 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.12  11:06:18
 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  0.333  0.686  0.685-  39 1.92
   2  0.115  0.446  0.548-  94 1.60  41 1.61  59 1.61  77 1.66
   3  0.995  0.229  0.102-  56 1.56  74 1.58  92 1.60  38 1.76
   4  0.547  0.663  0.561-  95 1.60  78 1.60  60 1.63  42 1.65
   5  0.452  0.336  0.443- 103 1.59  79 1.61  48 1.63  71 1.65
   6  0.336  0.892  0.776-  57 1.57  75 1.61  93 1.62  39 1.68
   7  0.887  0.558  0.221-  69 1.60  83 1.60  55 1.63 109 1.63
   8  0.665  0.117  0.218-  47 1.59  85 1.59 106 1.61  73 1.72
   9  0.994  0.767  0.906-  72 1.60 105 1.61  80 1.61  46 1.63
  10  0.199  0.986  0.905-  57 1.70  46 1.71  98 1.76  82 1.77
  11  0.764  0.751  0.895-  80 1.66  62 1.76  44 1.77  97 1.77
  12  0.997  0.776  0.121- 105 1.70  69 1.70  90 1.74  45 1.84
  13  0.234  0.239  0.111-  74 1.68  54 1.73 108 1.75  67 1.77
  14  0.005  0.229  0.891-  92 1.70  53 1.73  89 1.75  58 1.76
  15  0.883  0.342  0.228-  83 1.70  56 1.71  47 1.74  99 1.80
  16  0.445  0.112  0.211-  85 1.70  64 1.72  96 1.76  49 1.79
  17  0.327  0.438  0.777-  66 1.70  87 1.71  40 1.73 102 1.78
  18  0.676  0.103  0.433- 106 1.70  91 1.76  70 1.76  43 1.79
  19  0.337  0.900  0.554-  93 1.68  86 1.77  61 1.77  51 1.77
  20  0.675  0.569  0.223-  55 1.68  88 1.74  63 1.77 100 1.80
  21  0.564  0.901  0.779-  75 1.68 107 1.75  68 1.76  50 1.76
  22  0.118  0.669  0.767-  72 1.65  39 1.76  76 1.77 101 1.78
  23  0.883  0.546  0.448- 109 1.67  65 1.76  52 1.78  84 1.79
  24  0.100  0.434  0.771-  76 1.49  58 1.51  40 1.52  94 1.58
  25  0.457  0.118  0.442-  96 1.50  61 1.51  43 1.52  79 1.60
  26  0.669  0.560  0.454- 100 1.50  84 1.50  60 1.55  48 1.58
  27  0.112  0.668  0.542- 101 1.50  86 1.51  65 1.52  41 1.60
  28  0.447  0.345  0.219-  88 1.50  67 1.51  49 1.51 103 1.60
  29  0.551  0.663  0.783-  62 1.50  87 1.50  50 1.51  95 1.59
  30  0.898  0.335  0.450-  99 1.49  91 1.52  52 1.53  59 1.59
  31  0.218  0.007  0.127-  90 1.50  98 1.52  54 1.53  64 1.54
  32  0.332  0.440  0.549- 102 1.49  77 1.54  71 1.55  42 1.55
  33  0.563  0.892  0.551-  51 1.51 107 1.51  70 1.51  78 1.59
  34  0.242  0.228  0.894-  82 1.51 108 1.53  53 1.53  66 1.54
  35  0.764  0.781  0.112-  45 1.49  63 1.52  97 1.52  81 1.63
  36  0.786  0.992  0.879-  89 1.49  44 1.50  68 1.51 104 1.62
  37  0.788  0.010  0.094-  73 1.50  38 1.51  81 1.56 104 1.57
  38  0.914  0.081  0.098-  37 1.51   3 1.76
  39  0.265  0.750  0.767-   6 1.68  22 1.76   1 1.92
  40  0.213  0.455  0.805-  24 1.52  17 1.73
  41  0.136  0.567  0.511-  27 1.60   2 1.61
  42  0.430  0.556  0.521-  32 1.55   4 1.65
  43  0.570  0.136  0.473-  25 1.52  18 1.79
  44  0.793  0.886  0.858-  36 1.50  11 1.77
  45  0.885  0.813  0.122-  35 1.49  12 1.84
  46  0.057  0.905  0.902-   9 1.63  10 1.71
  47  0.741  0.250  0.226-   8 1.59  15 1.74
  48  0.568  0.441  0.479-  26 1.58   5 1.63
  49  0.466  0.249  0.184-  28 1.51  16 1.79
  50  0.544  0.767  0.811-  29 1.51  21 1.76
  51  0.451  0.878  0.523-  33 1.51  19 1.77
  52  0.874  0.423  0.500-  30 1.53  23 1.78
  53  0.128  0.222  0.886-  34 1.53  14 1.73
  54  0.209  0.112  0.158-  31 1.53  13 1.73
  55  0.773  0.545  0.173-   7 1.63  20 1.68
  56  0.945  0.265  0.187-   3 1.56  15 1.71
  57  0.273  0.932  0.847-   6 1.57  10 1.70
  58  0.009  0.319  0.801-  24 1.51  14 1.76
  59  0.005  0.343  0.501-  30 1.59   2 1.61
  60  0.645  0.647  0.509-  26 1.55   4 1.63
  61  0.360  0.014  0.482-  25 1.51  19 1.77
  62  0.649  0.659  0.826-  29 1.50  11 1.76
  63  0.687  0.699  0.185-  35 1.52  20 1.77
  64  0.314  0.007  0.183-  31 1.54  16 1.72
  65  0.014  0.655  0.483-  27 1.52  23 1.76
  66  0.324  0.324  0.830-  34 1.54  17 1.70
  67  0.340  0.339  0.185-  28 1.51  13 1.77
  68  0.693  0.998  0.827-  36 1.51  21 1.76
  69  0.981  0.688  0.212-   7 1.60  12 1.70
  70  0.658  0.987  0.500-  33 1.51  18 1.76
  71  0.349  0.350  0.492-  32 1.55   5 1.65
  72  0.046  0.718  0.828-   9 1.60  22 1.65
  73  0.723  0.060  0.141-  37 1.50   8 1.72
  74  0.118  0.253  0.118-   3 1.58  13 1.68
  75  0.459  0.925  0.812-   6 1.61  21 1.68
  76  0.078  0.528  0.800-  24 1.49  22 1.77
  77  0.223  0.431  0.512-  32 1.54   2 1.66
  78  0.563  0.779  0.518-  33 1.59   4 1.60
  79  0.445  0.223  0.483-  25 1.60   5 1.61
  80  0.864  0.717  0.879-   9 1.61  11 1.66
  81  0.754  0.894  0.139-  37 1.56  35 1.63
  82  0.237  0.120  0.858-  34 1.51  10 1.77
  83  0.922  0.469  0.178-   7 1.60  15 1.70
  84  0.773  0.567  0.496-  26 1.50  23 1.79
  85  0.547  0.082  0.173-   8 1.59  16 1.70
  86  0.215  0.777  0.519-  27 1.51  19 1.77
  87  0.446  0.558  0.808-  29 1.50  17 1.71
  88  0.542  0.460  0.198-  28 1.50  20 1.74
  89  0.895  0.095  0.863-  36 1.49  14 1.75
  90  0.111  0.904  0.153-  31 1.50  12 1.74
  91  0.805  0.216  0.468-  30 1.52  18 1.76
  92  0.976  0.266  0.999-   3 1.60  14 1.70
  93  0.341  0.937  0.669-   6 1.62  19 1.68
  94  0.103  0.428  0.660-  24 1.58   2 1.60
  95  0.568  0.660  0.672-  29 1.59   4 1.60
  96  0.450  0.124  0.336-  25 1.50  16 1.76
  97  0.718  0.748  0.013-  35 1.52  11 1.77
  98  0.247  0.014  0.022-  31 1.52  10 1.76
  99  0.929  0.361  0.349-  30 1.49  15 1.80
 100  0.669  0.580  0.350-  26 1.50  20 1.80
 101  0.081  0.651  0.645-  27 1.50  22 1.78
 102  0.330  0.417  0.652-  32 1.49  17 1.78
 103  0.437  0.336  0.332-   5 1.59  28 1.60
 104  0.748  0.986  0.989-  37 1.57  36 1.62
 105  0.005  0.729  0.010-   9 1.61  12 1.70
 106  0.659  0.059  0.318-   8 1.61  18 1.70
 107  0.586  0.904  0.656-  33 1.51  21 1.75
 108  0.285  0.258  0.995-  34 1.53  13 1.75
 109  0.856  0.528  0.332-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.4975542083
 B/A-ratio  =     1.0266717550
 C/A-ratio  =     1.0471732019
 COS(alpha) =     0.0071919441
 COS(beta)  =     0.0186937086
 COS(gamma) =     0.4995517183
  
  Lattice vectors:
  
 A1 = (  -6.6625464325,  11.7379685460,  -0.1205779968)
 A2 = (   7.0228890555,  11.9460897745,  -0.0432773497)
 A3 = (  -0.0795570487,   0.1134862576, -14.1335975433)


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 :    2289.8048

  direct lattice vectors                    reciprocal lattice vectors
    13.685435488  0.208121229  0.077300647     0.072445492  0.041119730 -0.000077618
    -6.662546433 11.737968546 -0.120577997    -0.001288439  0.084469333  0.000685502
     0.079557049 -0.113486258 14.133597543    -0.000407217  0.000495738  0.070759667

  length of vectors
    13.687236183 13.497554208 14.134277059     0.083301786  0.084481940  0.070762575

  position of ions in fractional coordinates (direct lattice)
     0.333227091  0.685632282  0.684757801
     0.114547508  0.445824995  0.548070997
     0.994944873  0.229498641  0.101503580
     0.546607529  0.663404841  0.561030354
     0.451572724  0.336142206  0.442998101
     0.336225924  0.891525480  0.775556662
     0.887037955  0.558447389  0.220996201
     0.665312529  0.117441615  0.217889497
     0.994066788  0.767401187  0.905699975
     0.198819200  0.985553395  0.904614244
     0.764012038  0.750933213  0.895087465
     0.997368785  0.775786624  0.121252897
     0.233527170  0.238976532  0.111331129
     0.004852096  0.228721382  0.891487291
     0.883272374  0.342401371  0.227555404
     0.445399112  0.111902255  0.211491516
     0.327034205  0.437516875  0.776783610
     0.675779381  0.102806276  0.432985315
     0.337045859  0.899734572  0.554490591
     0.674752952  0.569486883  0.223471485
     0.564037084  0.901066718  0.778513355
     0.118072947  0.668955749  0.767246814
     0.883100640  0.546459775  0.448078149
     0.099633176  0.434008392  0.771129023
     0.456979559  0.118248568  0.441509118
     0.669086673  0.560414733  0.454067992
     0.111501300  0.667753125  0.542087915
     0.446681687  0.344964910  0.219291371
     0.551468509  0.662740721  0.782900188
     0.897984264  0.334672153  0.450477079
     0.218200455  0.007051701  0.126745786
     0.332383158  0.439873529  0.549195900
     0.562996149  0.891939941  0.551410114
     0.242175229  0.228417804  0.893671929
     0.764459305  0.781492979  0.112377127
     0.785901723  0.992111825  0.879159385
     0.788454467  0.010396059  0.093879168
     0.913849547  0.081483843  0.097540166
     0.264723372  0.749569463  0.766527026
     0.213404696  0.455296344  0.805408212
     0.136195788  0.567016743  0.510772928
     0.430118771  0.555818314  0.521045777
     0.570120668  0.135782933  0.473040366
     0.793123262  0.886456287  0.857587967
     0.884642305  0.813316727  0.121795508
     0.056677536  0.904586909  0.901795544
     0.740748701  0.250359948  0.226458297
     0.568309275  0.441386456  0.479296762
     0.465587566  0.249156349  0.183549050
     0.544266168  0.767277458  0.811218020
     0.451007780  0.877575511  0.522948983
     0.874000403  0.422898221  0.499791559
     0.127588685  0.221709560  0.885771359
     0.208631821  0.111576008  0.157893861
     0.772875112  0.544887581  0.173448965
     0.944509643  0.265455924  0.186670607
     0.272889894  0.931991972  0.846645803
     0.008855579  0.319498142  0.801474737
     0.005196540  0.342725616  0.501007644
     0.644870239  0.646509848  0.509380862
     0.359926076  0.014153830  0.481742376
     0.649452364  0.658765603  0.825570926
     0.686839617  0.698539817  0.184549326
     0.313889078  0.007269606  0.182656222
     0.014202273  0.655439006  0.483023696
     0.323939047  0.323757645  0.829521156
     0.339692444  0.338713310  0.185353718
     0.693350575  0.998142785  0.826837734
     0.981179138  0.687686612  0.212009618
     0.658337840  0.986948269  0.500199996
     0.349099103  0.350342867  0.492043387
     0.046128541  0.718072881  0.827759642
     0.723156585  0.059756105  0.141449861
     0.118013470  0.253347349  0.118214182
     0.459390551  0.925107906  0.812015231
     0.077756118  0.528301519  0.800115983
     0.223089867  0.431001477  0.512476787
     0.563122917  0.779332161  0.517627190
     0.444850030  0.222537257  0.483390499
     0.864164174  0.716681231  0.879330882
     0.753645081  0.893866752  0.139389446
     0.237274843  0.120290920  0.858196230
     0.922013006  0.469379590  0.177531551
     0.772572725  0.567389416  0.496041706
     0.546524892  0.081600058  0.172820913
     0.215343971  0.776524664  0.518717808
     0.446016329  0.557656387  0.808172645
     0.541628192  0.460180872  0.198312291
     0.895419495  0.094972361  0.863192961
     0.110898267  0.904456225  0.152716674
     0.804609987  0.215868033  0.468162273
     0.975644629  0.266123857  0.999437038
     0.340609729  0.936635381  0.669354746
     0.103470936  0.428079977  0.659767055
     0.567818776  0.660287235  0.671705245
     0.450093896  0.123739739  0.335945497
     0.717612585  0.748392534  0.012974773
     0.247228790  0.014046167  0.022118140
     0.929174480  0.360784813  0.348864573
     0.668756589  0.580385646  0.350234009
     0.080635479  0.651251244  0.645265693
     0.329836193  0.416636699  0.652235995
     0.436562815  0.336195318  0.331789915
     0.748091573  0.986209950  0.988680815
     0.005396925  0.729107333  0.010473885
     0.658980736  0.059006154  0.317650516
     0.585911955  0.903923916  0.656325799
     0.285027855  0.258294185  0.995201995
     0.855503698  0.528354477  0.332416868

  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)
     0.072445492  0.041119730 -0.000077618     1.000000000  0.000000000 -0.000000000
    -0.001288439  0.084469333  0.000685502     0.000000000  1.000000000 -0.000000000
    -0.000407217  0.000495738  0.070759667     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083301786  0.084481940  0.070762575

  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 = 635040
   max r-space proj   IRMAX =   2882   max aug-charges    IRDMAX=  10425
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.20, 10.35, 10.59 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.41, 20.69, 21.17 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.  27.34 26.96 28.23*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=  -0.428E-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.               =      21.01       141.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.138921  2.152248 17.648664  1.297140
  Thomas-Fermi vector in A             =   2.275625
 
 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 :     2289.80
      direct lattice vectors                 reciprocal lattice vectors
    13.685435488  0.208121229  0.077300647     0.072445492  0.041119730 -0.000077618
    -6.662546433 11.737968546 -0.120577997    -0.001288439  0.084469333  0.000685502
     0.079557049 -0.113486258 14.133597543    -0.000407217  0.000495738  0.070759667

  length of vectors
    13.687236183 13.497554208 14.134277059     0.083301786  0.084481940  0.070762575


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2289.80
      direct lattice vectors                 reciprocal lattice vectors
    13.682304723  0.207414215  0.072225590     0.072463970  0.041125806 -0.000058118
    -6.661540863 11.737519939 -0.115848255    -0.001284106  0.084474687  0.000668495
     0.074194050 -0.110751442 14.137669184    -0.000380721  0.000482110  0.070738792

  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) 
   0.33322709  0.68563228  0.68475780
   0.11454751  0.44582499  0.54807100
   0.99494487  0.22949864  0.10150358
   0.54660753  0.66340484  0.56103035
   0.45157272  0.33614221  0.44299810
   0.33622592  0.89152548  0.77555666
   0.88703796  0.55844739  0.22099620
   0.66531253  0.11744162  0.21788950
   0.99406679  0.76740119  0.90569998
   0.19881920  0.98555340  0.90461424
   0.76401204  0.75093321  0.89508747
   0.99736879  0.77578662  0.12125290
   0.23352717  0.23897653  0.11133113
   0.00485210  0.22872138  0.89148729
   0.88327237  0.34240137  0.22755540
   0.44539911  0.11190225  0.21149152
   0.32703420  0.43751687  0.77678361
   0.67577938  0.10280628  0.43298531
   0.33704586  0.89973457  0.55449059
   0.67475295  0.56948688  0.22347148
   0.56403708  0.90106672  0.77851335
   0.11807295  0.66895575  0.76724681
   0.88310064  0.54645977  0.44807815
   0.09963318  0.43400839  0.77112902
   0.45697956  0.11824857  0.44150912
   0.66908667  0.56041473  0.45406799
   0.11150130  0.66775313  0.54208792
   0.44668169  0.34496491  0.21929137
   0.55146851  0.66274072  0.78290019
   0.89798426  0.33467215  0.45047708
   0.21820046  0.00705170  0.12674579
   0.33238316  0.43987353  0.54919590
   0.56299615  0.89193994  0.55141011
   0.24217523  0.22841780  0.89367193
   0.76445930  0.78149298  0.11237713
   0.78590172  0.99211182  0.87915938
   0.78845447  0.01039606  0.09387917
   0.91384955  0.08148384  0.09754017
   0.26472337  0.74956946  0.76652703
   0.21340470  0.45529634  0.80540821
   0.13619579  0.56701674  0.51077293
   0.43011877  0.55581831  0.52104578
   0.57012067  0.13578293  0.47304037
   0.79312326  0.88645629  0.85758797
   0.88464230  0.81331673  0.12179551
   0.05667754  0.90458691  0.90179554
   0.74074870  0.25035995  0.22645830
   0.56830927  0.44138646  0.47929676
   0.46558757  0.24915635  0.18354905
   0.54426617  0.76727746  0.81121802
   0.45100778  0.87757551  0.52294898
   0.87400040  0.42289822  0.49979156
   0.12758868  0.22170956  0.88577136
   0.20863182  0.11157601  0.15789386
   0.77287511  0.54488758  0.17344897
   0.94450964  0.26545592  0.18667061
   0.27288989  0.93199197  0.84664580
   0.00885558  0.31949814  0.80147474
   0.00519654  0.34272562  0.50100764
   0.64487024  0.64650985  0.50938086
   0.35992608  0.01415383  0.48174238
   0.64945236  0.65876560  0.82557093
   0.68683962  0.69853982  0.18454933
   0.31388908  0.00726961  0.18265622
   0.01420227  0.65543901  0.48302370
   0.32393905  0.32375764  0.82952116
   0.33969244  0.33871331  0.18535372
   0.69335057  0.99814279  0.82683773
   0.98117914  0.68768661  0.21200962
   0.65833784  0.98694827  0.50020000
   0.34909910  0.35034287  0.49204339
   0.04612854  0.71807288  0.82775964
   0.72315658  0.05975611  0.14144986
   0.11801347  0.25334735  0.11821418
   0.45939055  0.92510791  0.81201523
   0.07775612  0.52830152  0.80011598
   0.22308987  0.43100148  0.51247679
   0.56312292  0.77933216  0.51762719
   0.44485003  0.22253726  0.48339050
   0.86416417  0.71668123  0.87933088
   0.75364508  0.89386675  0.13938945
   0.23727484  0.12029092  0.85819623
   0.92201301  0.46937959  0.17753155
   0.77257272  0.56738942  0.49604171
   0.54652489  0.08160006  0.17282091
   0.21534397  0.77652466  0.51871781
   0.44601633  0.55765639  0.80817265
   0.54162819  0.46018087  0.19831229
   0.89541950  0.09497236  0.86319296
   0.11089827  0.90445623  0.15271667
   0.80460999  0.21586803  0.46816227
   0.97564463  0.26612386  0.99943704
   0.34060973  0.93663538  0.66935475
   0.10347094  0.42807998  0.65976706
   0.56781878  0.66028724  0.67170525
   0.45009390  0.12373974  0.33594550
   0.71761258  0.74839253  0.01297477
   0.24722879  0.01404617  0.02211814
   0.92917448  0.36078481  0.34886457
   0.66875659  0.58038565  0.35023401
   0.08063548  0.65125124  0.64526569
   0.32983619  0.41663670  0.65223599
   0.43656281  0.33619532  0.33178991
   0.74809157  0.98620995  0.98868081
   0.00539693  0.72910733  0.01047389
   0.65898074  0.05900615  0.31765052
   0.58591196  0.90392392  0.65632580
   0.28502785  0.25829419  0.99520199
   0.85550370  0.52835448  0.33241687
 
 position of ions in cartesian coordinates  (Angst):
   0.04677825  8.03957120  9.62117767
  -1.35909429  5.19472101  7.70131281
  12.09528385  2.88939771  1.48384814
   3.10523044  7.83711656  7.89163833
   3.97564994  3.98933432  6.25553239
  -1.27673071 10.44665877 10.87989786
   8.43640086  6.71456928  3.12470351
   8.33996612  1.49226418  3.11683067
   8.56344568  9.11183290 12.78510925
  -3.77339949 11.50711197 12.68198646
   5.52392058  8.87185743 12.61931860
   8.49035829  9.29997207  1.69729410
   1.61258595  2.84106642  1.56274586
  -1.38653969  2.58456265 12.57271889
   9.82480569  4.17709984  3.24316796
   5.36675248  1.38220078  3.01007266
   1.62242763  5.11546781 10.95127196
   8.59783058  1.29824298  6.15948219
  -1.33779036 10.56827544  7.75451252
   5.45783393  6.79968859  3.14194728
   1.77763050 10.60573032 10.93814605
  -2.78002915  7.78968306 10.77242346
   8.48045099  6.54726892  6.33532946
  -1.46672891  5.02760009 10.85419712
   5.50125285  1.43299991  6.26117882
   5.45907762  6.66585117  6.40176140
  -2.87986544  7.79975144  7.58975521
   3.83213486  4.11726465  3.09230959
   3.19383111  7.80515362 11.02791310
  10.09537558  4.06413783  6.39592240
   2.94926949  0.11380088  1.80739068
   1.66182285  5.17007146  7.73476818
   1.80612476 10.52415695  7.72938027
   1.86352715  2.63014333 12.62197751
   5.26416563  9.31948696  1.55315543
   4.21535956 11.70916772 12.36680877
  10.72854727  0.27546873  1.38654489
  11.97129913  1.13557681  1.43940945
  -1.31020410  8.76652705 10.76386619
  -0.04882093  5.29726544 11.34491312
  -1.87324113  6.62600423  7.16121728
   2.22465023  6.55456319  7.33048031
   6.93532322  1.65878643  6.71346041
   5.01640823 10.47293736 12.07522500
   6.69764443  9.71697689  1.69172402
  -5.17945133 10.52746708 12.64092322
   8.48745014  3.06718282  3.22774289
   4.87493359  5.24486397  6.76489671
   4.72635547  3.00065775  2.60015584
   2.40103595  9.02748992 11.41498437
   0.36695456 10.33547052  7.32019735
   9.18325905  5.08914458  7.08042133
   0.33942583  2.52845088 12.50226529
   2.12439856  1.33517760  2.23428205
   6.96059276  6.53704094  2.44550016
  11.17226433  3.29130125  2.67933029
  -2.40746610 10.90040397 11.87486788
  -1.94371579  3.66114581 11.28988146
  -2.17244973  3.96712653  7.04011693
   4.55845301  7.66511572  7.17127813
   4.86977055  0.18637433  6.83486874
   4.56466200  7.77404380 11.63905766
   4.76032751  8.32144050  2.57721052
   4.26180623  0.12992842  2.60497680
  -4.13410058  7.64166168  6.74892884
   2.34219084  3.77353639 11.71012083
   2.40689207  4.02546829  2.60513192
   2.90441268 11.76663487 11.61943415
   8.86298667  8.25218785  2.98938453
   2.47384580 11.66501600  7.00151113
   2.48254315  4.12912833  6.93908516
  -4.08705063  8.34437788 11.61620361
   9.50983830  0.83586691  2.04789061
  -0.06346797  2.98492864  1.64936607
   0.18798691 10.86234385 11.40066001
  -2.39205219  6.12656714 11.25082635
   0.22228577  5.04735244  7.20841636
   2.55542654  9.20623065  7.26549384
   4.64375870  2.64985988  6.83960087
   7.12149804  8.49244069 12.40849326
   4.36962181 10.63321057  1.92055092
   2.51404128  1.36395949 12.13323719
   9.50501008  5.68130595  2.52383485
   6.83219947  6.76449399  7.00215953
   6.94951610  1.05194954  2.47498879
  -2.18528795  9.10077239  7.25436318
   2.45281195  6.54686211 11.38962318
   4.36221839  5.49180720  2.78924664
  11.69012106  1.20317785 12.25778684
  -4.49614083 10.62222776  2.05795100
   9.61045288  2.64817862  6.65298509
  11.65857133  3.21338345 14.16897015
  -1.52573235 10.98912219  9.37378232
  -1.38356878  4.97144931  9.28126337
   3.42509176  7.79237662  9.45788825
   5.36203606  1.50800206  4.76799072
   4.83567296  8.93248598  0.14861247
   3.29161007  0.21381692  0.33002618
  10.34016646  4.38867039  4.95903454
   5.31324242  6.91198416  4.93178010
  -3.18412457  7.58791978  9.04763221
   1.78998055  4.88509456  9.19370039
   3.76103155  3.99945447  4.68259396
   3.74594590 11.61959343 13.91252948
  -4.78301892  8.55817352  0.06053656
   8.65057844  0.79371130  4.53336935
   2.04824054 10.65768726  9.21254274
   2.25900865  2.97822762 14.05667271
   8.21420054  6.34213197  4.70066929
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   76403

 maximum and minimum number of plane-waves per node :      1914     1906

 maximum number of plane-waves:     76403
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      47026.42 KBytes
  max/ min on nodes  :       1794.91       1009.69


 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    56554. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7455. kBytes
   fftplans  :       1695. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :       9984. kBytes
 
     INWAV:  cpu time      2.8147: real time      2.8220
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          424
 Maximum index for augmentation-charges          370 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.134
 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      0.6160: real time      0.6182
    SETDIJ:  cpu time      1.7129: real time      1.7172
    TRIAL :  cpu time      3.4268: real time      3.4408
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.7643: real time      5.7852

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1004025E+04  (-0.2227554E-02)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1517616 magnetization       0.0672098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66422.07712130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74932222
  PAW double counting   =     84681.43507893   -92115.53180582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.05021277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02467199 eV

  energy without entropy =    -1004.02467199  energy(sigma->0) =    -1004.02467199


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




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


    TRIAL :  cpu time      2.9372: real time      2.9441
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9391: real time      2.9464

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.1963337E-03  (-0.1963340E-03)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1517616 magnetization       0.0672098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66422.07712130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74932222
  PAW double counting   =     84681.43507893   -92115.53180582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.05040911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02486832 eV

  energy without entropy =    -1004.02486832  energy(sigma->0) =    -1004.02486832


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




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


    TRIAL :  cpu time      3.5510: real time      3.5595
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.5523: real time      3.5611

 eigenvalue-minimisations  :  4050
 total energy-change (2. order) :-0.3101800E-04  (-0.3101834E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1517616 magnetization       0.0672098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66422.07712130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74932222
  PAW double counting   =     84681.43507893   -92115.53180582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.05044012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02489934 eV

  energy without entropy =    -1004.02489934  energy(sigma->0) =    -1004.02489934


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




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


    TRIAL :  cpu time      3.2536: real time      3.2613
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2552: real time      3.2631

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.8881238E-05  (-0.8881406E-05)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1517616 magnetization       0.0672098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66422.07712130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74932222
  PAW double counting   =     84681.43507893   -92115.53180582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.05044901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02490822 eV

  energy without entropy =    -1004.02490822  energy(sigma->0) =    -1004.02490822


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




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


    TRIAL :  cpu time      2.5610: real time      2.5671
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      2.7201: real time      2.7269

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.2245040E-05  (-0.2245197E-05)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1584817 magnetization       0.0673095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66422.07712130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74932222
  PAW double counting   =     84681.43507893   -92115.53180582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.05045125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02491047 eV

  energy without entropy =    -1004.02491047  energy(sigma->0) =    -1004.02491047


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




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


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.7875: real time      1.7917
    TRIAL :  cpu time      2.0279: real time      2.0337
    CORREC:  cpu time      3.2727: real time      3.2812
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6936: real time      7.7141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5172500E-04  (-0.2188675E-05)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586155 magnetization       0.0673144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66421.92538803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74791430
  PAW double counting   =     84681.72575926   -92116.09333382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.92998065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02496219 eV

  energy without entropy =    -1004.02496219  energy(sigma->0) =    -1004.02496219


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




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


    POTLOK:  cpu time      0.5017: real time      0.5029
    SETDIJ:  cpu time      1.8294: real time      1.8338
    TRIAL :  cpu time      2.0225: real time      2.0276
    CORREC:  cpu time      3.2147: real time      3.2226
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.7327: real time      7.7516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784749E-05  (-0.3346196E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586271 magnetization       0.0673160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66421.97439336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74975035
  PAW double counting   =     84681.78729933   -92116.17421686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.86347019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02496398 eV

  energy without entropy =    -1004.02496398  energy(sigma->0) =    -1004.02496398


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




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


    POTLOK:  cpu time      0.4983: real time      0.4995
    SETDIJ:  cpu time      1.7551: real time      1.7592
    TRIAL :  cpu time      2.0276: real time      2.0326
    CORREC:  cpu time      3.1794: real time      3.1872
    EDDIAG:  cpu time      0.5225: real time      0.5241
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      8.1420: real time      8.1625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4158937E-07  (-0.6707657E-07)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586141 magnetization       0.0673164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.66513241
  Ewald energy   TEWEN  =     -3212.49190726
  -Hartree energ DENC   =    -66421.98936528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75029407
  PAW double counting   =     84681.80720450   -92116.19852619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.84463780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02496394 eV

  energy without entropy =    -1004.02496394  energy(sigma->0) =    -1004.02496394


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


  average scaling for gradient   0.8095


 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 -87.1330       2 -54.9240       3 -51.8385       4 -55.1662       5 -55.0826
       6 -51.3974       7 -50.6478       8 -52.0709       9 -50.4071      10-103.8883
      11-105.1560      12-103.9354      13-104.8678      14-105.4192      15-103.9347
      16-105.2280      17-106.2775      18-105.7637      19-105.6609      20-105.4658
      21-105.5326      22-104.8626      23-105.5331      24 -85.5181      25 -85.5311
      26 -86.2735      27 -85.4612      28 -85.3661      29 -85.6827      30 -85.2568
      31 -83.8241      32 -87.2118      33 -85.5715      34 -84.4266      35 -85.3395
      36 -85.5937      37 -86.3327      38-126.0806      39-124.4218      40-125.7450
      41-126.6565      42-127.7346      43-125.5992      44-125.5039      45-125.0283
      46-122.4978      47-123.3678      48-127.2539      49-125.3250      50-125.7216
      51-125.6109      52-125.3624      53-124.8918      54-124.2665      55-123.0739
      56-123.3321      57-122.9667      58-125.4749      59-126.4929      60-127.0214
      61-125.4971      62-125.4538      63-125.3752      64-124.2793      65-125.4114
      66-125.0080      67-125.1639      68-125.5204      69-122.5597      70-125.4849
      71-127.5980      72-122.7997      73-126.2803      74-123.6638      75-123.5545
      76-125.3496      77-127.6327      78-126.8185      79-126.7691      80-122.9128
      81-127.0045      82-124.3354      83-122.5979      84-125.9568      85-123.6395
      86-125.5819      87-125.8615      88-125.3840      89-125.6079      90-124.0390
      91-125.5167      92-123.7283      93-123.5562      94-126.8634      95-127.0418
      96-125.4518      97-125.3920      98-124.0202      99-124.8934     100-126.0274
     101-125.3281     102-126.8447     103-126.8121     104-127.1503     105-122.3915
     106-123.8656     107-125.6807     108-124.6734     109-123.2861
 
 
 
 E-fermi :   0.4807     XC(G=0):  -6.6531     alpha+bet : -6.1416

 Fermi energy:         0.4807086963

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1262      1.00000
      2    -141.0385      1.00000
      3    -140.8814      1.00000
      4    -138.0042      1.00000
      5    -137.7624      1.00000
      6    -137.3311      1.00000
      7    -136.5750      1.00000
      8    -136.3363      1.00000
      9    -114.5362      1.00000
     10    -107.1042      1.00000
     11    -106.5877      1.00000
     12    -106.4833      1.00000
     13    -106.3578      1.00000
     14    -106.3539      1.00000
     15    -106.2912      1.00000
     16    -106.2430      1.00000
     17    -106.0506      1.00000
     18    -105.9782      1.00000
     19    -105.6913      1.00000
     20    -105.6848      1.00000
     21    -104.7616      1.00000
     22    -104.7578      1.00000
     23    -104.7113      1.00000
     24     -95.3716      1.00000
     25     -95.3442      1.00000
     26     -95.3258      1.00000
     27     -95.2757      1.00000
     28     -95.2628      1.00000
     29     -95.2336      1.00000
     30     -95.1305      1.00000
     31     -95.0936      1.00000
     32     -95.0808      1.00000
     33     -92.2976      1.00000
     34     -92.1881      1.00000
     35     -92.1738      1.00000
     36     -92.0576      1.00000
     37     -91.9436      1.00000
     38     -91.9272      1.00000
     39     -91.5792      1.00000
     40     -91.5379      1.00000
     41     -91.5208      1.00000
     42     -90.8169      1.00000
     43     -90.7905      1.00000
     44     -90.7608      1.00000
     45     -90.5635      1.00000
     46     -90.5485      1.00000
     47     -90.5394      1.00000
     48     -70.4927      1.00000
     49     -70.4522      1.00000
     50     -70.3490      1.00000
     51     -66.8705      1.00000
     52     -66.8270      1.00000
     53     -66.7984      1.00000
     54     -66.3408      1.00000
     55     -66.3259      1.00000
     56     -66.2819      1.00000
     57     -66.2452      1.00000
     58     -66.2159      1.00000
     59     -66.1748      1.00000
     60     -66.1175      1.00000
     61     -66.1089      1.00000
     62     -66.1044      1.00000
     63     -66.0998      1.00000
     64     -66.0658      1.00000
     65     -66.0414      1.00000
     66     -66.0306      1.00000
     67     -66.0191      1.00000
     68     -65.9933      1.00000
     69     -65.9845      1.00000
     70     -65.9701      1.00000
     71     -65.9367      1.00000
     72     -65.8289      1.00000
     73     -65.7771      1.00000
     74     -65.7430      1.00000
     75     -65.7304      1.00000
     76     -65.7203      1.00000
     77     -65.6534      1.00000
     78     -65.4519      1.00000
     79     -65.4405      1.00000
     80     -65.4225      1.00000
     81     -65.4213      1.00000
     82     -65.3953      1.00000
     83     -65.3662      1.00000
     84     -64.5390      1.00000
     85     -64.5333      1.00000
     86     -64.4939      1.00000
     87     -64.4831      1.00000
     88     -64.4738      1.00000
     89     -64.4445      1.00000
     90     -64.4397      1.00000
     91     -64.4325      1.00000
     92     -64.4003      1.00000
     93     -26.5493      1.00000
     94     -25.9356      1.00000
     95     -25.7111      1.00000
     96     -25.2485      1.00000
     97     -25.1550      1.00000
     98     -25.0321      1.00000
     99     -24.9863      1.00000
    100     -24.8795      1.00000
    101     -24.8047      1.00000
    102     -24.7127      1.00000
    103     -24.6001      1.00000
    104     -24.4631      1.00000
    105     -24.3814      1.00000
    106     -24.2178      1.00000
    107     -23.8193      1.00000
    108     -23.7933      1.00000
    109     -23.7251      1.00000
    110     -23.3864      1.00000
    111     -23.2343      1.00000
    112     -23.2023      1.00000
    113     -23.1986      1.00000
    114     -23.1357      1.00000
    115     -23.0408      1.00000
    116     -23.0260      1.00000
    117     -22.9936      1.00000
    118     -22.9898      1.00000
    119     -22.8510      1.00000
    120     -22.8170      1.00000
    121     -22.7053      1.00000
    122     -22.6660      1.00000
    123     -22.5298      1.00000
    124     -22.4042      1.00000
    125     -22.3296      1.00000
    126     -22.3149      1.00000
    127     -22.2471      1.00000
    128     -22.2436      1.00000
    129     -22.1698      1.00000
    130     -22.1562      1.00000
    131     -22.1339      1.00000
    132     -22.1299      1.00000
    133     -22.0825      1.00000
    134     -22.0291      1.00000
    135     -22.0117      1.00000
    136     -21.9531      1.00000
    137     -21.9393      1.00000
    138     -21.8856      1.00000
    139     -21.7832      1.00000
    140     -21.7204      1.00000
    141     -21.4807      1.00000
    142     -21.3080      1.00000
    143     -21.1663      1.00000
    144     -21.1165      1.00000
    145     -20.8671      1.00000
    146     -20.8112      1.00000
    147     -20.7658      1.00000
    148     -20.6818      1.00000
    149     -20.6513      1.00000
    150     -20.3697      1.00000
    151     -20.0987      1.00000
    152     -20.0623      1.00000
    153     -19.9450      1.00000
    154     -19.8986      1.00000
    155     -19.7976      1.00000
    156     -19.7017      1.00000
    157     -19.5349      1.00000
    158     -19.3020      1.00000
    159     -19.2926      1.00000
    160     -19.0214      1.00000
    161     -18.9954      1.00000
    162     -18.8569      1.00000
    163     -18.7698      1.00000
    164     -18.5346      1.00000
    165     -15.0520      1.00000
    166     -14.4114      1.00000
    167     -14.0182      1.00000
    168     -13.8101      1.00000
    169     -13.3585      1.00000
    170     -12.8539      1.00000
    171     -12.8041      1.00000
    172     -12.6270      1.00000
    173     -12.4888      1.00000
    174     -12.4076      1.00000
    175     -12.1257      1.00000
    176     -11.9498      1.00000
    177     -11.5854      1.00000
    178     -11.5037      1.00000
    179     -11.3623      1.00000
    180     -11.3041      1.00000
    181     -10.9518      1.00000
    182     -10.8416      1.00000
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    411       6.0346      0.00000
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    520       9.8040      0.00000
 Fermi energy:         0.4807086963

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1252      1.00000
      2    -141.0384      1.00000
      3    -140.8815      1.00000
      4    -138.0042      1.00000
      5    -137.7624      1.00000
      6    -137.3310      1.00000
      7    -136.5750      1.00000
      8    -136.3363      1.00000
      9    -114.4333      1.00000
     10    -107.1042      1.00000
     11    -106.5877      1.00000
     12    -106.4834      1.00000
     13    -106.3578      1.00000
     14    -106.3539      1.00000
     15    -106.2912      1.00000
     16    -106.2430      1.00000
     17    -106.0506      1.00000
     18    -105.9781      1.00000
     19    -105.6913      1.00000
     20    -105.6847      1.00000
     21    -104.7616      1.00000
     22    -104.7578      1.00000
     23    -104.7113      1.00000
     24     -95.3705      1.00000
     25     -95.3427      1.00000
     26     -95.3252      1.00000
     27     -95.2757      1.00000
     28     -95.2628      1.00000
     29     -95.2336      1.00000
     30     -95.1307      1.00000
     31     -95.0937      1.00000
     32     -95.0808      1.00000
     33     -92.2976      1.00000
     34     -92.1881      1.00000
     35     -92.1738      1.00000
     36     -92.0576      1.00000
     37     -91.9436      1.00000
     38     -91.9272      1.00000
     39     -91.5792      1.00000
     40     -91.5380      1.00000
     41     -91.5208      1.00000
     42     -90.8169      1.00000
     43     -90.7905      1.00000
     44     -90.7608      1.00000
     45     -90.5635      1.00000
     46     -90.5485      1.00000
     47     -90.5394      1.00000
     48     -70.3585      1.00000
     49     -70.3329      1.00000
     50     -70.2662      1.00000
     51     -66.8706      1.00000
     52     -66.8271      1.00000
     53     -66.7981      1.00000
     54     -66.3407      1.00000
     55     -66.3259      1.00000
     56     -66.2819      1.00000
     57     -66.2453      1.00000
     58     -66.2160      1.00000
     59     -66.1749      1.00000
     60     -66.1175      1.00000
     61     -66.1089      1.00000
     62     -66.1044      1.00000
     63     -66.0998      1.00000
     64     -66.0658      1.00000
     65     -66.0414      1.00000
     66     -66.0306      1.00000
     67     -66.0191      1.00000
     68     -65.9933      1.00000
     69     -65.9845      1.00000
     70     -65.9701      1.00000
     71     -65.9367      1.00000
     72     -65.8289      1.00000
     73     -65.7771      1.00000
     74     -65.7430      1.00000
     75     -65.7304      1.00000
     76     -65.7203      1.00000
     77     -65.6534      1.00000
     78     -65.4519      1.00000
     79     -65.4405      1.00000
     80     -65.4225      1.00000
     81     -65.4209      1.00000
     82     -65.3953      1.00000
     83     -65.3664      1.00000
     84     -64.5390      1.00000
     85     -64.5333      1.00000
     86     -64.4939      1.00000
     87     -64.4831      1.00000
     88     -64.4737      1.00000
     89     -64.4445      1.00000
     90     -64.4397      1.00000
     91     -64.4325      1.00000
     92     -64.4002      1.00000
     93     -26.5359      1.00000
     94     -25.9355      1.00000
     95     -25.7095      1.00000
     96     -25.2337      1.00000
     97     -25.1496      1.00000
     98     -25.0296      1.00000
     99     -24.9744      1.00000
    100     -24.8792      1.00000
    101     -24.8004      1.00000
    102     -24.7123      1.00000
    103     -24.5981      1.00000
    104     -24.4402      1.00000
    105     -24.3764      1.00000
    106     -24.2176      1.00000
    107     -23.8093      1.00000
    108     -23.7881      1.00000
    109     -23.7171      1.00000
    110     -23.3736      1.00000
    111     -23.2338      1.00000
    112     -23.2003      1.00000
    113     -23.1924      1.00000
    114     -23.1224      1.00000
    115     -23.0402      1.00000
    116     -23.0195      1.00000
    117     -22.9933      1.00000
    118     -22.9819      1.00000
    119     -22.8438      1.00000
    120     -22.8162      1.00000
    121     -22.7047      1.00000
    122     -22.6639      1.00000
    123     -22.5197      1.00000
    124     -22.3988      1.00000
    125     -22.3252      1.00000
    126     -22.3125      1.00000
    127     -22.2421      1.00000
    128     -22.2399      1.00000
    129     -22.1671      1.00000
    130     -22.1541      1.00000
    131     -22.1318      1.00000
    132     -22.1281      1.00000
    133     -22.0801      1.00000
    134     -22.0288      1.00000
    135     -22.0103      1.00000
    136     -21.9530      1.00000
    137     -21.9384      1.00000
    138     -21.8856      1.00000
    139     -21.7832      1.00000
    140     -21.7203      1.00000
    141     -21.4805      1.00000
    142     -21.3079      1.00000
    143     -21.1573      1.00000
    144     -21.0633      1.00000
    145     -20.8671      1.00000
    146     -20.8112      1.00000
    147     -20.7658      1.00000
    148     -20.6818      1.00000
    149     -20.6510      1.00000
    150     -20.3697      1.00000
    151     -20.0822      1.00000
    152     -20.0306      1.00000
    153     -19.9450      1.00000
    154     -19.8985      1.00000
    155     -19.7976      1.00000
    156     -19.7007      1.00000
    157     -19.5349      1.00000
    158     -19.2949      1.00000
    159     -19.2925      1.00000
    160     -19.0201      1.00000
    161     -18.9952      1.00000
    162     -18.8566      1.00000
    163     -18.7690      1.00000
    164     -18.5346      1.00000
    165     -15.0446      1.00000
    166     -14.4113      1.00000
    167     -14.0132      1.00000
    168     -13.8049      1.00000
    169     -13.3526      1.00000
    170     -12.8533      1.00000
    171     -12.7965      1.00000
    172     -12.6220      1.00000
    173     -12.4854      1.00000
    174     -12.4052      1.00000
    175     -12.1238      1.00000
    176     -11.9424      1.00000
    177     -11.5816      1.00000
    178     -11.5018      1.00000
    179     -11.3558      1.00000
    180     -11.3010      1.00000
    181     -10.9492      1.00000
    182     -10.8406      1.00000
    183     -10.6853      1.00000
    184     -10.6329      1.00000
    185     -10.5309      1.00000
    186     -10.4437      1.00000
    187     -10.4277      1.00000
    188     -10.3022      1.00000
    189     -10.1707      1.00000
    190     -10.1144      1.00000
    191      -9.9993      1.00000
    192      -9.8851      1.00000
    193      -9.8096      1.00000
    194      -9.7350      1.00000
    195      -9.6168      1.00000
    196      -9.5767      1.00000
    197      -9.4277      1.00000
    198      -9.3262      1.00000
    199      -9.2920      1.00000
    200      -9.1704      1.00000
    201      -9.1210      1.00000
    202      -9.0442      1.00000
    203      -8.9857      1.00000
    204      -8.9370      1.00000
    205      -8.9098      1.00000
    206      -8.8837      1.00000
    207      -8.8291      1.00000
    208      -8.7738      1.00000
    209      -8.7646      1.00000
    210      -8.6557      1.00000
    211      -8.6298      1.00000
    212      -8.5835      1.00000
    213      -8.5026      1.00000
    214      -8.4699      1.00000
    215      -8.4536      1.00000
    216      -8.2493      1.00000
    217      -8.1936      1.00000
    218      -8.0425      1.00000
    219      -7.9643      1.00000
    220      -7.9484      1.00000
    221      -7.8782      1.00000
    222      -7.8461      1.00000
    223      -7.7485      1.00000
    224      -7.6760      1.00000
    225      -7.6164      1.00000
    226      -7.5915      1.00000
    227      -7.5747      1.00000
    228      -7.5267      1.00000
    229      -7.4916      1.00000
    230      -7.4337      1.00000
    231      -7.3922      1.00000
    232      -7.3644      1.00000
    233      -7.3468      1.00000
    234      -7.2762      1.00000
    235      -7.1168      1.00000
    236      -6.9842      1.00000
    237      -6.9090      1.00000
    238      -6.8573      1.00000
    239      -6.8106      1.00000
    240      -6.7626      1.00000
    241      -6.7215      1.00000
    242      -6.6842      1.00000
    243      -6.6682      1.00000
    244      -6.6084      1.00000
    245      -6.5903      1.00000
    246      -6.5269      1.00000
    247      -6.5140      1.00000
    248      -6.4448      1.00000
    249      -6.3999      1.00000
    250      -6.3599      1.00000
    251      -6.3556      1.00000
    252      -6.3107      1.00000
    253      -6.2684      1.00000
    254      -6.2382      1.00000
    255      -6.2070      1.00000
    256      -6.1881      1.00000
    257      -6.1630      1.00000
    258      -6.1037      1.00000
    259      -6.0962      1.00000
    260      -6.0796      1.00000
    261      -6.0427      1.00000
    262      -6.0159      1.00000
    263      -6.0052      1.00000
    264      -5.9843      1.00000
    265      -5.9296      1.00000
    266      -5.9008      1.00000
    267      -5.8876      1.00000
    268      -5.8584      1.00000
    269      -5.8525      1.00000
    270      -5.8192      1.00000
    271      -5.7946      1.00000
    272      -5.7725      1.00000
    273      -5.7664      1.00000
    274      -5.7183      1.00000
    275      -5.6869      1.00000
    276      -5.6332      1.00000
    277      -5.6031      1.00000
    278      -5.5889      1.00000
    279      -5.5867      1.00000
    280      -5.5600      1.00000
    281      -5.5312      1.00000
    282      -5.5132      1.00000
    283      -5.5029      1.00000
    284      -5.4533      1.00000
    285      -5.4158      1.00000
    286      -5.3858      1.00000
    287      -5.3661      1.00000
    288      -5.3633      1.00000
    289      -5.3382      1.00000
    290      -5.3184      1.00000
    291      -5.2926      1.00000
    292      -5.2864      1.00000
    293      -5.2606      1.00000
    294      -5.2507      1.00000
    295      -5.2202      1.00000
    296      -5.1904      1.00000
    297      -5.1070      1.00000
    298      -5.0392      1.00000
    299      -5.0316      1.00000
    300      -4.9970      1.00000
    301      -4.9518      1.00000
    302      -4.8708      1.00000
    303      -4.8066      1.00000
    304      -4.7582      1.00000
    305      -4.7470      1.00000
    306      -4.6978      1.00000
    307      -4.6659      1.00000
    308      -4.5873      1.00000
    309      -4.5596      1.00000
    310      -4.5186      1.00000
    311      -4.4980      1.00000
    312      -4.4534      1.00000
    313      -4.4336      1.00000
    314      -4.4216      1.00000
    315      -4.3802      1.00000
    316      -4.3638      1.00000
    317      -4.3544      1.00000
    318      -4.3486      1.00000
    319      -4.3018      1.00000
    320      -4.2512      1.00000
    321      -4.2038      1.00000
    322      -4.1841      1.00000
    323      -4.1455      1.00000
    324      -4.1230      1.00000
    325      -4.0882      1.00000
    326      -4.0595      1.00000
    327      -4.0442      1.00000
    328      -3.9858      1.00000
    329      -3.9543      1.00000
    330      -3.9247      1.00000
    331      -3.9220      1.00000
    332      -3.9105      1.00000
    333      -3.8952      1.00000
    334      -3.8629      1.00000
    335      -3.8405      1.00000
    336      -3.8286      1.00000
    337      -3.8047      1.00000
    338      -3.7898      1.00000
    339      -3.7366      1.00000
    340      -3.7148      1.00000
    341      -3.6864      1.00000
    342      -3.6612      1.00000
    343      -3.6163      1.00000
    344      -3.5974      1.00000
    345      -3.5348      1.00000
    346      -3.4841      1.00000
    347      -3.4426      1.00000
    348      -3.3930      1.00000
    349      -3.3259      1.00000
    350      -3.2278      1.00000
    351      -3.1891      1.00000
    352      -3.1649      1.00000
    353      -3.1556      1.00000
    354      -3.0981      1.00000
    355      -3.0772      1.00000
    356      -3.0554      1.00000
    357      -3.0094      1.00000
    358      -2.9454      1.00000
    359      -2.8857      1.00000
    360      -2.8650      1.00000
    361      -2.7849      1.00000
    362      -2.7663      1.00000
    363      -2.7017      1.00000
    364      -2.5786      1.00000
    365      -2.5722      1.00000
    366      -2.5434      1.00000
    367      -2.4994      1.00000
    368      -2.4710      1.00000
    369      -2.4255      1.00000
    370      -2.3893      1.00000
    371      -2.2160      1.00000
    372      -2.1809      1.00000
    373      -2.1470      1.00000
    374      -1.9882      1.00000
    375      -1.8789      1.00000
    376      -1.8087      1.00000
    377      -1.7102      1.00000
    378      -1.5165      1.00000
    379      -1.4121      1.00000
    380      -1.1675      1.00000
    381      -0.8924      1.00000
    382      -0.8773      1.00000
    383      -0.8486      1.00000
    384      -0.6567      1.00000
    385      -0.4706      1.00000
    386       1.7119      0.00000
    387       3.3911      0.00000
    388       4.0153      0.00000
    389       4.2032      0.00000
    390       4.2982      0.00000
    391       4.5446      0.00000
    392       4.7053      0.00000
    393       4.7699      0.00000
    394       4.9479      0.00000
    395       5.0984      0.00000
    396       5.1686      0.00000
    397       5.2934      0.00000
    398       5.3012      0.00000
    399       5.3703      0.00000
    400       5.4074      0.00000
    401       5.4734      0.00000
    402       5.5465      0.00000
    403       5.5729      0.00000
    404       5.6563      0.00000
    405       5.6718      0.00000
    406       5.7053      0.00000
    407       5.7641      0.00000
    408       5.8513      0.00000
    409       5.9212      0.00000
    410       5.9577      0.00000
    411       6.0425      0.00000
    412       6.0710      0.00000
    413       6.1230      0.00000
    414       6.1289      0.00000
    415       6.1439      0.00000
    416       6.1831      0.00000
    417       6.1992      0.00000
    418       6.2973      0.00000
    419       6.3756      0.00000
    420       6.4111      0.00000
    421       6.4435      0.00000
    422       6.4875      0.00000
    423       6.5401      0.00000
    424       6.5687      0.00000
    425       6.5773      0.00000
    426       6.6618      0.00000
    427       6.7541      0.00000
    428       6.8111      0.00000
    429       6.8659      0.00000
    430       6.9042      0.00000
    431       6.9133      0.00000
    432       6.9646      0.00000
    433       6.9760      0.00000
    434       7.0263      0.00000
    435       7.0544      0.00000
    436       7.1120      0.00000
    437       7.1181      0.00000
    438       7.1332      0.00000
    439       7.1965      0.00000
    440       7.2419      0.00000
    441       7.2750      0.00000
    442       7.2938      0.00000
    443       7.3227      0.00000
    444       7.3776      0.00000
    445       7.4110      0.00000
    446       7.4302      0.00000
    447       7.4607      0.00000
    448       7.4818      0.00000
    449       7.5048      0.00000
    450       7.5488      0.00000
    451       7.5542      0.00000
    452       7.5984      0.00000
    453       7.6008      0.00000
    454       7.6429      0.00000
    455       7.6636      0.00000
    456       7.7094      0.00000
    457       7.7367      0.00000
    458       7.7576      0.00000
    459       7.8011      0.00000
    460       7.8055      0.00000
    461       7.8481      0.00000
    462       7.8529      0.00000
    463       7.8862      0.00000
    464       7.9291      0.00000
    465       7.9394      0.00000
    466       7.9762      0.00000
    467       8.0076      0.00000
    468       8.0599      0.00000
    469       8.0837      0.00000
    470       8.0974      0.00000
    471       8.1156      0.00000
    472       8.1533      0.00000
    473       8.1944      0.00000
    474       8.2019      0.00000
    475       8.2082      0.00000
    476       8.2452      0.00000
    477       8.2710      0.00000
    478       8.3280      0.00000
    479       8.3470      0.00000
    480       8.3877      0.00000
    481       8.4247      0.00000
    482       8.4611      0.00000
    483       8.4806      0.00000
    484       8.5002      0.00000
    485       8.5429      0.00000
    486       8.5609      0.00000
    487       8.6634      0.00000
    488       8.6746      0.00000
    489       8.6947      0.00000
    490       8.7135      0.00000
    491       8.7864      0.00000
    492       8.7992      0.00000
    493       8.8132      0.00000
    494       8.8571      0.00000
    495       8.8931      0.00000
    496       8.9123      0.00000
    497       8.9751      0.00000
    498       8.9953      0.00000
    499       9.0226      0.00000
    500       9.0631      0.00000
    501       9.0941      0.00000
    502       9.1289      0.00000
    503       9.1776      0.00000
    504       9.1812      0.00000
    505       9.2158      0.00000
    506       9.2487      0.00000
    507       9.2943      0.00000
    508       9.3331      0.00000
    509       9.3808      0.00000
    510       9.4218      0.00000
    511       9.4354      0.00000
    512       9.4972      0.00000
    513       9.5070      0.00000
    514       9.5722      0.00000
    515       9.5990      0.00000
    516       9.6407      0.00000
    517       9.6680      0.00000
    518       9.6876      0.00000
    519       9.7458      0.00000
    520       9.8139      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
-79.890  16.175 -16.367   0.021   0.041  -0.052   0.018   0.036
 16.175   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.367  -6.568  15.453  -0.000   0.000  -0.002   0.002   0.004
  0.021   0.001  -0.000 -73.657  -0.005  -0.029 -64.213  -0.002
  0.041   0.002   0.000  -0.005 -73.594   0.003  -0.002 -64.158
 -0.052   0.000  -0.002  -0.029   0.003 -73.632  -0.027  -0.001
  0.018   0.003   0.002 -64.213  -0.002  -0.027 -56.033   0.000
  0.036   0.004   0.004  -0.002 -64.158  -0.001   0.000 -55.986
 -0.045  -0.002  -0.004  -0.027  -0.001 -64.188  -0.025  -0.004
 -0.007  -0.012   0.028   8.324  -0.018   0.004   4.798  -0.022
 -0.011  -0.021   0.047  -0.018   8.343   0.029  -0.022   4.809
  0.001   0.021  -0.040   0.004   0.029   8.317   0.011   0.036
 -0.035  -0.004  -0.014  -0.035   0.004   0.011  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.009   0.004   0.023   0.010
  0.031  -0.005   0.007  -0.009   0.031   0.024  -0.008   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.010  -0.014  -0.002  -0.036  -0.012  -0.001
  0.002  -0.002   0.068   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.010   0.002  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.013   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.021   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.021  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.029   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.006   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.005   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.005   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.006   0.004  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.861  16.143 -16.373   0.034   0.064  -0.075   0.030   0.057
 16.143   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.564  -0.004  -0.013 -64.141   0.002
  0.064  -0.009   0.043  -0.004 -73.528   0.006   0.002 -64.104
 -0.075   0.011  -0.048  -0.013   0.006 -73.557  -0.017  -0.005
  0.030  -0.004   0.015 -64.141   0.002  -0.017 -55.975   0.005
  0.057  -0.008   0.026   0.002 -64.104  -0.005   0.005 -55.940
 -0.067   0.011  -0.027  -0.017  -0.005 -64.126  -0.019  -0.011
  0.024  -0.002  -0.027   8.381  -0.054   0.059   4.858  -0.060
  0.043  -0.005  -0.031  -0.054   8.336   0.100  -0.060   4.806
 -0.054   0.003   0.043   0.059   0.100   8.303   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.010   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.032   0.020  -0.010   0.026   0.016
  0.020   0.003  -0.007  -0.007   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.010  -0.051   0.046  -0.008  -0.042
  0.007   0.020  -0.024  -0.006   0.007  -0.045  -0.004   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.045  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.089   0.043  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.026   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.051  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.047  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.030  -0.002   0.014
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.005  -0.009  -0.002   0.042   0.069  -0.066   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.011
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.212  -0.000   0.030   0.057   0.002  -0.032  -0.062  -0.002   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.338   0.329  -0.408  -0.375  -0.352   0.437   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.625  -0.579  -0.352  -0.681   0.620   0.009   0.020  -0.016  -0.002   0.026   0.054  -0.045
 -0.002   0.002   0.003  -0.408  -0.579   2.836   0.437   0.620  -0.909  -0.011  -0.016   0.026   0.059  -0.016   0.043   0.082
 -0.001  -0.032   0.001  -0.375  -0.352   0.437   0.418   0.377  -0.469  -0.011  -0.010   0.012   0.045  -0.051   0.026   0.014
 -0.001  -0.062   0.002  -0.352  -0.681   0.620   0.377   0.745  -0.663  -0.010  -0.020   0.017   0.003  -0.028  -0.059   0.049
  0.002  -0.002  -0.003   0.437   0.620  -0.909  -0.469  -0.663   0.990   0.012   0.017  -0.026  -0.065   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.059   0.045   0.003  -0.065  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.026  -0.016  -0.051  -0.028   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.012  -0.045   0.082   0.014   0.049  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.920
 -0.000  -0.110   0.000  -0.001   0.007  -0.060   0.001  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.056   0.064   0.001   0.001  -0.002   0.006  -0.005   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.019  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
 -0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.008  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.014   0.026   0.012   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.027  -0.011  -0.006  -0.020   0.012   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003  -0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.491  -0.001   0.256   0.372  -0.412  -0.279  -0.405   0.449   0.008   0.011  -0.013  -0.110   0.083   0.027  -0.160
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.372  -0.001   0.160   0.255  -0.263  -0.176  -0.278   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.126
 -0.001  -0.412   0.001  -0.180  -0.263   0.316   0.198   0.290  -0.345  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.198   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.011   0.052
 -0.001  -0.405   0.001  -0.176  -0.278   0.290   0.194   0.303  -0.320  -0.006  -0.009   0.009   0.056  -0.077  -0.075   0.137
  0.001   0.449  -0.001   0.198   0.290  -0.345  -0.219  -0.320   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.150
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.027  -0.000  -0.010   0.068   0.015   0.011  -0.075  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.160   0.001  -0.048  -0.126   0.137   0.052   0.137  -0.150  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.071  -0.001  -0.013   0.035  -0.093   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.007  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -0.001
  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  -0.001  -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   0.001   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0050: real time      0.0051
    FORNL :  cpu time      0.3000: real time      0.3008
    STRESS:  cpu time      3.3133: real time      3.3217
    FORCOR:  cpu time      0.4124: real time      0.4137
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   999.66513   999.66513   999.66513
  Ewald    2331.72926   -95.77476 -5448.79196  -154.16857   574.76510 -1680.27727
  Hartree 25116.33553 23007.69381 18297.96363  -208.52109   541.81220 -1629.44952
  E(xc)   -4579.17704 -4579.22242 -4578.10527    -0.55229     0.34640    -0.32644
  Local  -42838.27528-38305.59412-28243.27221   364.43433 -1116.97228  3305.81950
  n-local   444.39610   431.66036   420.74242     8.44892    -5.19763     3.62139
  augment  3755.58686  3756.49566  3758.23974    -0.76251    -0.41998     1.24444
  Kinetic 14769.39527 14785.29975 14792.08368    -9.00606     5.81425    -0.86612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.34417     0.22341    -1.47485    -0.12727     0.14805    -0.23402
  in kB      -0.24082     0.15632    -1.03195    -0.08905     0.10359    -0.16374
  external pressure =       -0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.80
      direct lattice vectors                 reciprocal lattice vectors
    13.685435488  0.208121229  0.077300647     0.072445492  0.041119730 -0.000077618
    -6.662546433 11.737968546 -0.120577997    -0.001288439  0.084469333  0.000685502
     0.079557049 -0.113486258 14.133597543    -0.000407217  0.000495738  0.070759667

  length of vectors
    13.687236183 13.497554208 14.134277059     0.083301786  0.084481940  0.070762575


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.307E+03 0.238E+03 0.115E+03   0.308E+03 -.240E+03 -.118E+03   -.125E+01 0.198E+01 0.287E+01
   -.112E+02 0.402E+03 0.302E+03   0.438E+01 -.402E+03 -.301E+03   0.685E+01 -.453E+00 -.111E+01
   -.632E+02 -.241E+03 -.185E+03   0.625E+02 0.253E+03 0.187E+03   0.689E+00 -.116E+02 -.195E+01
   -.319E+03 -.155E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.192E+01 -.378E+01 -.884E+00
   0.169E+03 0.217E+03 -.174E+03   -.166E+03 -.218E+03 0.170E+03   -.358E+01 0.139E+01 0.363E+01
   0.917E+02 -.578E+03 -.342E+03   -.942E+02 0.582E+03 0.344E+03   0.252E+01 -.425E+01 -.214E+01
   -.255E+03 -.136E+03 0.204E+03   0.257E+03 0.138E+03 -.206E+03   -.211E+01 -.172E+01 0.173E+01
   0.492E+01 0.337E+03 0.281E+03   -.150E+02 -.329E+03 -.272E+03   0.101E+02 -.814E+01 -.898E+01
   0.541E+02 0.301E+03 0.190E+03   -.535E+02 -.300E+03 -.188E+03   -.480E+00 -.135E+01 -.236E+01
   -.140E+03 -.235E+03 0.142E+03   0.138E+03 0.229E+03 -.144E+03   0.181E+01 0.639E+01 0.141E+01
   0.300E+02 0.285E+03 0.136E+03   -.179E+02 -.287E+03 -.138E+03   -.120E+02 0.204E+01 0.157E+01
   -.202E+03 -.400E+02 -.251E+03   0.210E+03 0.333E+02 0.249E+03   -.784E+01 0.681E+01 0.215E+01
   0.680E+00 -.287E+03 -.159E+03   -.592E+01 0.283E+03 0.159E+03   0.530E+01 0.394E+01 -.287E+00
   0.215E+03 -.550E+02 0.273E+03   -.216E+03 0.571E+02 -.264E+03   0.119E+01 -.205E+01 -.832E+01
   -.226E+03 -.133E+03 0.171E+03   0.225E+03 0.133E+03 -.178E+03   0.120E+01 -.305E+00 0.692E+01
   0.291E+02 0.245E+03 0.240E+03   -.252E+02 -.251E+03 -.241E+03   -.389E+01 0.549E+01 0.175E+01
   -.310E+03 0.258E+03 -.241E+03   0.310E+03 -.260E+03 0.247E+03   -.174E+00 0.220E+01 -.577E+01
   -.273E+03 0.807E+02 -.226E+03   0.273E+03 -.849E+02 0.219E+03   0.164E+00 0.418E+01 0.767E+01
   0.374E+03 -.254E+03 0.383E+03   -.373E+03 0.257E+03 -.372E+03   -.125E+01 -.351E+01 -.108E+02
   0.342E+03 -.112E+03 0.143E+03   -.331E+03 0.109E+03 -.151E+03   -.109E+02 0.272E+01 0.745E+01
   -.146E+03 -.482E+03 -.276E+03   0.137E+03 0.483E+03 0.278E+03   0.876E+01 -.784E+00 -.196E+01
   0.435E+03 0.213E+03 -.249E+03   -.441E+03 -.206E+03 0.255E+03   0.616E+01 -.646E+01 -.587E+01
   0.874E+02 -.273E+03 -.305E+03   -.865E+02 0.270E+03 0.292E+03   -.947E+00 0.264E+01 0.126E+02
   0.153E+03 0.142E+03 -.109E+03   -.155E+03 -.141E+03 0.115E+03   0.168E+01 -.123E+01 -.571E+01
   0.979E+02 0.469E+02 -.922E+02   -.952E+02 -.513E+02 0.891E+02   -.298E+01 0.459E+01 0.305E+01
   -.544E+02 -.120E+03 -.769E+02   0.588E+02 0.122E+03 0.735E+02   -.456E+01 -.177E+01 0.345E+01
   0.158E+03 -.115E+03 0.160E+03   -.162E+03 0.118E+03 -.157E+03   0.380E+01 -.299E+01 -.325E+01
   0.849E+02 -.789E+02 0.981E+02   -.854E+02 0.790E+02 -.104E+03   0.494E+00 -.127E+00 0.642E+01
   -.159E+03 0.817E+02 -.134E+03   0.160E+03 -.811E+02 0.140E+03   -.423E+00 -.640E+00 -.632E+01
   -.719E+02 0.133E+03 -.106E+03   0.678E+02 -.132E+03 0.100E+03   0.421E+01 -.125E+01 0.564E+01
   -.669E+02 0.788E+02 -.116E+03   0.661E+02 -.794E+02 0.115E+03   0.910E+00 0.640E+00 0.119E+01
   0.461E+01 0.179E+03 0.110E+03   -.398E+01 -.180E+03 -.105E+03   -.681E+00 0.639E+00 -.524E+01
   -.149E+03 -.117E+03 0.128E+03   0.146E+03 0.122E+03 -.127E+03   0.294E+01 -.480E+01 -.137E+01
   -.129E+03 -.443E+02 0.804E+02   0.130E+03 0.419E+02 -.799E+02   -.998E+00 0.252E+01 -.437E+00
   0.141E+03 0.128E+02 -.991E+02   -.135E+03 -.180E+02 0.975E+02   -.607E+01 0.536E+01 0.154E+01
   0.498E+02 -.856E+02 0.893E+02   -.478E+02 0.853E+02 -.956E+02   -.217E+01 0.243E+00 0.653E+01
   0.813E+02 0.991E+02 -.605E+02   -.796E+02 -.945E+02 0.626E+02   -.175E+01 -.476E+01 -.219E+01
   -.147E+03 0.226E+03 -.147E+03   0.186E+03 -.225E+03 0.149E+03   -.394E+02 -.163E+01 -.231E+01
   0.740E+02 0.496E+02 -.377E+03   -.670E+02 -.596E+02 0.385E+03   -.701E+01 0.998E+01 -.806E+01
   0.748E+02 0.115E+02 -.344E+03   -.558E+02 0.577E+00 0.365E+03   -.192E+02 -.122E+02 -.217E+02
   0.351E+01 -.185E+03 0.419E+03   0.114E+02 0.189E+03 -.444E+03   -.150E+02 -.392E+01 0.248E+02
   0.112E+03 0.958E+02 0.361E+03   -.114E+03 -.802E+02 -.386E+03   0.259E+01 -.157E+02 0.251E+02
   0.400E+02 -.136E+03 -.294E+03   -.163E+02 0.148E+03 0.315E+03   -.238E+02 -.117E+02 -.211E+02
   -.936E+02 -.118E+03 0.273E+03   0.115E+03 0.988E+02 -.290E+03   -.211E+02 0.192E+02 0.170E+02
   0.809E+02 -.159E+03 -.189E+03   -.514E+02 0.177E+03 0.194E+03   -.296E+02 -.180E+02 -.485E+01
   0.266E+03 -.244E+03 0.177E+03   -.286E+03 0.262E+03 -.179E+03   0.202E+02 -.178E+02 0.255E+01
   0.195E+03 -.188E+03 0.128E+03   -.209E+03 0.210E+03 -.127E+03   0.144E+02 -.214E+02 -.109E+01
   -.210E+03 -.507E+02 -.281E+03   0.216E+03 0.387E+02 0.304E+03   -.597E+01 0.121E+02 -.228E+02
   -.647E+02 -.119E+03 0.301E+03   0.859E+02 0.104E+03 -.322E+03   -.213E+02 0.147E+02 0.212E+02
   -.549E+02 0.521E+02 -.365E+03   0.365E+02 -.340E+02 0.384E+03   0.184E+02 -.182E+02 -.193E+02
   -.622E+02 0.193E+01 0.357E+03   0.380E+02 -.113E+02 -.376E+03   0.241E+02 0.939E+01 0.189E+02
   0.130E+03 0.153E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.190E+02 -.116E+02 -.291E+02
   -.919E+02 0.562E+02 0.145E+03   0.714E+02 -.609E+02 -.150E+03   0.205E+02 0.469E+01 0.458E+01
   0.962E+02 0.117E+03 -.331E+03   -.114E+03 -.103E+03 0.353E+03   0.179E+02 -.136E+02 -.224E+02
   0.112E+03 0.161E+03 0.431E+03   -.116E+03 -.170E+03 -.455E+03   0.400E+01 0.881E+01 0.244E+02
   -.146E+03 -.628E+02 -.237E+03   0.143E+03 0.606E+02 0.259E+03   0.311E+01 0.214E+01 -.221E+02
   -.216E+02 -.212E+03 -.168E+03   0.152E+02 0.214E+03 0.181E+03   0.643E+01 -.210E+01 -.123E+02
   0.353E+03 0.122E+03 0.150E+03   -.376E+03 -.151E+03 -.152E+03   0.232E+02 0.293E+02 0.264E+01
   -.714E+02 0.496E+03 0.733E+02   0.897E+02 -.523E+03 -.696E+02   -.184E+02 0.270E+02 -.368E+01
   -.362E+03 -.267E+03 0.741E+02   0.369E+03 0.295E+03 -.670E+02   -.683E+01 -.279E+02 -.704E+01
   0.367E+03 -.183E+02 0.983E+02   -.393E+03 -.331E+01 -.939E+02   0.266E+02 0.216E+02 -.432E+01
   -.188E+03 0.348E+03 0.221E+02   0.221E+03 -.365E+03 -.151E+02   -.333E+02 0.165E+02 -.699E+01
   0.381E+03 -.124E+03 -.924E+02   -.405E+03 0.112E+03 0.117E+03   0.249E+02 0.114E+02 -.245E+02
   -.673E+02 0.384E+03 -.790E+02   0.894E+02 -.403E+03 0.964E+02   -.222E+02 0.192E+02 -.175E+02
   0.129E+03 -.393E+03 0.744E+02   -.154E+03 0.406E+03 -.951E+02   0.247E+02 -.137E+02 0.209E+02
   -.402E+03 0.110E+03 -.571E+01   0.428E+03 -.977E+02 -.854E+01   -.262E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.237E+03 0.346E+03 0.720E+02   0.357E+02 -.128E+02 0.242E+01
   0.639E+02 -.396E+03 0.266E+02   -.908E+02 0.414E+03 -.416E+02   0.271E+02 -.186E+02 0.150E+02
   -.343E+03 -.294E+03 -.239E+03   0.358E+03 0.312E+03 0.254E+03   -.154E+02 -.180E+02 -.157E+02
   -.399E+03 0.496E+01 -.247E+02   0.428E+03 0.132E+02 0.142E+02   -.289E+02 -.183E+02 0.105E+02
   0.302E+03 0.321E+03 -.229E+02   -.310E+03 -.351E+03 0.131E+02   0.789E+01 0.302E+02 0.983E+01
   0.142E+03 0.181E+03 0.115E+03   -.143E+03 -.184E+03 -.124E+03   0.989E+00 0.279E+01 0.887E+01
   0.543E+02 0.203E+03 0.144E+03   -.768E+02 -.196E+03 -.141E+03   0.225E+02 -.754E+01 -.337E+01
   -.105E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.964E+01 -.961E+01 -.783E+01
   -.869E+02 -.424E+03 -.444E+03   0.913E+02 0.437E+03 0.463E+03   -.436E+01 -.135E+02 -.195E+02
   0.287E+03 0.242E+03 -.347E+03   -.314E+03 -.226E+03 0.368E+03   0.273E+02 -.155E+02 -.206E+02
   -.140E+03 0.246E+03 0.395E+03   0.128E+03 -.253E+03 -.423E+03   0.121E+02 0.739E+01 0.282E+02
   -.128E+03 -.257E+03 0.436E+03   0.136E+03 0.255E+03 -.466E+03   -.799E+01 0.227E+01 0.295E+02
   0.390E+02 0.232E+03 -.381E+03   -.458E+02 -.233E+03 0.411E+03   0.683E+01 0.488E+00 -.306E+02
   0.722E+02 0.405E+03 0.279E+03   -.736E+02 -.425E+03 -.291E+03   0.140E+01 0.200E+02 0.119E+02
   0.170E+03 0.100E+03 -.287E+03   -.185E+03 -.110E+03 0.319E+03   0.150E+02 0.961E+01 -.320E+02
   -.135E+03 -.138E+03 0.344E+03   0.151E+03 0.117E+03 -.369E+03   -.167E+02 0.205E+02 0.246E+02
   -.337E+03 -.824E+02 0.438E+03   0.355E+03 0.830E+02 -.462E+03   -.180E+02 -.495E+00 0.241E+02
   0.220E+02 -.173E+03 -.369E+03   0.246E+01 0.179E+03 0.397E+03   -.246E+02 -.606E+01 -.281E+02
   0.949E+02 0.315E+03 0.426E+03   -.102E+03 -.330E+03 -.448E+03   0.761E+01 0.156E+02 0.225E+02
   0.226E+03 -.876E+02 0.403E+03   -.216E+03 0.109E+03 -.421E+03   -.106E+02 -.219E+02 0.182E+02
   -.214E+03 0.591E+02 -.390E+03   0.202E+03 -.783E+02 0.410E+03   0.113E+02 0.192E+02 -.198E+02
   0.237E+03 -.597E+02 0.285E+03   -.235E+03 0.861E+02 -.301E+03   -.164E+01 -.265E+02 0.160E+02
   0.531E+02 0.420E+02 0.315E+03   -.336E+02 -.229E+02 -.329E+03   -.195E+02 -.191E+02 0.137E+02
   -.850E+02 -.476E+02 -.344E+03   0.696E+02 0.289E+02 0.363E+03   0.154E+02 0.188E+02 -.191E+02
   -.214E+03 0.918E+02 -.290E+03   0.213E+03 -.118E+03 0.305E+03   0.116E+01 0.264E+02 -.154E+02
   0.341E+03 -.349E+03 0.132E+03   -.362E+03 0.365E+03 -.140E+03   0.213E+02 -.166E+02 0.842E+01
   0.261E+03 -.515E+03 0.915E+02   -.269E+03 0.534E+03 -.963E+02   0.843E+01 -.186E+02 0.484E+01
   0.134E+03 0.352E+03 -.163E+03   -.133E+03 -.360E+03 0.158E+03   -.113E+01 0.849E+01 0.566E+01
   -.401E+03 0.229E+02 -.186E+03   0.418E+03 -.244E+02 0.181E+03   -.167E+02 0.146E+01 0.507E+01
   0.124E+03 0.152E+03 -.720E+02   -.129E+03 -.149E+03 0.454E+02   0.487E+01 -.327E+01 0.268E+02
   0.286E+03 0.229E+03 -.103E+03   -.307E+03 -.243E+03 0.808E+02   0.213E+02 0.138E+02 0.223E+02
   -.308E+03 -.512E+02 -.705E+02   0.326E+03 0.581E+02 0.463E+02   -.181E+02 -.694E+01 0.243E+02
   -.319E+03 -.298E+02 -.368E+02   0.334E+03 0.425E+02 0.775E+01   -.149E+02 -.128E+02 0.292E+02
   0.124E+03 -.249E+03 -.462E+02   -.131E+03 0.259E+03 0.186E+02   0.666E+01 -.103E+02 0.278E+02
   0.445E+03 0.276E+02 0.764E+02   -.462E+03 -.365E+02 -.501E+02   0.165E+02 0.898E+01 -.263E+02
   -.177E+03 0.361E+03 0.406E+02   0.184E+03 -.374E+03 -.131E+02   -.700E+01 0.136E+02 -.276E+02
   0.241E+03 0.170E+02 0.197E+03   -.249E+03 -.201E+02 -.194E+03   0.859E+01 0.307E+01 -.310E+01
   0.284E+03 0.320E+02 0.244E+01   -.312E+03 -.431E+02 -.671E+01   0.282E+02 0.112E+02 0.427E+01
   -.288E+03 0.361E+03 -.106E+03   0.303E+03 -.379E+03 0.113E+03   -.151E+02 0.183E+02 -.770E+01
   -.179E+03 0.450E+03 -.566E+02   0.186E+03 -.474E+03 0.625E+02   -.731E+01 0.233E+02 -.592E+01
   -.268E+03 -.328E+03 0.926E+02   0.279E+03 0.334E+03 -.683E+02   -.119E+02 -.604E+01 -.244E+02
   -.273E+03 -.262E+03 0.836E+02   0.293E+03 0.276E+03 -.629E+02   -.201E+02 -.141E+02 -.208E+02
   0.391E+02 -.318E+02 -.102E+03   -.475E+02 0.219E+02 0.106E+03   0.847E+01 0.994E+01 -.346E+01
 -----------------------------------------------------------------------------------------------
   -.407E+00 -.527E+01 0.936E+01   0.341E-12 -.803E-12 -.284E-12   0.576E+00 0.555E+01 -.958E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04678      8.03957      9.62118         0.004426     -0.054940     -0.010547
     -1.35909      5.19472      7.70131        -0.003980      0.043284      0.048570
     12.09528      2.88940      1.48385         0.006828      0.022265     -0.004319
      3.10523      7.83712      7.89164        -0.043809      0.069322     -0.027485
      3.97565      3.98933      6.25553         0.005042     -0.010228     -0.035874
     -1.27673     10.44666     10.87990        -0.010380      0.047072      0.021995
      8.43640      6.71457      3.12470        -0.031054     -0.034949     -0.017088
      8.33997      1.49226      3.11683         0.020343      0.039940      0.056538
      8.56345      9.11183     12.78511         0.078398     -0.059832     -0.042989
     -3.77340     11.50711     12.68199         0.052996      0.073380      0.004587
      5.52392      8.87186     12.61932         0.040798     -0.022313      0.046829
      8.49036      9.29997      1.69729        -0.025300      0.043175      0.057719
      1.61259      2.84107      1.56275         0.055325     -0.000363     -0.061576
     -1.38654      2.58456     12.57272         0.014414      0.018133      0.003366
      9.82481      4.17710      3.24317         0.073417     -0.116192      0.059760
      5.36675      1.38220      3.01007        -0.001072      0.014381     -0.004747
      1.62243      5.11547     10.95127        -0.012779      0.043947     -0.065120
      8.59783      1.29824      6.15948         0.008635     -0.014892     -0.031603
     -1.33779     10.56828      7.75451         0.009225      0.020047     -0.014378
      5.45783      6.79969      3.14195        -0.032926     -0.025900      0.013143
      1.77763     10.60573     10.93815        -0.135489      0.049873      0.034113
     -2.78003      7.78968     10.77242         0.042804     -0.012309     -0.021045
      8.48045      6.54727      6.33533        -0.013474     -0.021844      0.010594
     -1.46673      5.02760     10.85420         0.233115     -0.195036     -0.011844
      5.50125      1.43300      6.26118        -0.100175      0.027834     -0.200137
      5.45908      6.66585      6.40176         0.035096     -0.070467     -0.134705
     -2.87987      7.79975      7.58976        -0.099247     -0.054432     -0.065993
      3.83213      4.11726      3.09231        -0.028743     -0.004118     -0.040112
      3.19383      7.80515     11.02791         0.011992      0.035928     -0.009547
     10.09538      4.06414      6.39592        -0.051606     -0.010215     -0.067399
      2.94927      0.11380      1.80739         0.074992     -0.011924     -0.097218
      1.66182      5.17007      7.73477        -0.003631     -0.019523      0.056804
      1.80612     10.52416      7.72938         0.120827     -0.011863      0.062353
      1.86353      2.63014     12.62198        -0.005082     -0.021820      0.065362
      5.26417      9.31949      1.55316        -0.006666     -0.023759     -0.090317
      4.21536     11.70917     12.36681        -0.103422     -0.011611     -0.015588
     10.72855      0.27547      1.38654         0.035634      0.022946      0.000081
     11.97130      1.13558      1.43941        -0.048864     -0.034476      0.012421
     -1.31020      8.76653     10.76387        -0.028213     -0.103312     -0.013686
     -0.04882      5.29727     11.34491        -0.099375     -0.017787     -0.030622
     -1.87324      6.62600      7.16122        -0.018573      0.000204      0.003185
      2.22465      6.55456      7.33048        -0.001673     -0.021943     -0.008561
      6.93532      1.65879      6.71346         0.068193      0.002594      0.025089
      5.01641     10.47294     12.07523        -0.022766     -0.011460     -0.020954
      6.69764      9.71698      1.69172        -0.010744      0.011552      0.008611
     -5.17945     10.52747     12.64092        -0.044508     -0.049063     -0.011310
      8.48745      3.06718      3.22774         0.027715      0.077787     -0.007233
      4.87493      5.24486      6.76490         0.005014      0.042822      0.004857
      4.72636      3.00066      2.60016        -0.015450      0.015463     -0.003150
      2.40104      9.02749     11.41498         0.031169     -0.026644     -0.013877
      0.36695     10.33547      7.32020        -0.144592     -0.015391     -0.004770
      9.18326      5.08914      7.08042         0.010977     -0.002286      0.007341
      0.33943      2.52845     12.50227        -0.069675     -0.016549     -0.016001
      2.12440      1.33518      2.23428        -0.013481      0.054346      0.022019
      6.96059      6.53704      2.44550         0.077560      0.001137      0.000438
     11.17226      3.29130      2.67933         0.057553     -0.008132     -0.024720
     -2.40747     10.90040     11.87487         0.064673     -0.006494     -0.066158
     -1.94372      3.66115     11.28988         0.003610      0.029918      0.001761
     -2.17245      3.96713      7.04012         0.016854     -0.017706      0.022521
      4.55845      7.66512      7.17128        -0.050944      0.033200      0.034888
      4.86977      0.18637      6.83487         0.009668     -0.055689      0.039997
      4.56466      7.77404     11.63906        -0.033995      0.004167     -0.006868
      4.76033      8.32144      2.57721        -0.016520      0.004218      0.004207
      4.26181      0.12993      2.60498        -0.032171     -0.009050     -0.012402
     -4.13410      7.64166      6.74893         0.115771      0.029773      0.067964
      2.34219      3.77354     11.71012         0.033686      0.023265     -0.024267
      2.40689      4.02547      2.60513         0.058457      0.000670      0.028106
      2.90441     11.76663     11.61943         0.063373     -0.006832      0.047310
      8.86299      8.25219      2.98938        -0.012082     -0.043221      0.046422
      2.47385     11.66502      7.00151         0.004850     -0.005367      0.001092
      2.48254      4.12913      6.93909        -0.030370      0.020043      0.011586
     -4.08705      8.34438     11.61620        -0.073204      0.027984      0.064571
      9.50984      0.83587      2.04789         0.036644      0.005030     -0.026378
     -0.06347      2.98493      1.64937        -0.027349      0.003833      0.002398
      0.18799     10.86234     11.40066        -0.008877     -0.018260     -0.044752
     -2.39205      6.12657     11.25083        -0.165040      0.170651      0.039577
      0.22229      5.04735      7.20842         0.025629     -0.003280     -0.009673
      2.55543      9.20623      7.26549         0.006936     -0.015465      0.046089
      4.64376      2.64986      6.83960         0.010809     -0.020532     -0.010971
      7.12150      8.49244     12.40849        -0.007879     -0.002325     -0.023241
      4.36962     10.63321      1.92055        -0.041413      0.038352      0.005056
      2.51404      1.36396     12.13324         0.024543     -0.044154     -0.003338
      9.50501      5.68131      2.52383        -0.015105      0.099523     -0.013707
      6.83220      6.76449      7.00216         0.000354      0.001252      0.000320
      6.94952      1.05195      2.47499         0.022110      0.040792     -0.006859
     -2.18529      9.10077      7.25436         0.015161      0.039143      0.011936
      2.45281      6.54686     11.38962        -0.022865     -0.025021      0.005358
      4.36222      5.49181      2.78925        -0.000158     -0.012195     -0.001689
     11.69012      1.20318     12.25779         0.011278      0.020326     -0.019885
     -4.49614     10.62223      2.05795        -0.009515     -0.027950      0.014370
      9.61045      2.64818      6.65299         0.012553      0.034202     -0.000663
     11.65857      3.21338     14.16897         0.014248     -0.014393     -0.036952
     -1.52573     10.98912      9.37378         0.019271     -0.013741      0.051615
     -1.38357      4.97145      9.28126        -0.006352      0.011690     -0.028990
      3.42509      7.79238      9.45789         0.016145     -0.001060      0.045926
      5.36204      1.50800      4.76799         0.019701      0.004612      0.188912
      4.83567      8.93249      0.14861         0.019081      0.036998      0.104469
      3.29161      0.21382      0.33003        -0.038571     -0.022013      0.064018
     10.34017      4.38867      4.95903         0.003935     -0.000871      0.043763
      5.31324      6.91198      4.93178         0.000320     -0.019823      0.120087
     -3.18412      7.58792      9.04763        -0.002184      0.009363      0.000389
      1.78998      4.88509      9.19370        -0.012133      0.005520     -0.033906
      3.76103      3.99945      4.68259         0.004436     -0.000247      0.005534
      3.74595     11.61959     13.91253         0.005626     -0.006697     -0.003748
     -4.78302      8.55817      0.06054         0.018581     -0.007324     -0.013684
      8.65058      0.79371      4.53337         0.004982      0.047887     -0.014110
      2.04824     10.65769      9.21254        -0.024269     -0.008703     -0.113809
      2.25901      2.97823     14.05667        -0.014396     -0.003555      0.029589
      8.21420      6.34213      4.70067         0.006365      0.007694     -0.035036
 -----------------------------------------------------------------------------------
    total drift:                                0.168566      0.270471     -0.216920


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02496394 eV

  energy  without entropy=    -1004.02496394  energy(sigma->0) =    -1004.02496394
 


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


    POTLOK:  cpu time      2.2315: real time      2.2368


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


 stress matrix after NEB project (eV)
     -0.34417     -0.12670     -0.23402
     -0.12727      0.22341      0.14812
     -0.23346      0.14805     -1.47485
  FORCES: max atom, RMS     0.304174    0.082228
  FORCE total and by dimension    0.858482    0.233115
  Stress total and by dimension    1.590258    1.474849


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


    WAVPRE:  cpu time     10.0765: real time     10.2207
    FEWALD:  cpu time      0.0018: real time      0.0020
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47059.10 KBytes
  max/ min on nodes  :       1796.95       1009.77

    ORTHCH:  cpu time      0.1736: real time      0.1741
    POTLOK:  cpu time      2.2795: real time      2.2849
    EDDIAG:  cpu time      0.5416: real time      0.5430
     LOOP+:  cpu time     62.9237: real time     63.2098


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




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


    TRIAL :  cpu time      2.7976: real time      2.8042
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8056: real time      2.8122

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1495718E+00  (-0.1077578E+01)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586141 magnetization       0.0673164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66441.35106756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78074764
  PAW double counting   =     84681.81261385   -92116.20418497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21708.40660809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.87539219 eV

  energy without entropy =    -1003.87539219  energy(sigma->0) =    -1003.87539219


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




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


    TRIAL :  cpu time      3.5070: real time      3.5153
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5082: real time      3.5167

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1132052E+00  (-0.1132051E+00)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586141 magnetization       0.0673164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66441.35106756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78074764
  PAW double counting   =     84681.81261385   -92116.20418497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21708.51981331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.98859742 eV

  energy without entropy =    -1003.98859742  energy(sigma->0) =    -1003.98859742


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




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


    TRIAL :  cpu time      3.2726: real time      3.2803
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2736: real time      3.2818

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.3660041E-02  (-0.3660041E-02)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586141 magnetization       0.0673164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66441.35106756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78074764
  PAW double counting   =     84681.81261385   -92116.20418497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21708.52347335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.99225746 eV

  energy without entropy =    -1003.99225746  energy(sigma->0) =    -1003.99225746


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




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


    TRIAL :  cpu time      3.5861: real time      3.5945
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5871: real time      3.5959

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.5642989E-03  (-0.5642986E-03)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1586141 magnetization       0.0673164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66441.35106756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78074764
  PAW double counting   =     84681.81261385   -92116.20418497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21708.52403765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.99282176 eV

  energy without entropy =    -1003.99282176  energy(sigma->0) =    -1003.99282176


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




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


    TRIAL :  cpu time      3.1930: real time      3.2006
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      3.3526: real time      3.3608

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.6577313E-04  (-0.6577297E-04)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1689648 magnetization       0.0691190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66441.35106756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78074764
  PAW double counting   =     84681.81261385   -92116.20418497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21708.52410342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.99288753 eV

  energy without entropy =    -1003.99288753  energy(sigma->0) =    -1003.99288753


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




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


    POTLOK:  cpu time      0.4426: real time      0.4437
    SETDIJ:  cpu time      1.7579: real time      1.7621
    TRIAL :  cpu time      2.0055: real time      2.0110
    CORREC:  cpu time      3.2099: real time      3.2177
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.5781: real time      7.5971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3827922E-01  (-0.2106092E-02)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1807073 magnetization       0.0693032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66415.60256990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.33545277
  PAW double counting   =     84757.78159795   -92193.29078875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.67140732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95460831 eV

  energy without entropy =    -1003.95460831  energy(sigma->0) =    -1003.95460831


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




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


    POTLOK:  cpu time      0.5142: real time      0.5154
    SETDIJ:  cpu time      1.7918: real time      1.7960
    TRIAL :  cpu time      2.0086: real time      2.0135
    CORREC:  cpu time     12.6093: real time     12.6405
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time     17.0852: real time     17.1275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2122095E-02  (-0.7267282E-02)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1843614 magnetization       0.0693362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66418.25082447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.45286252
  PAW double counting   =     84759.15571618   -92195.71900795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21728.08858362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95673040 eV

  energy without entropy =    -1003.95673040  energy(sigma->0) =    -1003.95673040


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




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


    POTLOK:  cpu time      0.5158: real time      0.5170
    SETDIJ:  cpu time      1.7773: real time      1.7815
    TRIAL :  cpu time      1.9895: real time      1.9945
    CORREC:  cpu time      3.1801: real time      3.1879
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.6229: real time      7.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4234588E-02  (-0.1269366E-02)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1788981 magnetization       0.0689902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66420.81110947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61604663
  PAW double counting   =     84754.68022256   -92191.09258091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21725.84665073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96096499 eV

  energy without entropy =    -1003.96096499  energy(sigma->0) =    -1003.96096499


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




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


    POTLOK:  cpu time      0.4431: real time      0.4441
    SETDIJ:  cpu time      1.7839: real time      1.7881
    TRIAL :  cpu time      2.0056: real time      2.0106
    CORREC:  cpu time     13.0642: real time     13.0961
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time     17.4563: real time     17.4988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195813E-02  (-0.1392843E-02)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.2024919 magnetization       0.0677594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66420.04986467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60943994
  PAW double counting   =     84750.99389248   -92186.52559495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21727.48314053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96216080 eV

  energy without entropy =    -1003.96216080  energy(sigma->0) =    -1003.96216080


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




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


    POTLOK:  cpu time      0.4422: real time      0.4432
    SETDIJ:  cpu time      1.7682: real time      1.7723
    TRIAL :  cpu time      2.0022: real time      2.0072
    CORREC:  cpu time      3.2410: real time      3.2489
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6123: real time      7.6312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6765768E-02  (-0.1082496E-02)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.2103943 magnetization       0.0680453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66426.32594479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.00653384
  PAW double counting   =     84739.25249697   -92174.83819255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.55692698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96892657 eV

  energy without entropy =    -1003.96892657  energy(sigma->0) =    -1003.96892657


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




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


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.7784: real time      1.7826
    TRIAL :  cpu time      2.0088: real time      2.0138
    CORREC:  cpu time      3.1551: real time      3.1628
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5445: real time      7.5633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081237E-02  (-0.6407960E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.2031092 magnetization       0.0685560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.48899329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11150594
  PAW double counting   =     84738.95872379   -92175.12122738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21718.92312380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97000781 eV

  energy without entropy =    -1003.97000781  energy(sigma->0) =    -1003.97000781


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




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


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.7922: real time      1.7965
    TRIAL :  cpu time      1.9922: real time      1.9972
    CORREC:  cpu time      3.2004: real time      3.2082
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.5882: real time      7.6067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6639740E-03  (-0.8476230E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1919406 magnetization       0.0687556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.30420468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11314030
  PAW double counting   =     84737.30646177   -92172.91836202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.66081409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97067178 eV

  energy without entropy =    -1003.97067178  energy(sigma->0) =    -1003.97067178


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




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


    POTLOK:  cpu time      0.4434: real time      0.4444
    SETDIJ:  cpu time      1.7718: real time      1.7760
    TRIAL :  cpu time      1.9938: real time      1.9988
    CORREC:  cpu time      3.1362: real time      3.1439
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5049: real time      7.5234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012756E-02  (-0.5100004E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1906991 magnetization       0.0683711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.20115612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.11018615
  PAW double counting   =     84736.63895636   -92171.76294871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.24982915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97168454 eV

  energy without entropy =    -1003.97168454  energy(sigma->0) =    -1003.97168454


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




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


    POTLOK:  cpu time      0.4461: real time      0.4472
    SETDIJ:  cpu time      1.7780: real time      1.7822
    TRIAL :  cpu time      2.0016: real time      2.0065
    CORREC:  cpu time      3.2409: real time      3.2488
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.6247: real time      7.6438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5239349E-03  (-0.4640482E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1827085 magnetization       0.0676115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.77530466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12970606
  PAW double counting   =     84737.12120628   -92172.48222866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.45869443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97220847 eV

  energy without entropy =    -1003.97220847  energy(sigma->0) =    -1003.97220847


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




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


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.7680: real time      1.7722
    TRIAL :  cpu time      1.9886: real time      1.9935
    CORREC:  cpu time      3.1519: real time      3.1596
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.5151: real time      7.5333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4300240E-03  (-0.4397265E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1772082 magnetization       0.0673344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66427.93485337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09205033
  PAW double counting   =     84735.82614057   -92170.83431300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.61476996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97263850 eV

  energy without entropy =    -1003.97263850  energy(sigma->0) =    -1003.97263850


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




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


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      2.1007: real time      2.1057
    TRIAL :  cpu time      1.9911: real time      1.9960
    CORREC:  cpu time      3.2268: real time      3.2347
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.9350: real time      7.9543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3689588E-03  (-0.1735230E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1744028 magnetization       0.0675891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66427.82379897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08342699
  PAW double counting   =     84734.83292348   -92169.88763721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.67102867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97300746 eV

  energy without entropy =    -1003.97300746  energy(sigma->0) =    -1003.97300746


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




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


    POTLOK:  cpu time      0.5182: real time      0.5194
    SETDIJ:  cpu time      1.7772: real time      1.7869
    TRIAL :  cpu time      2.0048: real time      2.0102
    CORREC:  cpu time      3.1440: real time      3.1523
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.6027: real time      7.6281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1661810E-03  (-0.1004507E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1700157 magnetization       0.0679619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66427.99613329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09124071
  PAW double counting   =     84734.13797414   -92169.23489139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.46447074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97317364 eV

  energy without entropy =    -1003.97317364  energy(sigma->0) =    -1003.97317364


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




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


    POTLOK:  cpu time      0.4470: real time      0.4480
    SETDIJ:  cpu time      1.7634: real time      1.7679
    TRIAL :  cpu time      2.0385: real time      2.0440
    CORREC:  cpu time      3.2406: real time      3.2491
    CHARGE:  cpu time      0.1580: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6484: real time      7.6689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8694975E-04  (-0.1642000E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1632500 magnetization       0.0684057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66427.90848075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09342030
  PAW double counting   =     84732.89636135   -92167.76717337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.78049506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97326059 eV

  energy without entropy =    -1003.97326059  energy(sigma->0) =    -1003.97326059


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




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


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      1.7720: real time      1.7765
    TRIAL :  cpu time      2.0091: real time      2.0145
    CORREC:  cpu time      3.2575: real time      3.2660
    CHARGE:  cpu time      0.1715: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      7.6557: real time      7.6760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9565352E-04  (-0.8272329E-04)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1608984 magnetization       0.0683420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.41239241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.13328701
  PAW double counting   =     84730.03139378   -92164.57101531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.64773623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97335624 eV

  energy without entropy =    -1003.97335624  energy(sigma->0) =    -1003.97335624


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




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


    POTLOK:  cpu time      0.4837: real time      0.4851
    SETDIJ:  cpu time      1.9315: real time      1.9364
    TRIAL :  cpu time      2.0368: real time      2.0423
    CORREC:  cpu time      3.1914: real time      3.1997
    CHARGE:  cpu time      0.1733: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      7.8175: real time      7.8404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8099891E-04  (-0.7912645E-04)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615567 magnetization       0.0678768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.82893992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16273754
  PAW double counting   =     84728.30825275   -92162.73617331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.37242123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97343724 eV

  energy without entropy =    -1003.97343724  energy(sigma->0) =    -1003.97343724


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




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


    POTLOK:  cpu time      0.5179: real time      0.5242
    SETDIJ:  cpu time      1.7637: real time      1.7722
    TRIAL :  cpu time      2.2702: real time      2.2765
    CORREC:  cpu time      3.1401: real time      3.1483
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.8516: real time      7.8812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7369588E-04  (-0.3778779E-04)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1632927 magnetization       0.0674960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03134894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17837927
  PAW double counting   =     84727.27780960   -92161.70964523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.18181257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97351094 eV

  energy without entropy =    -1003.97351094  energy(sigma->0) =    -1003.97351094


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




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


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.7731: real time      1.7776
    TRIAL :  cpu time      2.1860: real time      2.1919
    CORREC:  cpu time      3.2170: real time      3.2257
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.7795: real time      7.8001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3432360E-04  (-0.2720404E-04)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1651228 magnetization       0.0673094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.06245127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18210742
  PAW double counting   =     84726.93162836   -92161.41325787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.10467882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97354526 eV

  energy without entropy =    -1003.97354526  energy(sigma->0) =    -1003.97354526


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




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


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.7775: real time      1.7821
    TRIAL :  cpu time      2.0373: real time      2.0429
    CORREC:  cpu time      3.3152: real time      3.3239
    CHARGE:  cpu time      0.1762: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      7.7632: real time      7.7841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923144E-04  (-0.1839417E-04)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1657730 magnetization       0.0673287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.09346587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18342540
  PAW double counting   =     84727.00856020   -92161.56472851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.00047265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97357449 eV

  energy without entropy =    -1003.97357449  energy(sigma->0) =    -1003.97357449


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




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


    POTLOK:  cpu time      0.5232: real time      0.5247
    SETDIJ:  cpu time      1.8401: real time      1.8448
    TRIAL :  cpu time      2.0180: real time      2.0234
    CORREC:  cpu time      3.1842: real time      3.1964
    CHARGE:  cpu time      0.1719: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      7.7386: real time      7.7629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714735E-04  (-0.6715300E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1653952 magnetization       0.0674049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.11862170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18348427
  PAW double counting   =     84727.25293536   -92161.84463810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.93985839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97359164 eV

  energy without entropy =    -1003.97359164  energy(sigma->0) =    -1003.97359164


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




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


    POTLOK:  cpu time      0.4604: real time      0.4615
    SETDIJ:  cpu time      1.7729: real time      1.7771
    TRIAL :  cpu time      2.0037: real time      2.0087
    CORREC:  cpu time      3.1443: real time      3.1519
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.5399: real time      7.5587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5409544E-05  (-0.3725797E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1651246 magnetization       0.0674508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.11302039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18251968
  PAW double counting   =     84727.40638799   -92161.98506695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.95752431
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97359705 eV

  energy without entropy =    -1003.97359705  energy(sigma->0) =    -1003.97359705


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




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


    POTLOK:  cpu time      0.4457: real time      0.4467
    SETDIJ:  cpu time      1.7841: real time      1.7883
    TRIAL :  cpu time      2.0210: real time      2.0259
    CORREC:  cpu time      3.1762: real time      3.1839
    CHARGE:  cpu time      0.1585: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5862: real time      7.6049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2389643E-05  (-0.2901783E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1649090 magnetization       0.0674829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.10619950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18165065
  PAW double counting   =     84727.52525175   -92162.09432733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.97308194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97359944 eV

  energy without entropy =    -1003.97359944  energy(sigma->0) =    -1003.97359944


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




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


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      1.7669: real time      1.7711
    TRIAL :  cpu time      1.9962: real time      2.0012
    CORREC:  cpu time      3.1628: real time      3.1705
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5337: real time      7.5524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1776993E-05  (-0.2467903E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1647286 magnetization       0.0675069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.09947728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18085211
  PAW double counting   =     84727.62818979   -92162.18964224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.98663052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360121 eV

  energy without entropy =    -1003.97360121  energy(sigma->0) =    -1003.97360121


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




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


    POTLOK:  cpu time      0.5053: real time      0.5065
    SETDIJ:  cpu time      1.7766: real time      1.7807
    TRIAL :  cpu time      1.9977: real time      2.0027
    CORREC:  cpu time      3.1695: real time      3.1773
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6095: real time      7.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553097E-05  (-0.2184083E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1645732 magnetization       0.0675254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.09291631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18010217
  PAW double counting   =     84727.72101785   -92162.27614437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.99876904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360277 eV

  energy without entropy =    -1003.97360277  energy(sigma->0) =    -1003.97360277


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




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


    POTLOK:  cpu time      0.4458: real time      0.4469
    SETDIJ:  cpu time      1.8062: real time      1.8105
    TRIAL :  cpu time      2.0032: real time      2.0081
    CORREC:  cpu time      3.1506: real time      3.1583
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5656: real time      7.5844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454144E-05  (-0.1970978E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1644367 magnetization       0.0675401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.08649657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17938872
  PAW double counting   =     84727.80638100   -92162.35610011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.00988420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360422 eV

  energy without entropy =    -1003.97360422  energy(sigma->0) =    -1003.97360422


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




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


    POTLOK:  cpu time      0.4515: real time      0.4525
    SETDIJ:  cpu time      1.8108: real time      1.8150
    TRIAL :  cpu time      2.0143: real time      2.0193
    CORREC:  cpu time      3.1505: real time      3.1582
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.5856: real time      7.6044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399167E-05  (-0.1801898E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1643149 magnetization       0.0675521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.08018599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17870504
  PAW double counting   =     84727.88569232   -92162.43068414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.02023978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360562 eV

  energy without entropy =    -1003.97360562  energy(sigma->0) =    -1003.97360562


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




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


    POTLOK:  cpu time      0.4452: real time      0.4462
    SETDIJ:  cpu time      1.7799: real time      1.7841
    TRIAL :  cpu time      2.0118: real time      2.0167
    CORREC:  cpu time      3.1769: real time      3.1847
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.5741: real time      7.5927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361332E-05  (-0.1659839E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1642054 magnetization       0.0675619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.07398940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17804774
  PAW double counting   =     84727.95982903   -92162.50062825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.02997304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360698 eV

  energy without entropy =    -1003.97360698  energy(sigma->0) =    -1003.97360698


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




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


    POTLOK:  cpu time      0.4841: real time      0.4853
    SETDIJ:  cpu time      1.7747: real time      1.7789
    TRIAL :  cpu time      1.9924: real time      1.9973
    CORREC:  cpu time      3.1613: real time      3.1690
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.5714: real time      7.5901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326567E-05  (-0.1532240E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1641067 magnetization       0.0675697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.06795886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17741670
  PAW double counting   =     84728.02944297   -92162.56649835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.03911771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360831 eV

  energy without entropy =    -1003.97360831  energy(sigma->0) =    -1003.97360831


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




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


    POTLOK:  cpu time      0.4465: real time      0.4475
    SETDIJ:  cpu time      1.7702: real time      1.7744
    TRIAL :  cpu time      2.0219: real time      2.0269
    CORREC:  cpu time      3.1623: real time      3.1700
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5599: real time      7.5785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277644E-05  (-0.1416048E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1640183 magnetization       0.0675755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.06218228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17681487
  PAW double counting   =     84728.09494037   -92162.62866503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.04762445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97360959 eV

  energy without entropy =    -1003.97360959  energy(sigma->0) =    -1003.97360959


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




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


    POTLOK:  cpu time      0.4713: real time      0.4724
    SETDIJ:  cpu time      1.8024: real time      1.8066
    TRIAL :  cpu time      2.0157: real time      2.0207
    CORREC:  cpu time      3.1616: real time      3.1694
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      7.6141: real time      7.6330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208915E-05  (-0.1332437E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1639379 magnetization       0.0675799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05673812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17624601
  PAW double counting   =     84728.15665903   -92162.68745248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.05543218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361079 eV

  energy without entropy =    -1003.97361079  energy(sigma->0) =    -1003.97361079


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




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


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8016: real time      1.8059
    TRIAL :  cpu time      1.9949: real time      1.9999
    CORREC:  cpu time      3.1580: real time      3.1657
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.5715: real time      7.5903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164721E-05  (-0.1274278E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1638638 magnetization       0.0675834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05153981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17570230
  PAW double counting   =     84728.21560147   -92162.74376496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.06271788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361196 eV

  energy without entropy =    -1003.97361196  energy(sigma->0) =    -1003.97361196


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




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


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.7723: real time      1.7765
    TRIAL :  cpu time      1.9912: real time      1.9962
    CORREC:  cpu time      3.2139: real time      3.2218
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.5848: real time      7.6033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147579E-05  (-0.1232065E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1637946 magnetization       0.0675861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04654055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17517751
  PAW double counting   =     84728.27263310   -92162.79840946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.06958064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361311 eV

  energy without entropy =    -1003.97361311  energy(sigma->0) =    -1003.97361311


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




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


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.7646: real time      1.7688
    TRIAL :  cpu time      1.9908: real time      1.9957
    CORREC:  cpu time      3.1713: real time      3.1791
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5343: real time      7.5530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146749E-05  (-0.1199428E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1637294 magnetization       0.0675881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04169750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17466724
  PAW double counting   =     84728.32828852   -92162.85186934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.07611011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361425 eV

  energy without entropy =    -1003.97361425  energy(sigma->0) =    -1003.97361425


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




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


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.7675: real time      1.7717
    TRIAL :  cpu time      2.0313: real time      2.0363
    CORREC:  cpu time      3.1572: real time      3.1649
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5604: real time      7.5792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156382E-05  (-0.1165004E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1636674 magnetization       0.0675892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03696748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17416768
  PAW double counting   =     84728.38292305   -92162.90445795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.08238764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361541 eV

  energy without entropy =    -1003.97361541  energy(sigma->0) =    -1003.97361541


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




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


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.7686: real time      1.7728
    TRIAL :  cpu time      2.0284: real time      2.0334
    CORREC:  cpu time      3.6979: real time      3.7069
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      8.0988: real time      8.1186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157459E-05  (-0.1132958E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1636083 magnetization       0.0675895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03233482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17367856
  PAW double counting   =     84728.43642428   -92162.95602672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.08846481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361657 eV

  energy without entropy =    -1003.97361657  energy(sigma->0) =    -1003.97361657


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




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


    POTLOK:  cpu time      0.4457: real time      0.4467
    SETDIJ:  cpu time      1.8200: real time      1.8243
    TRIAL :  cpu time      2.0177: real time      2.0241
    CORREC:  cpu time      3.2537: real time      3.2718
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6969: real time      7.7272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159948E-05  (-0.1105897E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1635516 magnetization       0.0675891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.02782779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17320012
  PAW double counting   =     84728.48896906   -92163.00674479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.09432127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361773 eV

  energy without entropy =    -1003.97361773  energy(sigma->0) =    -1003.97361773


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




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


    POTLOK:  cpu time      0.4554: real time      0.4567
    SETDIJ:  cpu time      1.7955: real time      1.8002
    TRIAL :  cpu time      2.0033: real time      2.0088
    CORREC:  cpu time      3.1957: real time      3.2040
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.6122: real time      7.6325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171778E-05  (-0.1083515E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1634966 magnetization       0.0675881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.02341822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17272961
  PAW double counting   =     84728.54083082   -92163.05686330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.10000474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97361890 eV

  energy without entropy =    -1003.97361890  energy(sigma->0) =    -1003.97361890


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




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


    POTLOK:  cpu time      0.5194: real time      0.5208
    SETDIJ:  cpu time      1.8194: real time      1.8239
    TRIAL :  cpu time      2.0101: real time      2.0156
    CORREC:  cpu time      3.1793: real time      3.1879
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6880: real time      7.7085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191904E-05  (-0.1066342E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1634431 magnetization       0.0675866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01908183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17226454
  PAW double counting   =     84728.59226534   -92163.10661976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.10555531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362009 eV

  energy without entropy =    -1003.97362009  energy(sigma->0) =    -1003.97362009


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




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


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.7883: real time      1.7929
    TRIAL :  cpu time      2.0155: real time      2.0210
    CORREC:  cpu time      3.1984: real time      3.2069
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.6333: real time      7.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215347E-05  (-0.1057736E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1633908 magnetization       0.0675847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01481624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17180380
  PAW double counting   =     84728.64354206   -92163.15626630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.11099155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362131 eV

  energy without entropy =    -1003.97362131  energy(sigma->0) =    -1003.97362131


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




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


    POTLOK:  cpu time      0.4515: real time      0.4528
    SETDIJ:  cpu time      1.7755: real time      1.7801
    TRIAL :  cpu time      2.0204: real time      2.0259
    CORREC:  cpu time      3.2410: real time      3.2496
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.6625: real time      7.6831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250562E-05  (-0.1047617E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1633402 magnetization       0.0675824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01064472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17134621
  PAW double counting   =     84728.69515928   -92163.20631206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.11627821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362256 eV

  energy without entropy =    -1003.97362256  energy(sigma->0) =    -1003.97362256


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




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


    POTLOK:  cpu time      0.4966: real time      0.4980
    SETDIJ:  cpu time      1.7669: real time      1.7713
    TRIAL :  cpu time      1.9934: real time      1.9989
    CORREC:  cpu time      3.1730: real time      3.1814
    CHARGE:  cpu time      0.1631: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.5937: real time      7.6145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274660E-05  (-0.1035289E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1632916 magnetization       0.0675797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00659865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17089459
  PAW double counting   =     84728.74691041   -92163.25656541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.12137172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362383 eV

  energy without entropy =    -1003.97362383  energy(sigma->0) =    -1003.97362383


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




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


    POTLOK:  cpu time      0.5296: real time      0.5309
    SETDIJ:  cpu time      1.7575: real time      1.7620
    TRIAL :  cpu time      2.0039: real time      2.0093
    CORREC:  cpu time      3.1600: real time      3.1685
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.6109: real time      7.6314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275766E-05  (-0.9856133E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1632476 magnetization       0.0675774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00276763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17045621
  PAW double counting   =     84728.79828915   -92163.30653911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.12617066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362511 eV

  energy without entropy =    -1003.97362511  energy(sigma->0) =    -1003.97362511


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




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


    POTLOK:  cpu time      0.4651: real time      0.4665
    SETDIJ:  cpu time      1.7723: real time      1.7769
    TRIAL :  cpu time      2.0511: real time      2.0568
    CORREC:  cpu time      3.2926: real time      3.3013
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.7420: real time      7.7631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159438E-05  (-0.9283380E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1632101 magnetization       0.0675752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99936175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17005970
  PAW double counting   =     84728.84551062   -92163.35250241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.13043936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362627 eV

  energy without entropy =    -1003.97362627  energy(sigma->0) =    -1003.97362627


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




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


    POTLOK:  cpu time      0.5077: real time      0.5091
    SETDIJ:  cpu time      1.7777: real time      1.7821
    TRIAL :  cpu time      2.0406: real time      2.0460
    CORREC:  cpu time      3.1784: real time      3.1871
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.6651: real time      7.6855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9990472E-06  (-0.9077551E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1631750 magnetization       0.0675732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99665384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16973144
  PAW double counting   =     84728.88605617   -92163.39200914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.13385882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362727 eV

  energy without entropy =    -1003.97362727  energy(sigma->0) =    -1003.97362727


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




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


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8184: real time      1.8230
    TRIAL :  cpu time      2.0136: real time      2.0191
    CORREC:  cpu time      3.2215: real time      3.2300
    CHARGE:  cpu time      0.1936: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time      7.7023: real time      7.7227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9511132E-06  (-0.9001392E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1631392 magnetization       0.0675712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99418497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16943137
  PAW double counting   =     84728.92326891   -92163.42822039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.13703007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362822 eV

  energy without entropy =    -1003.97362822  energy(sigma->0) =    -1003.97362822


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




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


    POTLOK:  cpu time      0.4948: real time      0.4962
    SETDIJ:  cpu time      1.7854: real time      1.7900
    TRIAL :  cpu time      2.0039: real time      2.0093
    CORREC:  cpu time      3.2072: real time      3.2156
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6516: real time      7.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9686628E-06  (-0.8147429E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1631068 magnetization       0.0675693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99193664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16914019
  PAW double counting   =     84728.96134035   -92163.46530950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.13997052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97362919 eV

  energy without entropy =    -1003.97362919  energy(sigma->0) =    -1003.97362919


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




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


    POTLOK:  cpu time      0.4473: real time      0.4485
    SETDIJ:  cpu time      1.7838: real time      1.7882
    TRIAL :  cpu time      2.0250: real time      2.0304
    CORREC:  cpu time      3.1930: real time      3.2016
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6083: real time      7.6289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8337374E-06  (-0.7300230E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1630809 magnetization       0.0675680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98994628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16888407
  PAW double counting   =     84728.99499243   -92163.49802674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.14264043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363002 eV

  energy without entropy =    -1003.97363002  energy(sigma->0) =    -1003.97363002


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




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


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.7534: real time      1.7580
    TRIAL :  cpu time      2.0253: real time      2.0319
    CORREC:  cpu time      3.1884: real time      3.1968
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5823: real time      7.6037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6858172E-06  (-0.1656480E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1629939 magnetization       0.0675629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98861152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16869214
  PAW double counting   =     84729.02220419   -92163.52455456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.14446788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363071 eV

  energy without entropy =    -1003.97363071  energy(sigma->0) =    -1003.97363071


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




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


    POTLOK:  cpu time      0.4512: real time      0.4525
    SETDIJ:  cpu time      1.8058: real time      1.8104
    TRIAL :  cpu time      1.9995: real time      2.0050
    CORREC:  cpu time      3.1634: real time      3.1718
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.5790: real time      7.5990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2112691E-05  (-0.8023351E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1629669 magnetization       0.0675610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98416575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16806274
  PAW double counting   =     84729.11146075   -92163.61140499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15069249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363282 eV

  energy without entropy =    -1003.97363282  energy(sigma->0) =    -1003.97363282


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




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


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.7681: real time      1.7727
    TRIAL :  cpu time      1.9986: real time      2.0040
    CORREC:  cpu time      3.1555: real time      3.1637
    CHARGE:  cpu time      0.1602: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.5449: real time      7.5649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7879426E-06  (-0.1369111E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1628946 magnetization       0.0675571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98299312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16788129
  PAW double counting   =     84729.13929042   -92163.63847533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15244379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363361 eV

  energy without entropy =    -1003.97363361  energy(sigma->0) =    -1003.97363361


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




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


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      1.7757: real time      1.7802
    TRIAL :  cpu time      2.0290: real time      2.0346
    CORREC:  cpu time      3.2227: real time      3.2312
    CHARGE:  cpu time      0.1594: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6341: real time      7.6543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711262E-05  (-0.8494983E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1628632 magnetization       0.0675551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98031024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16742053
  PAW double counting   =     84729.21356833   -92163.71081027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15661060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363532 eV

  energy without entropy =    -1003.97363532  energy(sigma->0) =    -1003.97363532


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




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


    POTLOK:  cpu time      0.4478: real time      0.4491
    SETDIJ:  cpu time      1.7666: real time      1.7710
    TRIAL :  cpu time      2.0217: real time      2.0272
    CORREC:  cpu time      3.1658: real time      3.1744
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.5636: real time      7.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8851639E-06  (-0.1141023E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1627955 magnetization       0.0675509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97954697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16725670
  PAW double counting   =     84729.24338724   -92163.73975740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15808270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363620 eV

  energy without entropy =    -1003.97363620  energy(sigma->0) =    -1003.97363620


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




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


    POTLOK:  cpu time      0.4523: real time      0.4534
    SETDIJ:  cpu time      1.7749: real time      1.7794
    TRIAL :  cpu time      2.0190: real time      2.0244
    CORREC:  cpu time      3.2068: real time      3.2153
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.6153: real time      7.6356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377237E-05  (-0.7819349E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1627592 magnetization       0.0675490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97800270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16692101
  PAW double counting   =     84729.30509873   -92163.79952683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16123472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363758 eV

  energy without entropy =    -1003.97363758  energy(sigma->0) =    -1003.97363758


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




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


    POTLOK:  cpu time      0.4489: real time      0.4501
    SETDIJ:  cpu time      1.7703: real time      1.7748
    TRIAL :  cpu time      2.0001: real time      2.0056
    CORREC:  cpu time      3.1621: real time      3.1704
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.5398: real time      7.5602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8675706E-06  (-0.6397154E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1627192 magnetization       0.0675467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97750739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16677189
  PAW double counting   =     84729.33555303   -92163.82890656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16265634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363845 eV

  energy without entropy =    -1003.97363845  energy(sigma->0) =    -1003.97363845


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




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


    POTLOK:  cpu time      0.4570: real time      0.4580
    SETDIJ:  cpu time      1.8139: real time      1.8185
    TRIAL :  cpu time      2.0157: real time      2.0211
    CORREC:  cpu time      3.1782: real time      3.1865
    CHARGE:  cpu time      0.1578: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6235: real time      7.6440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7526105E-06  (-0.5817467E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1626803 magnetization       0.0675450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97709400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16662807
  PAW double counting   =     84729.36651427   -92163.85864735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16414712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363920 eV

  energy without entropy =    -1003.97363920  energy(sigma->0) =    -1003.97363920


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




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


    POTLOK:  cpu time      0.4484: real time      0.4495
    SETDIJ:  cpu time      1.7709: real time      1.7754
    TRIAL :  cpu time      2.0131: real time      2.0186
    CORREC:  cpu time      3.1706: real time      3.1789
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5623: real time      7.5822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6645423E-06  (-0.5220694E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1626448 magnetization       0.0675428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97693969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16650724
  PAW double counting   =     84729.39529622   -92163.88626096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16534961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97363986 eV

  energy without entropy =    -1003.97363986  energy(sigma->0) =    -1003.97363986


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




--------------------------------------- Iteration      2(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4493: real time      0.4506
    SETDIJ:  cpu time      1.7606: real time      1.7650
    TRIAL :  cpu time      1.9962: real time      2.0016
    CORREC:  cpu time      3.1801: real time      3.1888
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.5508: real time      7.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5390611E-06  (-0.5081168E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1626117 magnetization       0.0675416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97678200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16640760
  PAW double counting   =     84729.41934968   -92163.90918096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16654166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364040 eV

  energy without entropy =    -1003.97364040  energy(sigma->0) =    -1003.97364040


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




--------------------------------------- Iteration      2(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4478
    SETDIJ:  cpu time      1.7613: real time      1.7658
    TRIAL :  cpu time      1.9987: real time      2.0041
    CORREC:  cpu time      3.1520: real time      3.1603
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.5219: real time      7.5421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5038455E-06  (-0.5010809E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1625777 magnetization       0.0675398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97686788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16632760
  PAW double counting   =     84729.44154604   -92163.93038336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16737023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364091 eV

  energy without entropy =    -1003.97364091  energy(sigma->0) =    -1003.97364091


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




--------------------------------------- Iteration      2(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.7839: real time      1.7885
    TRIAL :  cpu time      2.0058: real time      2.0113
    CORREC:  cpu time      3.1511: real time      3.1593
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5524: real time      7.5728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4956528E-06  (-0.5000208E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1625427 magnetization       0.0675387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97687964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16624824
  PAW double counting   =     84729.46328241   -92163.95102810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16837124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364140 eV

  energy without entropy =    -1003.97364140  energy(sigma->0) =    -1003.97364140


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




--------------------------------------- Iteration      2(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4610
    SETDIJ:  cpu time      1.7598: real time      1.7643
    TRIAL :  cpu time      2.0305: real time      2.0360
    CORREC:  cpu time      3.1757: real time      3.1840
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5852: real time      7.6085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5103211E-06  (-0.4702087E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1625081 magnetization       0.0675374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97710937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16617670
  PAW double counting   =     84729.48599627   -92163.97268028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16913216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364191 eV

  energy without entropy =    -1003.97364191  energy(sigma->0) =    -1003.97364191


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




--------------------------------------- Iteration      2(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4501
    SETDIJ:  cpu time      1.7936: real time      1.7982
    TRIAL :  cpu time      2.0160: real time      2.0215
    CORREC:  cpu time      3.2341: real time      3.2426
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6521: real time      7.6723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4676986E-06  (-0.4412248E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1624776 magnetization       0.0675372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97726725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16610788
  PAW double counting   =     84729.50763861   -92163.99321461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17001395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364238 eV

  energy without entropy =    -1003.97364238  energy(sigma->0) =    -1003.97364238


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




--------------------------------------- Iteration      2(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4487
    SETDIJ:  cpu time      1.8060: real time      1.8104
    TRIAL :  cpu time      2.0241: real time      2.0296
    CORREC:  cpu time      3.1799: real time      3.1886
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6176: real time      7.6379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4092435E-06  (-0.4249458E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1624503 magnetization       0.0675365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97757700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16605387
  PAW double counting   =     84729.52728719   -92164.01193162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17058217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364279 eV

  energy without entropy =    -1003.97364279  energy(sigma->0) =    -1003.97364279


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




--------------------------------------- Iteration      2(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.7732: real time      1.7778
    TRIAL :  cpu time      2.0117: real time      2.0171
    CORREC:  cpu time      3.1576: real time      3.1659
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.5474: real time      7.5673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627210E-06  (-0.4443070E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1624239 magnetization       0.0675371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97777841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16600514
  PAW double counting   =     84729.54435143   -92164.02811968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17120857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364315 eV

  energy without entropy =    -1003.97364315  energy(sigma->0) =    -1003.97364315


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




--------------------------------------- Iteration      2(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4622
    SETDIJ:  cpu time      1.7664: real time      1.7710
    TRIAL :  cpu time      2.0105: real time      2.0159
    CORREC:  cpu time      3.1481: real time      3.1564
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.5450: real time      7.5649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3995083E-06  (-0.4487428E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1623979 magnetization       0.0675367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97805350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16595627
  PAW double counting   =     84729.56230386   -92164.04525825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17169888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364355 eV

  energy without entropy =    -1003.97364355  energy(sigma->0) =    -1003.97364355


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




--------------------------------------- Iteration      2(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4474
    SETDIJ:  cpu time      1.7619: real time      1.7664
    TRIAL :  cpu time      2.0056: real time      2.0111
    CORREC:  cpu time      3.2588: real time      3.2673
    CHARGE:  cpu time      0.1578: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6314: real time      7.6517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4178582E-06  (-0.4672046E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1623725 magnetization       0.0675369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97824283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16590170
  PAW double counting   =     84729.58073070   -92164.06284969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17229079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364397 eV

  energy without entropy =    -1003.97364397  energy(sigma->0) =    -1003.97364397


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




--------------------------------------- Iteration      2(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4477
    SETDIJ:  cpu time      1.7848: real time      1.7893
    TRIAL :  cpu time      2.0106: real time      2.0160
    CORREC:  cpu time      3.2286: real time      3.2370
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6310: real time      7.6510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4667236E-06  (-0.4625581E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1623480 magnetization       0.0675363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97847971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16584365
  PAW double counting   =     84729.60063352   -92164.08196178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17278705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364444 eV

  energy without entropy =    -1003.97364444  energy(sigma->0) =    -1003.97364444


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




--------------------------------------- Iteration      2(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4543
    SETDIJ:  cpu time      1.8126: real time      1.8171
    TRIAL :  cpu time      2.0183: real time      2.0240
    CORREC:  cpu time      3.2581: real time      3.2667
    CHARGE:  cpu time      0.1717: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.7147: real time      7.7364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4682370E-06  (-0.4592945E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1623269 magnetization       0.0675363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97864043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16578202
  PAW double counting   =     84729.62057168   -92164.10110269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17336242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364491 eV

  energy without entropy =    -1003.97364491  energy(sigma->0) =    -1003.97364491


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




--------------------------------------- Iteration      2(  72)  ---------------------------------------


    POTLOK:  cpu time      0.5234: real time      0.5270
    SETDIJ:  cpu time      1.7668: real time      1.7752
    TRIAL :  cpu time      2.0239: real time      2.0294
    CORREC:  cpu time      3.1653: real time      3.1736
    CHARGE:  cpu time      0.1574: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.6382: real time      7.6645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4605972E-06  (-0.4263962E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1623097 magnetization       0.0675358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97884443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16572357
  PAW double counting   =     84729.64007106   -92164.11994417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17375832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364537 eV

  energy without entropy =    -1003.97364537  energy(sigma->0) =    -1003.97364537


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




--------------------------------------- Iteration      2(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.7802: real time      1.7848
    TRIAL :  cpu time      2.0271: real time      2.0325
    CORREC:  cpu time      3.2429: real time      3.2514
    CHARGE:  cpu time      0.1579: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6616: real time      7.6819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3781024E-06  (-0.4571907E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1622947 magnetization       0.0675356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97894248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16567253
  PAW double counting   =     84729.65609525   -92164.13538920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17418877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364574 eV

  energy without entropy =    -1003.97364574  energy(sigma->0) =    -1003.97364574


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




--------------------------------------- Iteration      2(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4493
    SETDIJ:  cpu time      1.8259: real time      1.8306
    TRIAL :  cpu time      2.0165: real time      2.0220
    CORREC:  cpu time      3.2008: real time      3.2091
    CHARGE:  cpu time      0.1710: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      7.6635: real time      7.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4149479E-06  (-0.4755956E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1622785 magnetization       0.0675351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97910467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16562416
  PAW double counting   =     84729.67221505   -92164.15103470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17445292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364616 eV

  energy without entropy =    -1003.97364616  energy(sigma->0) =    -1003.97364616


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




--------------------------------------- Iteration      2(  75)  ---------------------------------------


    POTLOK:  cpu time      0.5091: real time      0.5103
    SETDIJ:  cpu time      1.7632: real time      1.7677
    TRIAL :  cpu time      2.0088: real time      2.0142
    CORREC:  cpu time      3.1655: real time      3.1738
    CHARGE:  cpu time      0.1583: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6058: real time      7.6263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4422764E-06  (-0.5024784E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1622623 magnetization       0.0675345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97923938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16557229
  PAW double counting   =     84729.68912923   -92164.16738814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17482753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364660 eV

  energy without entropy =    -1003.97364660  energy(sigma->0) =    -1003.97364660


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




--------------------------------------- Iteration      2(  76)  ---------------------------------------


    POTLOK:  cpu time      0.5044: real time      0.5056
    SETDIJ:  cpu time      1.7927: real time      1.7973
    TRIAL :  cpu time      2.0183: real time      2.0238
    CORREC:  cpu time      3.1782: real time      3.1866
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6532: real time      7.6739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4995381E-06  (-0.5139285E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1622444 magnetization       0.0675336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97945046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16551800
  PAW double counting   =     84729.70790092   -92164.18562383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17509867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364710 eV

  energy without entropy =    -1003.97364710  energy(sigma->0) =    -1003.97364710


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




--------------------------------------- Iteration      2(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4505
    SETDIJ:  cpu time      1.7942: real time      1.7988
    TRIAL :  cpu time      2.0308: real time      2.0363
    CORREC:  cpu time      3.2327: real time      3.2412
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6663: real time      7.6869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5321635E-06  (-0.5048586E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1622271 magnetization       0.0675323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97966466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16546052
  PAW double counting   =     84729.72785910   -92164.20495724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17545228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364763 eV

  energy without entropy =    -1003.97364763  energy(sigma->0) =    -1003.97364763


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




--------------------------------------- Iteration      2(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4497
    SETDIJ:  cpu time      1.7906: real time      1.7952
    TRIAL :  cpu time      2.0052: real time      2.0107
    CORREC:  cpu time      3.1757: real time      3.1840
    CHARGE:  cpu time      0.1746: real time      0.1753
    --------------------------------------------
      LOOP:  cpu time      7.5955: real time      7.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5351758E-06  (-0.5098368E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1622085 magnetization       0.0675308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.97994287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16540494
  PAW double counting   =     84729.74830720   -92164.22481600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17570837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364817 eV

  energy without entropy =    -1003.97364817  energy(sigma->0) =    -1003.97364817


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




--------------------------------------- Iteration      2(  79)  ---------------------------------------


    POTLOK:  cpu time      0.5287: real time      0.5299
    SETDIJ:  cpu time      1.9624: real time      1.9674
    TRIAL :  cpu time      2.0198: real time      2.0253
    CORREC:  cpu time      3.2182: real time      3.2266
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.8893: real time      7.9102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5636684E-06  (-0.4627203E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621916 magnetization       0.0675291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98024272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16534757
  PAW double counting   =     84729.76983918   -92164.24569054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17600916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364873 eV

  energy without entropy =    -1003.97364873  energy(sigma->0) =    -1003.97364873


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




--------------------------------------- Iteration      2(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4821: real time      0.4834
    SETDIJ:  cpu time      1.7776: real time      1.7822
    TRIAL :  cpu time      2.0178: real time      2.0233
    CORREC:  cpu time      3.1879: real time      3.1963
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6251: real time      7.6457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4813483E-06  (-0.4562463E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621748 magnetization       0.0675273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98056854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16529716
  PAW double counting   =     84729.78977141   -92164.26503447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17622170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364921 eV

  energy without entropy =    -1003.97364921  energy(sigma->0) =    -1003.97364921


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




--------------------------------------- Iteration      2(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4520
    SETDIJ:  cpu time      1.7788: real time      1.7832
    TRIAL :  cpu time      2.1710: real time      2.1770
    CORREC:  cpu time      3.2406: real time      3.2491
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.8016: real time      7.8225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4703616E-06  (-0.4110748E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621594 magnetization       0.0675255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98090535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16524853
  PAW double counting   =     84729.80953948   -92164.28420805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17643121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97364968 eV

  energy without entropy =    -1003.97364968  energy(sigma->0) =    -1003.97364968


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




--------------------------------------- Iteration      2(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8235: real time      1.8282
    TRIAL :  cpu time      2.0063: real time      2.0117
    CORREC:  cpu time      3.1953: real time      3.2037
    CHARGE:  cpu time      0.1609: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.6366: real time      7.6571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3791793E-06  (-0.3868892E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621443 magnetization       0.0675237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98124602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16520712
  PAW double counting   =     84729.82730902   -92164.30143638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17659073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365006 eV

  energy without entropy =    -1003.97365006  energy(sigma->0) =    -1003.97365006


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




--------------------------------------- Iteration      2(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4845
    SETDIJ:  cpu time      1.7879: real time      1.7925
    TRIAL :  cpu time      2.0128: real time      2.0182
    CORREC:  cpu time      3.1783: real time      3.1867
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6216: real time      7.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290188E-06  (-0.3585469E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621300 magnetization       0.0675220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98159899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16517064
  PAW double counting   =     84729.84397383   -92164.31757474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17672806
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365039 eV

  energy without entropy =    -1003.97365039  energy(sigma->0) =    -1003.97365039


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




--------------------------------------- Iteration      2(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4493
    SETDIJ:  cpu time      1.7811: real time      1.7856
    TRIAL :  cpu time      2.0085: real time      2.0142
    CORREC:  cpu time      3.1813: real time      3.1896
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5779: real time      7.5985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2706947E-06  (-0.3384121E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621163 magnetization       0.0675206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98195399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16513883
  PAW double counting   =     84729.85936866   -92164.33247211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17683898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365066 eV

  energy without entropy =    -1003.97365066  energy(sigma->0) =    -1003.97365066


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




--------------------------------------- Iteration      2(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.7759: real time      1.7805
    TRIAL :  cpu time      2.0379: real time      2.0434
    CORREC:  cpu time      3.2008: real time      3.2092
    CHARGE:  cpu time      0.1590: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6233: real time      7.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2269953E-06  (-0.3262438E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1621031 magnetization       0.0675193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98231079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16511045
  PAW double counting   =     84729.87384164   -92164.34646957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17692955
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365089 eV

  energy without entropy =    -1003.97365089  energy(sigma->0) =    -1003.97365089


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




--------------------------------------- Iteration      2(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4514
    SETDIJ:  cpu time      1.7749: real time      1.7795
    TRIAL :  cpu time      2.0142: real time      2.0196
    CORREC:  cpu time      3.1964: real time      3.2047
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5951: real time      7.6151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972949E-06  (-0.3279993E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1620896 magnetization       0.0675181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98267586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16508464
  PAW double counting   =     84729.88773313   -92164.35989924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17700068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365109 eV

  energy without entropy =    -1003.97365109  energy(sigma->0) =    -1003.97365109


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




--------------------------------------- Iteration      2(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4567
    SETDIJ:  cpu time      1.7766: real time      1.7810
    TRIAL :  cpu time      2.0191: real time      2.0246
    CORREC:  cpu time      3.2155: real time      3.2242
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      7.6333: real time      7.6538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924491E-06  (-0.3536602E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1620752 magnetization       0.0675168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98306363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16506018
  PAW double counting   =     84729.90163307   -92164.37333094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17705689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365128 eV

  energy without entropy =    -1003.97365128  energy(sigma->0) =    -1003.97365128


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




--------------------------------------- Iteration      2(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.7649: real time      1.7694
    TRIAL :  cpu time      2.0046: real time      2.0101
    CORREC:  cpu time      3.1684: real time      3.1768
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5663: real time      7.5866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2337765E-06  (-0.4432219E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1620570 magnetization       0.0675152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98350426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16503536
  PAW double counting   =     84729.91657251   -92164.38776268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17709937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365151 eV

  energy without entropy =    -1003.97365151  energy(sigma->0) =    -1003.97365151


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




--------------------------------------- Iteration      2(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.7746: real time      1.7792
    TRIAL :  cpu time      2.0138: real time      2.0193
    CORREC:  cpu time      3.1648: real time      3.1732
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5658: real time      7.5864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4115427E-06  (-0.8596326E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1620217 magnetization       0.0675123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98408543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16500606
  PAW double counting   =     84729.93527138   -92164.40582173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17712914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365192 eV

  energy without entropy =    -1003.97365192  energy(sigma->0) =    -1003.97365192


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




--------------------------------------- Iteration      2(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.7780: real time      1.7826
    TRIAL :  cpu time      2.0025: real time      2.0079
    CORREC:  cpu time      3.3178: real time      3.3267
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.7107: real time      7.7315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1389082E-05  (-0.1343207E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1619639 magnetization       0.0675086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98527777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16495268
  PAW double counting   =     84729.97152421   -92164.44082320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17713616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365331 eV

  energy without entropy =    -1003.97365331  energy(sigma->0) =    -1003.97365331


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




--------------------------------------- Iteration      2(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      1.7841: real time      1.7886
    TRIAL :  cpu time      2.0032: real time      2.0086
    CORREC:  cpu time      3.1970: real time      3.2054
    CHARGE:  cpu time      0.1586: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5973: real time      7.6175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1917986E-05  (-0.4390229E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1619434 magnetization       0.0675078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98729667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16487470
  PAW double counting   =     84730.02891034   -92164.49616717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17708336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365523 eV

  energy without entropy =    -1003.97365523  energy(sigma->0) =    -1003.97365523


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




--------------------------------------- Iteration      2(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4516
    SETDIJ:  cpu time      1.7614: real time      1.7659
    TRIAL :  cpu time      1.9912: real time      1.9965
    CORREC:  cpu time      3.1598: real time      3.1680
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5224: real time      7.5424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3926834E-06  (-0.4193231E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1619236 magnetization       0.0675072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98803836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16485241
  PAW double counting   =     84730.04795570   -92164.51449770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17703461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365562 eV

  energy without entropy =    -1003.97365562  energy(sigma->0) =    -1003.97365562


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




--------------------------------------- Iteration      2(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4561
    SETDIJ:  cpu time      1.7552: real time      1.7597
    TRIAL :  cpu time      2.0687: real time      2.0743
    CORREC:  cpu time      3.1912: real time      3.1995
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6304: real time      7.6505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3516616E-06  (-0.4061228E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1619043 magnetization       0.0675069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98876380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16483221
  PAW double counting   =     84730.06617218   -92164.53201959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17698391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365598 eV

  energy without entropy =    -1003.97365598  energy(sigma->0) =    -1003.97365598


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




--------------------------------------- Iteration      2(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4524
    SETDIJ:  cpu time      1.7741: real time      1.7786
    TRIAL :  cpu time      1.9928: real time      1.9983
    CORREC:  cpu time      3.3052: real time      3.3138
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.6816: real time      7.7022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3234745E-06  (-0.3951254E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1618853 magnetization       0.0675067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.98949427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16481435
  PAW double counting   =     84730.08370548   -92164.54889124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17689755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365630 eV

  energy without entropy =    -1003.97365630  energy(sigma->0) =    -1003.97365630


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




--------------------------------------- Iteration      2(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4564
    SETDIJ:  cpu time      1.7585: real time      1.7628
    TRIAL :  cpu time      2.0189: real time      2.0243
    CORREC:  cpu time      3.2505: real time      3.2602
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.6417: real time      7.6630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985471E-06  (-0.3884485E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1618665 magnetization       0.0675067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99020864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16479771
  PAW double counting   =     84730.10073765   -92164.56526943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17682082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365660 eV

  energy without entropy =    -1003.97365660  energy(sigma->0) =    -1003.97365660


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




--------------------------------------- Iteration      2(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4558
    SETDIJ:  cpu time      1.7715: real time      1.7761
    TRIAL :  cpu time      1.9881: real time      1.9935
    CORREC:  cpu time      3.1610: real time      3.1694
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5346: real time      7.5546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2838060E-06  (-0.3841692E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1618471 magnetization       0.0675067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99093964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16478306
  PAW double counting   =     84730.11739348   -92164.58128405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17671666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365688 eV

  energy without entropy =    -1003.97365688  energy(sigma->0) =    -1003.97365688


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




--------------------------------------- Iteration      2(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4522
    SETDIJ:  cpu time      1.7677: real time      1.7722
    TRIAL :  cpu time      2.0000: real time      2.0054
    CORREC:  cpu time      3.1706: real time      3.1789
    CHARGE:  cpu time      0.1610: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.5515: real time      7.5715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2769521E-06  (-0.3757131E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1618277 magnetization       0.0675068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99169232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16476974
  PAW double counting   =     84730.13417965   -92164.59741169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17660948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365716 eV

  energy without entropy =    -1003.97365716  energy(sigma->0) =    -1003.97365716


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




--------------------------------------- Iteration      2(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      1.7703: real time      1.7748
    TRIAL :  cpu time      2.0095: real time      2.0149
    CORREC:  cpu time      3.3223: real time      3.3312
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.7250: real time      7.7460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2626475E-06  (-0.3728817E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1618085 magnetization       0.0675072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99246543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16475817
  PAW double counting   =     84730.15079727   -92164.61336978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17648458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365742 eV

  energy without entropy =    -1003.97365742  energy(sigma->0) =    -1003.97365742


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




--------------------------------------- Iteration      2(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4639: real time      0.4650
    SETDIJ:  cpu time      1.8090: real time      1.8137
    TRIAL :  cpu time      2.0261: real time      2.0317
    CORREC:  cpu time      3.2385: real time      3.2470
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6985: real time      7.7188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577581E-06  (-0.3673792E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1617901 magnetization       0.0675077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99324933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16474718
  PAW double counting   =     84730.16750405   -92164.62942218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17634433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365768 eV

  energy without entropy =    -1003.97365768  energy(sigma->0) =    -1003.97365768


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




--------------------------------------- Iteration      2( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4742
    SETDIJ:  cpu time      1.7981: real time      1.8026
    TRIAL :  cpu time      1.9973: real time      2.0027
    CORREC:  cpu time      3.1555: real time      3.1637
    CHARGE:  cpu time      0.1769: real time      0.1774
    --------------------------------------------
      LOOP:  cpu time      7.6017: real time      7.6218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2459419E-06  (-0.3663798E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1617726 magnetization       0.0675082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99402752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16473648
  PAW double counting   =     84730.18403506   -92164.64532542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17618345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365792 eV

  energy without entropy =    -1003.97365792  energy(sigma->0) =    -1003.97365792


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




--------------------------------------- Iteration      2( 101)  ---------------------------------------


    POTLOK:  cpu time      0.5202: real time      0.5217
    SETDIJ:  cpu time      1.7816: real time      1.7860
    TRIAL :  cpu time      2.0000: real time      2.0054
    CORREC:  cpu time      3.1519: real time      3.1604
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.6140: real time      7.6347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428278E-06  (-0.3704970E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1617560 magnetization       0.0675088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99479424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16472498
  PAW double counting   =     84730.20057313   -92164.66126262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17600635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365817 eV

  energy without entropy =    -1003.97365817  energy(sigma->0) =    -1003.97365817


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




--------------------------------------- Iteration      2( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4537
    SETDIJ:  cpu time      1.7853: real time      1.7898
    TRIAL :  cpu time      2.0337: real time      2.0412
    CORREC:  cpu time      3.2527: real time      3.2613
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.6931: real time      7.7154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496236E-06  (-0.3782514E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1617402 magnetization       0.0675092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99555705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16471238
  PAW double counting   =     84730.21726325   -92164.67738292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17580101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365842 eV

  energy without entropy =    -1003.97365842  energy(sigma->0) =    -1003.97365842


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




--------------------------------------- Iteration      2( 103)  ---------------------------------------


    POTLOK:  cpu time      0.5284: real time      0.5299
    SETDIJ:  cpu time      1.7768: real time      1.7814
    TRIAL :  cpu time      2.0257: real time      2.0312
    CORREC:  cpu time      3.1988: real time      3.2071
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6893: real time      7.7098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633024E-06  (-0.3864556E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1617255 magnetization       0.0675096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99631338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16469795
  PAW double counting   =     84730.23426960   -92164.69383721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17558257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365868 eV

  energy without entropy =    -1003.97365868  energy(sigma->0) =    -1003.97365868


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




--------------------------------------- Iteration      2( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4725
    SETDIJ:  cpu time      1.7778: real time      1.7822
    TRIAL :  cpu time      2.0075: real time      2.0129
    CORREC:  cpu time      3.1525: real time      3.1610
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.5796: real time      7.6000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2777379E-06  (-0.3895212E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1617115 magnetization       0.0675098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99707677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16468280
  PAW double counting   =     84730.25146727   -92164.71052124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17531794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365896 eV

  energy without entropy =    -1003.97365896  energy(sigma->0) =    -1003.97365896


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




--------------------------------------- Iteration      2( 105)  ---------------------------------------


    POTLOK:  cpu time      0.5155: real time      0.5167
    SETDIJ:  cpu time      1.7866: real time      1.7911
    TRIAL :  cpu time      1.9999: real time      2.0054
    CORREC:  cpu time      3.1621: real time      3.1705
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6231: real time      7.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791348E-06  (-0.4095540E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616984 magnetization       0.0675101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99781814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16466615
  PAW double counting   =     84730.26863553   -92164.72718687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17506284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365924 eV

  energy without entropy =    -1003.97365924  energy(sigma->0) =    -1003.97365924


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




--------------------------------------- Iteration      2( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4607
    SETDIJ:  cpu time      1.7621: real time      1.7667
    TRIAL :  cpu time      2.0174: real time      2.0229
    CORREC:  cpu time      3.2345: real time      3.2429
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6337: real time      7.6540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3130554E-06  (-0.4236808E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616853 magnetization       0.0675106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99859095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16464870
  PAW double counting   =     84730.28644059   -92164.74452229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17474253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365955 eV

  energy without entropy =    -1003.97365955  energy(sigma->0) =    -1003.97365955


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




--------------------------------------- Iteration      2( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.7743: real time      1.7789
    TRIAL :  cpu time      2.0167: real time      2.0222
    CORREC:  cpu time      3.1735: real time      3.1818
    CHARGE:  cpu time      0.1575: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.5733: real time      7.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3345194E-06  (-0.4586395E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616724 magnetization       0.0675109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66428.99936076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16462958
  PAW double counting   =     84730.30466878   -92164.76226556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17443886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97365988 eV

  energy without entropy =    -1003.97365988  energy(sigma->0) =    -1003.97365988


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




--------------------------------------- Iteration      2( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.7640: real time      1.7685
    TRIAL :  cpu time      1.9987: real time      2.0041
    CORREC:  cpu time      3.2288: real time      3.2372
    CHARGE:  cpu time      0.1888: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time      7.6377: real time      7.6578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3993482E-06  (-0.4788090E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616591 magnetization       0.0675114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00019728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16460903
  PAW double counting   =     84730.32436140   -92164.78148538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17405499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366028 eV

  energy without entropy =    -1003.97366028  energy(sigma->0) =    -1003.97366028


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




--------------------------------------- Iteration      2( 109)  ---------------------------------------


    POTLOK:  cpu time      0.5330: real time      0.5345
    SETDIJ:  cpu time      1.8223: real time      1.8270
    TRIAL :  cpu time      1.9910: real time      1.9964
    CORREC:  cpu time      3.1451: real time      3.1534
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.6500: real time      7.6708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4375470E-06  (-0.5007014E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616456 magnetization       0.0675118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00105533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16458641
  PAW double counting   =     84730.34498665   -92164.80160439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17368099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366072 eV

  energy without entropy =    -1003.97366072  energy(sigma->0) =    -1003.97366072


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




--------------------------------------- Iteration      2( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      1.7784: real time      1.7830
    TRIAL :  cpu time      2.0293: real time      2.0348
    CORREC:  cpu time      3.1974: real time      3.2058
    CHARGE:  cpu time      0.1599: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.6194: real time      7.6397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4851317E-06  (-0.5052877E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616318 magnetization       0.0675124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00197525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16456308
  PAW double counting   =     84730.36689859   -92164.82301693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17323763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366121 eV

  energy without entropy =    -1003.97366121  energy(sigma->0) =    -1003.97366121


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




--------------------------------------- Iteration      2( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4823
    SETDIJ:  cpu time      1.7725: real time      1.7770
    TRIAL :  cpu time      2.0210: real time      2.0266
    CORREC:  cpu time      3.2567: real time      3.2653
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6903: real time      7.7106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5044567E-06  (-0.4984902E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616185 magnetization       0.0675127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00290733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16453860
  PAW double counting   =     84730.38942736   -92164.84502028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17280699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366171 eV

  energy without entropy =    -1003.97366171  energy(sigma->0) =    -1003.97366171


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




--------------------------------------- Iteration      2( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4553
    SETDIJ:  cpu time      1.8034: real time      1.8080
    TRIAL :  cpu time      2.0102: real time      2.0158
    CORREC:  cpu time      3.1652: real time      3.1735
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.5937: real time      7.6143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5019829E-06  (-0.4750103E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1616056 magnetization       0.0675132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00385465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16451524
  PAW double counting   =     84730.41201341   -92164.86710814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17233499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366221 eV

  energy without entropy =    -1003.97366221  energy(sigma->0) =    -1003.97366221


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




--------------------------------------- Iteration      2( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7676: real time      1.7721
    TRIAL :  cpu time      2.0048: real time      2.0103
    CORREC:  cpu time      3.1490: real time      3.1573
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.5391: real time      7.5592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4626345E-06  (-0.4469732E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615941 magnetization       0.0675133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00473363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16449169
  PAW double counting   =     84730.43368505   -92164.88829231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17192041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366268 eV

  energy without entropy =    -1003.97366268  energy(sigma->0) =    -1003.97366268


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




--------------------------------------- Iteration      2( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4567
    SETDIJ:  cpu time      1.8102: real time      1.8148
    TRIAL :  cpu time      2.0101: real time      2.0156
    CORREC:  cpu time      3.1392: real time      3.1474
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.5736: real time      7.5937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4081376E-06  (-0.4391586E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615828 magnetization       0.0675133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00556628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16447093
  PAW double counting   =     84730.45379602   -92164.90797591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17149477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366308 eV

  energy without entropy =    -1003.97366308  energy(sigma->0) =    -1003.97366308


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4520
    SETDIJ:  cpu time      1.7726: real time      1.7770
    TRIAL :  cpu time      1.9938: real time      1.9992
    CORREC:  cpu time      3.1443: real time      3.1526
    CHARGE:  cpu time      0.1575: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.5197: real time      7.5401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3899913E-06  (-0.4348409E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615721 magnetization       0.0675131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00631752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16444879
  PAW double counting   =     84730.47322644   -92164.92697501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17115311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366347 eV

  energy without entropy =    -1003.97366347  energy(sigma->0) =    -1003.97366347


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4519
    SETDIJ:  cpu time      1.7658: real time      1.7703
    TRIAL :  cpu time      2.0002: real time      2.0057
    CORREC:  cpu time      3.1911: real time      3.1995
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.5715: real time      7.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3812456E-06  (-0.4442152E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615607 magnetization       0.0675128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00710144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16442935
  PAW double counting   =     84730.49232120   -92164.94568091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17073898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366386 eV

  energy without entropy =    -1003.97366386  energy(sigma->0) =    -1003.97366386


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4888: real time      0.4901
    SETDIJ:  cpu time      1.7773: real time      1.7817
    TRIAL :  cpu time      2.0603: real time      2.0663
    CORREC:  cpu time      3.1563: real time      3.1646
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.6469: real time      7.6674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4030589E-06  (-0.4480391E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615498 magnetization       0.0675124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00782890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16440570
  PAW double counting   =     84730.51201934   -92164.96494086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.17042647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366426 eV

  energy without entropy =    -1003.97366426  energy(sigma->0) =    -1003.97366426


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.7979: real time      1.8025
    TRIAL :  cpu time      2.0142: real time      2.0197
    CORREC:  cpu time      3.3891: real time      3.3982
    CHARGE:  cpu time      0.1725: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      7.8322: real time      7.8531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4135800E-06  (-0.4541707E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615385 magnetization       0.0675118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00863463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16438479
  PAW double counting   =     84730.53209763   -92164.98462770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16999170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366467 eV

  energy without entropy =    -1003.97366467  energy(sigma->0) =    -1003.97366467


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4793
    SETDIJ:  cpu time      1.7767: real time      1.7813
    TRIAL :  cpu time      2.0202: real time      2.0257
    CORREC:  cpu time      3.2327: real time      3.2412
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.6696: real time      7.6899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4191970E-06  (-0.4569010E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615288 magnetization       0.0675113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.00932403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16435920
  PAW double counting   =     84730.55183437   -92165.00392376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16971781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366509 eV

  energy without entropy =    -1003.97366509  energy(sigma->0) =    -1003.97366509


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4549
    SETDIJ:  cpu time      1.7608: real time      1.7653
    TRIAL :  cpu time      2.2728: real time      2.2788
    CORREC:  cpu time      3.2404: real time      3.2489
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.8857: real time      7.9069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4072790E-06  (-0.4827272E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615181 magnetization       0.0675104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01005416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16433931
  PAW double counting   =     84730.57047250   -92165.02221932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16931076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366550 eV

  energy without entropy =    -1003.97366550  energy(sigma->0) =    -1003.97366550


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.7807: real time      1.7853
    TRIAL :  cpu time      2.1512: real time      2.1570
    CORREC:  cpu time      3.1844: real time      3.1927
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.7312: real time      7.7517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4444155E-06  (-0.4992982E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1615078 magnetization       0.0675097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01066223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16431179
  PAW double counting   =     84730.58969114   -92165.04100906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16910451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366594 eV

  energy without entropy =    -1003.97366594  energy(sigma->0) =    -1003.97366594


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4892
    SETDIJ:  cpu time      1.9558: real time      1.9608
    TRIAL :  cpu time      1.9954: real time      2.0008
    CORREC:  cpu time      3.1931: real time      3.2014
    CHARGE:  cpu time      0.1594: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.7921: real time      7.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4787144E-06  (-0.5219721E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614946 magnetization       0.0675083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01145760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16428938
  PAW double counting   =     84730.61031729   -92165.06127914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16864328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366642 eV

  energy without entropy =    -1003.97366642  energy(sigma->0) =    -1003.97366642


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.5246: real time      0.5258
    SETDIJ:  cpu time      1.7734: real time      1.7779
    TRIAL :  cpu time      2.0084: real time      2.0139
    CORREC:  cpu time      3.2022: real time      3.2106
    CHARGE:  cpu time      0.1576: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.6670: real time      7.6875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5367474E-06  (-0.5159173E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614837 magnetization       0.0675075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01205977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16425179
  PAW double counting   =     84730.63287325   -92165.08328358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16855559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366696 eV

  energy without entropy =    -1003.97366696  energy(sigma->0) =    -1003.97366696


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8129: real time      1.8175
    TRIAL :  cpu time      2.0228: real time      2.0292
    CORREC:  cpu time      3.2634: real time      3.2713
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.7152: real time      7.7361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5463226E-06  (-0.5233206E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614662 magnetization       0.0675058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01313025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16423277
  PAW double counting   =     84730.65663107   -92165.10672756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16778047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366750 eV

  energy without entropy =    -1003.97366750  energy(sigma->0) =    -1003.97366750


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4528
    SETDIJ:  cpu time      1.7716: real time      1.7758
    TRIAL :  cpu time      1.9933: real time      1.9983
    CORREC:  cpu time      3.2300: real time      3.2379
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6072: real time      7.6262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5827314E-06  (-0.4290010E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614612 magnetization       0.0675058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01331814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16416954
  PAW double counting   =     84730.68094916   -92165.13017672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16839885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366809 eV

  energy without entropy =    -1003.97366809  energy(sigma->0) =    -1003.97366809


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.5099: real time      0.5111
    SETDIJ:  cpu time      1.7815: real time      1.7857
    TRIAL :  cpu time      2.0177: real time      2.0227
    CORREC:  cpu time      3.2266: real time      3.2344
    CHARGE:  cpu time      0.1895: real time      0.1899
    --------------------------------------------
      LOOP:  cpu time      7.7262: real time      7.7452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4209578E-06  (-0.4695448E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614376 magnetization       0.0675038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01509834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16418738
  PAW double counting   =     84730.70291805   -92165.15232989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16645264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366851 eV

  energy without entropy =    -1003.97366851  energy(sigma->0) =    -1003.97366851


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4732: real time      0.4743
    SETDIJ:  cpu time      1.8393: real time      1.8437
    TRIAL :  cpu time      2.0204: real time      2.0254
    CORREC:  cpu time      3.2099: real time      3.2178
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.7026: real time      7.7214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4969770E-06  (-0.3653746E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614408 magnetization       0.0675048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01405444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16407682
  PAW double counting   =     84730.72356591   -92165.17148412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16888012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366901 eV

  energy without entropy =    -1003.97366901  energy(sigma->0) =    -1003.97366901


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.7903: real time      1.7946
    TRIAL :  cpu time      2.0409: real time      2.0459
    CORREC:  cpu time      3.2389: real time      3.2468
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6824: real time      7.7016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2993038E-06  (-0.4738554E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614141 magnetization       0.0675028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01667491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16414334
  PAW double counting   =     84730.74181603   -92165.19054105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16551965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366930 eV

  energy without entropy =    -1003.97366930  energy(sigma->0) =    -1003.97366930


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4530
    SETDIJ:  cpu time      1.7757: real time      1.7799
    TRIAL :  cpu time      2.0143: real time      2.0192
    CORREC:  cpu time      3.1889: real time      3.1967
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5909: real time      7.6094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137408E-06  (-0.3774737E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1614190 magnetization       0.0675043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01518962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16401318
  PAW double counting   =     84730.76185066   -92165.20880143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16864954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97366982 eV

  energy without entropy =    -1003.97366982  energy(sigma->0) =    -1003.97366982


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.5010: real time      0.5022
    SETDIJ:  cpu time      1.7707: real time      1.7749
    TRIAL :  cpu time      2.0021: real time      2.0071
    CORREC:  cpu time      3.1649: real time      3.1726
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.5995: real time      7.6181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3346213E-06  (-0.5211002E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1613878 magnetization       0.0675020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01820444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16409552
  PAW double counting   =     84730.78098069   -92165.22890258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16474628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367015 eV

  energy without entropy =    -1003.97367015  energy(sigma->0) =    -1003.97367015


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.7723: real time      1.7765
    TRIAL :  cpu time      2.0202: real time      2.0252
    CORREC:  cpu time      3.1943: real time      3.2021
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6005: real time      7.6192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6082264E-06  (-0.3655051E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1613956 magnetization       0.0675034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01636100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16393836
  PAW double counting   =     84730.80316397   -92165.24897095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16854808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367076 eV

  energy without entropy =    -1003.97367076  energy(sigma->0) =    -1003.97367076


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8000: real time      1.8043
    TRIAL :  cpu time      2.1185: real time      2.1238
    CORREC:  cpu time      3.1886: real time      3.1963
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.7285: real time      7.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3208406E-06  (-0.5619837E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1613618 magnetization       0.0675012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01968114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16403939
  PAW double counting   =     84730.82144553   -92165.26844024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16414157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367108 eV

  energy without entropy =    -1003.97367108  energy(sigma->0) =    -1003.97367108


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.7731: real time      1.7773
    TRIAL :  cpu time      2.0125: real time      2.0175
    CORREC:  cpu time      3.2666: real time      3.2745
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      7.6816: real time      7.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6832561E-06  (-0.1723762E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1613167 magnetization       0.0674996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.01773273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16386727
  PAW double counting   =     84730.84546966   -92165.29019421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16818868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367177 eV

  energy without entropy =    -1003.97367177  energy(sigma->0) =    -1003.97367177


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4696
    SETDIJ:  cpu time      1.7684: real time      1.7725
    TRIAL :  cpu time      2.0251: real time      2.0301
    CORREC:  cpu time      3.2178: real time      3.2257
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6422: real time      7.6611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348359E-05  (-0.3475867E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1613087 magnetization       0.0674993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.02300611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16381283
  PAW double counting   =     84730.94311249   -92165.38666269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16403756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367411 eV

  energy without entropy =    -1003.97367411  energy(sigma->0) =    -1003.97367411


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.7930: real time      1.7972
    TRIAL :  cpu time      2.0290: real time      2.0340
    CORREC:  cpu time      3.1815: real time      3.1893
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.6314: real time      7.6501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3415917E-06  (-0.1230152E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1612436 magnetization       0.0674943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.02344736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16380132
  PAW double counting   =     84730.95165929   -92165.39495537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16383926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367446 eV

  energy without entropy =    -1003.97367446  energy(sigma->0) =    -1003.97367446


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8301: real time      1.8344
    TRIAL :  cpu time      2.1118: real time      2.1171
    CORREC:  cpu time      3.2018: real time      3.2096
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7567: real time      7.7757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548979E-05  (-0.3052818E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1610669 magnetization       0.0674796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.02740324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16372715
  PAW double counting   =     84731.03001332   -92165.47141887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16170130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367600 eV

  energy without entropy =    -1003.97367600  energy(sigma->0) =    -1003.97367600


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.7990: real time      1.8032
    TRIAL :  cpu time      1.9923: real time      1.9972
    CORREC:  cpu time      3.2438: real time      3.2517
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.6701: real time      7.6889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3013105E-05  (-0.1105494E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1609858 magnetization       0.0674723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03316179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16342231
  PAW double counting   =     84731.21076004   -92165.64560316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16220335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97367902 eV

  energy without entropy =    -1003.97367902  energy(sigma->0) =    -1003.97367902


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.7649: real time      1.7691
    TRIAL :  cpu time      1.9953: real time      2.0003
    CORREC:  cpu time      3.2441: real time      3.2537
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6237: real time      7.6442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071690E-05  (-0.1923264E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1609730 magnetization       0.0674709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03466039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16327059
  PAW double counting   =     84731.27779269   -92165.70923038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16395953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368009 eV

  energy without entropy =    -1003.97368009  energy(sigma->0) =    -1003.97368009


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4531
    SETDIJ:  cpu time      1.7675: real time      1.7720
    TRIAL :  cpu time      1.9965: real time      2.0019
    CORREC:  cpu time      3.2000: real time      3.2084
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.5761: real time      7.5963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761655E-06  (-0.3807168E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1609327 magnetization       0.0674637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03688090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16333004
  PAW double counting   =     84731.29072026   -92165.72205087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16190573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368027 eV

  energy without entropy =    -1003.97368027  energy(sigma->0) =    -1003.97368027


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4553
    SETDIJ:  cpu time      1.7679: real time      1.7724
    TRIAL :  cpu time      2.0338: real time      2.0393
    CORREC:  cpu time      3.1722: real time      3.1805
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.5864: real time      7.6066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4998001E-06  (-0.2560095E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1609099 magnetization       0.0674593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04229272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16353202
  PAW double counting   =     84731.31456821   -92165.74495677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15763843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368077 eV

  energy without entropy =    -1003.97368077  energy(sigma->0) =    -1003.97368077


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4585
    SETDIJ:  cpu time      1.7691: real time      1.7737
    TRIAL :  cpu time      1.9984: real time      2.0038
    CORREC:  cpu time     12.9770: real time     13.0112
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time     17.3629: real time     17.4087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2570741E-06  (-0.2872320E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1608500 magnetization       0.0674454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.03992025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16346034
  PAW double counting   =     84731.31054534   -92165.73903053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.16184286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368102 eV

  energy without entropy =    -1003.97368102  energy(sigma->0) =    -1003.97368102


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      1.8093: real time      1.8139
    TRIAL :  cpu time      2.0071: real time      2.0126
    CORREC:  cpu time      3.1837: real time      3.1920
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.6194: real time      7.6396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4022877E-06  (-0.1373272E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1608466 magnetization       0.0674454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04695719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16388462
  PAW double counting   =     84731.30818852   -92165.73378221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15812130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368062 eV

  energy without entropy =    -1003.97368062  energy(sigma->0) =    -1003.97368062


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.5255: real time      0.5269
    SETDIJ:  cpu time      1.7556: real time      1.7599
    TRIAL :  cpu time      1.9930: real time      1.9984
    CORREC:  cpu time      3.2092: real time      3.2179
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6426: real time      7.6633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375520E-05  (-0.2231691E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1608431 magnetization       0.0674454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04728898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16389608
  PAW double counting   =     84731.30798203   -92165.73339040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15798765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368200 eV

  energy without entropy =    -1003.97368200  energy(sigma->0) =    -1003.97368200


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.7933: real time      1.7979
    TRIAL :  cpu time      2.0234: real time      2.0290
    CORREC:  cpu time      3.2146: real time      3.2230
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6434: real time      7.6638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2229935E-06  (-0.1520826E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1608347 magnetization       0.0674449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04806364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16392746
  PAW double counting   =     84731.30960464   -92165.73492586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15733176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368222 eV

  energy without entropy =    -1003.97368222  energy(sigma->0) =    -1003.97368222


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4569
    SETDIJ:  cpu time      1.8130: real time      1.8177
    TRIAL :  cpu time      2.0180: real time      2.0236
    CORREC:  cpu time     12.7796: real time     12.8132
    CHARGE:  cpu time      0.1596: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time     17.2270: real time     17.2728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1564331E-06  (-0.1331792E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606961 magnetization       0.0674286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.04910878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16397186
  PAW double counting   =     84731.31220605   -92165.73718812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15667031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368237 eV

  energy without entropy =    -1003.97368237  energy(sigma->0) =    -1003.97368237


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4540
    SETDIJ:  cpu time      1.7668: real time      1.7713
    TRIAL :  cpu time      2.0106: real time      2.0160
    CORREC:  cpu time      3.2268: real time      3.2353
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.6185: real time      7.6387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3189780E-07  (-0.1769325E-05)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606958 magnetization       0.0674263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05775654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16437132
  PAW double counting   =     84731.34399665   -92165.76217151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15522926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368241 eV

  energy without entropy =    -1003.97368241  energy(sigma->0) =    -1003.97368241


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.5248: real time      0.5262
    SETDIJ:  cpu time      1.8164: real time      1.8210
    TRIAL :  cpu time      2.0217: real time      2.0272
    CORREC:  cpu time      3.2468: real time      3.2555
    CHARGE:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.7846: real time      7.8057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731445E-05  (-0.5709471E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606910 magnetization       0.0674233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05872818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16439940
  PAW double counting   =     84731.34551131   -92165.76393312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15404049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368414 eV

  energy without entropy =    -1003.97368414  energy(sigma->0) =    -1003.97368414


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4739: real time      0.4752
    SETDIJ:  cpu time      1.7999: real time      1.8043
    TRIAL :  cpu time      2.0189: real time      2.0244
    CORREC:  cpu time      3.2507: real time      3.2594
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.7039: real time      7.7246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5302863E-06  (-0.1659332E-06)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606803 magnetization       0.0674209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05965758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16442709
  PAW double counting   =     84731.34811968   -92165.76661225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15306854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368467 eV

  energy without entropy =    -1003.97368467  energy(sigma->0) =    -1003.97368467


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4544
    SETDIJ:  cpu time      1.7708: real time      1.7753
    TRIAL :  cpu time      2.0724: real time      2.0780
    CORREC:  cpu time      3.2683: real time      3.2769
    CHARGE:  cpu time      0.1583: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7238: real time      7.7447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330627E-06  (-0.4263615E-07)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606710 magnetization       0.0674192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05958499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16442248
  PAW double counting   =     84731.34973923   -92165.76776259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15360587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368480 eV

  energy without entropy =    -1003.97368480  energy(sigma->0) =    -1003.97368480


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.7839: real time      1.7885
    TRIAL :  cpu time      2.0010: real time      2.0064
    CORREC:  cpu time      3.3057: real time      3.3144
    EDDIAG:  cpu time      0.5392: real time      0.5408
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      8.2484: real time      8.2702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350418E-07  (-0.3150024E-07)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606604 magnetization       0.0674171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1000.37159870
  Ewald energy   TEWEN  =     -3208.15533337
  -Hartree energ DENC   =    -66429.05960361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16442223
  PAW double counting   =     84731.35133013   -92165.76895933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.15398117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97368481 eV

  energy without entropy =    -1003.97368481  energy(sigma->0) =    -1003.97368481


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


  average scaling for gradient   0.1588


 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 -87.0981       2 -54.8815       3 -51.8440       4 -55.1184       5 -55.0856
       6 -51.3743       7 -50.5879       8 -52.1031       9 -50.3348      10-103.9375
      11-105.1508      12-103.9107      13-104.9012      14-105.4108      15-103.9607
      16-105.3243      17-106.3084      18-105.7439      19-105.5572      20-105.5122
      21-105.5880      22-104.7614      23-105.5521      24 -85.5203      25 -85.5070
      26 -86.2515      27 -85.3997      28 -85.4006      29 -85.6518      30 -85.2373
      31 -83.8572      32 -87.1739      33 -85.5582      34 -84.4921      35 -85.3264
      36 -85.5733      37 -86.2986      38-126.0828      39-124.3683      40-125.8473
      41-126.6202      42-127.6801      43-125.5025      44-125.4611      45-125.0126
      46-122.4527      47-123.4047      48-127.2483      49-125.3804      50-125.7139
      51-125.5016      52-125.3543      53-124.9306      54-124.2613      55-123.0775
      56-123.3680      57-122.9951      58-125.5242      59-126.4203      60-126.9227
      61-125.4241      62-125.4353      63-125.3612      64-124.3394      65-125.4472
      66-125.0177      67-125.2211      68-125.5713      69-122.5171      70-125.4787
      71-127.5693      72-122.7557      73-126.2607      74-123.6775      75-123.6038
      76-125.1573      77-127.5886      78-126.8407      79-126.7647      80-122.8752
      81-126.9617      82-124.3895      83-122.5570      84-125.9414      85-123.6876
      86-125.4748      87-125.8326      88-125.4254      89-125.5596      90-124.0283
      91-125.5115      92-123.7393      93-123.5138      94-126.8750      95-127.0076
      96-125.5915      97-125.4509      98-124.1267      99-124.9351     100-126.1042
     101-125.2503     102-126.8753     103-126.8425     104-127.1368     105-122.3429
     106-123.9069     107-125.7265     108-124.7710     109-123.2827
 
 
 
 E-fermi :   0.4845     XC(G=0):  -6.6553     alpha+bet : -6.1459

 Fermi energy:         0.4844512752

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0779      1.00000
      2    -141.0419      1.00000
      3    -140.8383      1.00000
      4    -138.0368      1.00000
      5    -137.7671      1.00000
      6    -137.3066      1.00000
      7    -136.5126      1.00000
      8    -136.2624      1.00000
      9    -114.5013      1.00000
     10    -107.1355      1.00000
     11    -106.5680      1.00000
     12    -106.4088      1.00000
     13    -106.3799      1.00000
     14    -106.3771      1.00000
     15    -106.3381      1.00000
     16    -106.2345      1.00000
     17    -106.1472      1.00000
     18    -105.9735      1.00000
     19    -105.7254      1.00000
     20    -105.5834      1.00000
     21    -104.7848      1.00000
     22    -104.7610      1.00000
     23    -104.7369      1.00000
     24     -95.3230      1.00000
     25     -95.2956      1.00000
     26     -95.2788      1.00000
     27     -95.2774      1.00000
     28     -95.2664      1.00000
     29     -95.2365      1.00000
     30     -95.0877      1.00000
     31     -95.0501      1.00000
     32     -95.0372      1.00000
     33     -92.3297      1.00000
     34     -92.2201      1.00000
     35     -92.2068      1.00000
     36     -92.0623      1.00000
     37     -91.9477      1.00000
     38     -91.9317      1.00000
     39     -91.5540      1.00000
     40     -91.5128      1.00000
     41     -91.4961      1.00000
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    520       9.8051      0.00000
 Fermi energy:         0.4844512752

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0769      1.00000
      2    -141.0419      1.00000
      3    -140.8384      1.00000
      4    -138.0368      1.00000
      5    -137.7671      1.00000
      6    -137.3066      1.00000
      7    -136.5125      1.00000
      8    -136.2624      1.00000
      9    -114.3984      1.00000
     10    -107.1355      1.00000
     11    -106.5679      1.00000
     12    -106.4088      1.00000
     13    -106.3799      1.00000
     14    -106.3771      1.00000
     15    -106.3381      1.00000
     16    -106.2345      1.00000
     17    -106.1472      1.00000
     18    -105.9735      1.00000
     19    -105.7254      1.00000
     20    -105.5833      1.00000
     21    -104.7848      1.00000
     22    -104.7609      1.00000
     23    -104.7369      1.00000
     24     -95.3220      1.00000
     25     -95.2941      1.00000
     26     -95.2788      1.00000
     27     -95.2767      1.00000
     28     -95.2664      1.00000
     29     -95.2365      1.00000
     30     -95.0879      1.00000
     31     -95.0503      1.00000
     32     -95.0373      1.00000
     33     -92.3297      1.00000
     34     -92.2201      1.00000
     35     -92.2068      1.00000
     36     -92.0623      1.00000
     37     -91.9477      1.00000
     38     -91.9317      1.00000
     39     -91.5540      1.00000
     40     -91.5129      1.00000
     41     -91.4960      1.00000
     42     -90.7543      1.00000
     43     -90.7277      1.00000
     44     -90.6977      1.00000
     45     -90.4887      1.00000
     46     -90.4747      1.00000
     47     -90.4647      1.00000
     48     -70.3233      1.00000
     49     -70.2990      1.00000
     50     -70.2307      1.00000
     51     -66.9012      1.00000
     52     -66.8591      1.00000
     53     -66.8292      1.00000
     54     -66.3197      1.00000
     55     -66.3064      1.00000
     56     -66.2634      1.00000
     57     -66.1723      1.00000
     58     -66.1551      1.00000
     59     -66.1413      1.00000
     60     -66.1277      1.00000
     61     -66.1237      1.00000
     62     -66.1133      1.00000
     63     -66.1121      1.00000
     64     -66.0861      1.00000
     65     -66.0725      1.00000
     66     -66.0657      1.00000
     67     -66.0613      1.00000
     68     -66.0164      1.00000
     69     -65.9845      1.00000
     70     -65.9761      1.00000
     71     -65.9286      1.00000
     72     -65.9266      1.00000
     73     -65.8736      1.00000
     74     -65.8264      1.00000
     75     -65.7379      1.00000
     76     -65.7163      1.00000
     77     -65.6480      1.00000
     78     -65.4749      1.00000
     79     -65.4562      1.00000
     80     -65.4287      1.00000
     81     -65.3504      1.00000
     82     -65.3192      1.00000
     83     -65.2659      1.00000
     84     -64.5603      1.00000
     85     -64.5239      1.00000
     86     -64.5146      1.00000
     87     -64.5102      1.00000
     88     -64.4943      1.00000
     89     -64.4692      1.00000
     90     -64.4659      1.00000
     91     -64.4489      1.00000
     92     -64.4079      1.00000
     93     -26.5169      1.00000
     94     -25.9299      1.00000
     95     -25.6904      1.00000
     96     -25.2329      1.00000
     97     -25.1434      1.00000
     98     -25.0441      1.00000
     99     -24.9754      1.00000
    100     -24.8701      1.00000
    101     -24.7880      1.00000
    102     -24.7491      1.00000
    103     -24.5718      1.00000
    104     -24.4030      1.00000
    105     -24.3494      1.00000
    106     -24.2288      1.00000
    107     -23.8441      1.00000
    108     -23.7532      1.00000
    109     -23.7367      1.00000
    110     -23.3860      1.00000
    111     -23.2742      1.00000
    112     -23.2061      1.00000
    113     -23.1908      1.00000
    114     -23.1042      1.00000
    115     -23.0383      1.00000
    116     -23.0308      1.00000
    117     -23.0078      1.00000
    118     -22.9958      1.00000
    119     -22.8562      1.00000
    120     -22.8414      1.00000
    121     -22.7479      1.00000
    122     -22.6224      1.00000
    123     -22.5033      1.00000
    124     -22.4169      1.00000
    125     -22.3527      1.00000
    126     -22.3093      1.00000
    127     -22.2412      1.00000
    128     -22.2155      1.00000
    129     -22.1869      1.00000
    130     -22.1322      1.00000
    131     -22.1190      1.00000
    132     -22.0752      1.00000
    133     -22.0509      1.00000
    134     -21.9966      1.00000
    135     -21.9847      1.00000
    136     -21.9647      1.00000
    137     -21.9519      1.00000
    138     -21.8720      1.00000
    139     -21.7819      1.00000
    140     -21.7678      1.00000
    141     -21.4958      1.00000
    142     -21.3741      1.00000
    143     -21.2098      1.00000
    144     -21.0400      1.00000
    145     -20.9129      1.00000
    146     -20.8442      1.00000
    147     -20.7741      1.00000
    148     -20.7441      1.00000
    149     -20.7011      1.00000
    150     -20.3706      1.00000
    151     -20.0621      1.00000
    152     -20.0166      1.00000
    153     -19.9943      1.00000
    154     -19.9166      1.00000
    155     -19.8327      1.00000
    156     -19.7031      1.00000
    157     -19.5756      1.00000
    158     -19.3275      1.00000
    159     -19.2956      1.00000
    160     -18.9869      1.00000
    161     -18.9658      1.00000
    162     -18.8114      1.00000
    163     -18.7216      1.00000
    164     -18.4820      1.00000
    165     -15.0074      1.00000
    166     -14.3841      1.00000
    167     -13.9792      1.00000
    168     -13.7947      1.00000
    169     -13.3340      1.00000
    170     -12.8293      1.00000
    171     -12.7826      1.00000
    172     -12.6205      1.00000
    173     -12.4751      1.00000
    174     -12.3955      1.00000
    175     -12.0823      1.00000
    176     -11.9262      1.00000
    177     -11.5834      1.00000
    178     -11.4908      1.00000
    179     -11.3375      1.00000
    180     -11.2671      1.00000
    181     -10.9844      1.00000
    182     -10.8365      1.00000
    183     -10.6983      1.00000
    184     -10.6355      1.00000
    185     -10.5164      1.00000
    186     -10.4569      1.00000
    187     -10.4276      1.00000
    188     -10.3000      1.00000
    189     -10.1652      1.00000
    190     -10.1311      1.00000
    191      -9.9735      1.00000
    192      -9.8874      1.00000
    193      -9.8207      1.00000
    194      -9.7254      1.00000
    195      -9.6110      1.00000
    196      -9.5660      1.00000
    197      -9.4268      1.00000
    198      -9.3174      1.00000
    199      -9.2785      1.00000
    200      -9.1790      1.00000
    201      -9.0961      1.00000
    202      -9.0601      1.00000
    203      -8.9930      1.00000
    204      -8.9499      1.00000
    205      -8.8968      1.00000
    206      -8.8637      1.00000
    207      -8.8288      1.00000
    208      -8.7618      1.00000
    209      -8.7496      1.00000
    210      -8.6566      1.00000
    211      -8.6366      1.00000
    212      -8.5885      1.00000
    213      -8.4746      1.00000
    214      -8.4706      1.00000
    215      -8.4452      1.00000
    216      -8.2658      1.00000
    217      -8.1860      1.00000
    218      -8.0423      1.00000
    219      -7.9954      1.00000
    220      -7.9630      1.00000
    221      -7.8982      1.00000
    222      -7.8536      1.00000
    223      -7.7632      1.00000
    224      -7.7037      1.00000
    225      -7.6492      1.00000
    226      -7.5956      1.00000
    227      -7.5460      1.00000
    228      -7.5261      1.00000
    229      -7.4734      1.00000
    230      -7.4487      1.00000
    231      -7.3942      1.00000
    232      -7.3732      1.00000
    233      -7.3371      1.00000
    234      -7.2727      1.00000
    235      -7.0946      1.00000
    236      -6.9543      1.00000
    237      -6.9149      1.00000
    238      -6.8544      1.00000
    239      -6.7835      1.00000
    240      -6.7677      1.00000
    241      -6.6898      1.00000
    242      -6.6756      1.00000
    243      -6.6595      1.00000
    244      -6.6000      1.00000
    245      -6.5694      1.00000
    246      -6.5310      1.00000
    247      -6.5243      1.00000
    248      -6.4405      1.00000
    249      -6.4039      1.00000
    250      -6.3652      1.00000
    251      -6.3426      1.00000
    252      -6.3177      1.00000
    253      -6.2545      1.00000
    254      -6.2424      1.00000
    255      -6.2099      1.00000
    256      -6.1812      1.00000
    257      -6.1640      1.00000
    258      -6.1348      1.00000
    259      -6.1044      1.00000
    260      -6.0838      1.00000
    261      -6.0463      1.00000
    262      -6.0375      1.00000
    263      -6.0026      1.00000
    264      -5.9723      1.00000
    265      -5.9070      1.00000
    266      -5.9035      1.00000
    267      -5.8835      1.00000
    268      -5.8736      1.00000
    269      -5.8423      1.00000
    270      -5.8320      1.00000
    271      -5.7968      1.00000
    272      -5.7732      1.00000
    273      -5.7591      1.00000
    274      -5.7277      1.00000
    275      -5.6787      1.00000
    276      -5.6441      1.00000
    277      -5.6036      1.00000
    278      -5.5872      1.00000
    279      -5.5737      1.00000
    280      -5.5582      1.00000
    281      -5.5367      1.00000
    282      -5.5290      1.00000
    283      -5.4844      1.00000
    284      -5.4502      1.00000
    285      -5.4374      1.00000
    286      -5.3801      1.00000
    287      -5.3739      1.00000
    288      -5.3566      1.00000
    289      -5.3295      1.00000
    290      -5.3082      1.00000
    291      -5.2887      1.00000
    292      -5.2611      1.00000
    293      -5.2432      1.00000
    294      -5.2262      1.00000
    295      -5.2108      1.00000
    296      -5.1915      1.00000
    297      -5.0979      1.00000
    298      -5.0450      1.00000
    299      -5.0372      1.00000
    300      -5.0067      1.00000
    301      -4.9628      1.00000
    302      -4.8499      1.00000
    303      -4.8134      1.00000
    304      -4.7633      1.00000
    305      -4.7566      1.00000
    306      -4.7150      1.00000
    307      -4.6669      1.00000
    308      -4.5852      1.00000
    309      -4.5629      1.00000
    310      -4.5258      1.00000
    311      -4.4760      1.00000
    312      -4.4622      1.00000
    313      -4.4455      1.00000
    314      -4.4077      1.00000
    315      -4.3866      1.00000
    316      -4.3795      1.00000
    317      -4.3390      1.00000
    318      -4.3304      1.00000
    319      -4.3127      1.00000
    320      -4.2414      1.00000
    321      -4.2144      1.00000
    322      -4.1756      1.00000
    323      -4.1561      1.00000
    324      -4.1198      1.00000
    325      -4.0923      1.00000
    326      -4.0714      1.00000
    327      -4.0331      1.00000
    328      -3.9886      1.00000
    329      -3.9689      1.00000
    330      -3.9587      1.00000
    331      -3.9182      1.00000
    332      -3.9138      1.00000
    333      -3.8873      1.00000
    334      -3.8735      1.00000
    335      -3.8435      1.00000
    336      -3.8135      1.00000
    337      -3.8029      1.00000
    338      -3.7770      1.00000
    339      -3.7293      1.00000
    340      -3.7186      1.00000
    341      -3.6988      1.00000
    342      -3.6560      1.00000
    343      -3.6327      1.00000
    344      -3.6072      1.00000
    345      -3.5407      1.00000
    346      -3.5055      1.00000
    347      -3.4430      1.00000
    348      -3.4168      1.00000
    349      -3.3449      1.00000
    350      -3.2612      1.00000
    351      -3.2057      1.00000
    352      -3.1852      1.00000
    353      -3.1631      1.00000
    354      -3.1197      1.00000
    355      -3.1016      1.00000
    356      -3.0561      1.00000
    357      -3.0350      1.00000
    358      -2.9542      1.00000
    359      -2.8833      1.00000
    360      -2.8661      1.00000
    361      -2.7974      1.00000
    362      -2.7509      1.00000
    363      -2.7104      1.00000
    364      -2.6055      1.00000
    365      -2.5644      1.00000
    366      -2.5399      1.00000
    367      -2.4880      1.00000
    368      -2.4712      1.00000
    369      -2.4304      1.00000
    370      -2.3927      1.00000
    371      -2.2441      1.00000
    372      -2.1997      1.00000
    373      -2.1684      1.00000
    374      -2.0061      1.00000
    375      -1.8560      1.00000
    376      -1.7767      1.00000
    377      -1.6650      1.00000
    378      -1.4749      1.00000
    379      -1.3691      1.00000
    380      -1.1206      1.00000
    381      -0.8593      1.00000
    382      -0.8442      1.00000
    383      -0.8153      1.00000
    384      -0.6201      1.00000
    385      -0.4367      1.00000
    386       1.7363      0.00000
    387       3.4040      0.00000
    388       4.0345      0.00000
    389       4.2215      0.00000
    390       4.3191      0.00000
    391       4.5526      0.00000
    392       4.7182      0.00000
    393       4.7857      0.00000
    394       4.9639      0.00000
    395       5.1199      0.00000
    396       5.1815      0.00000
    397       5.3133      0.00000
    398       5.3199      0.00000
    399       5.3836      0.00000
    400       5.4168      0.00000
    401       5.4926      0.00000
    402       5.5613      0.00000
    403       5.5804      0.00000
    404       5.6696      0.00000
    405       5.6964      0.00000
    406       5.7183      0.00000
    407       5.7573      0.00000
    408       5.8613      0.00000
    409       5.9414      0.00000
    410       5.9752      0.00000
    411       6.0546      0.00000
    412       6.0788      0.00000
    413       6.1450      0.00000
    414       6.1458      0.00000
    415       6.1590      0.00000
    416       6.1950      0.00000
    417       6.2209      0.00000
    418       6.3090      0.00000
    419       6.3960      0.00000
    420       6.4348      0.00000
    421       6.4572      0.00000
    422       6.5101      0.00000
    423       6.5527      0.00000
    424       6.5808      0.00000
    425       6.5987      0.00000
    426       6.6965      0.00000
    427       6.7676      0.00000
    428       6.8193      0.00000
    429       6.8885      0.00000
    430       6.9168      0.00000
    431       6.9222      0.00000
    432       6.9750      0.00000
    433       6.9802      0.00000
    434       7.0396      0.00000
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    448       7.4972      0.00000
    449       7.5053      0.00000
    450       7.5532      0.00000
    451       7.5723      0.00000
    452       7.6069      0.00000
    453       7.6104      0.00000
    454       7.6588      0.00000
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    459       7.7961      0.00000
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    479       8.3493      0.00000
    480       8.3986      0.00000
    481       8.4268      0.00000
    482       8.4690      0.00000
    483       8.4907      0.00000
    484       8.5029      0.00000
    485       8.5482      0.00000
    486       8.5653      0.00000
    487       8.6779      0.00000
    488       8.6787      0.00000
    489       8.6901      0.00000
    490       8.7308      0.00000
    491       8.7911      0.00000
    492       8.8002      0.00000
    493       8.8260      0.00000
    494       8.8669      0.00000
    495       8.9070      0.00000
    496       8.9134      0.00000
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    499       9.0269      0.00000
    500       9.0645      0.00000
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    502       9.1366      0.00000
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    504       9.1897      0.00000
    505       9.2208      0.00000
    506       9.2628      0.00000
    507       9.2997      0.00000
    508       9.3393      0.00000
    509       9.4017      0.00000
    510       9.4239      0.00000
    511       9.4313      0.00000
    512       9.5048      0.00000
    513       9.5168      0.00000
    514       9.5777      0.00000
    515       9.6034      0.00000
    516       9.6426      0.00000
    517       9.6729      0.00000
    518       9.6969      0.00000
    519       9.7549      0.00000
    520       9.8145      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
-79.890  16.168 -16.362   0.022   0.042  -0.053   0.019   0.036
 16.168   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.362  -6.568  15.452   0.000   0.000  -0.002   0.003   0.004
  0.022   0.001   0.000 -73.635  -0.005  -0.029 -64.194  -0.002
  0.042   0.002   0.000  -0.005 -73.570   0.003  -0.002 -64.137
 -0.053   0.000  -0.002  -0.029   0.003 -73.608  -0.028  -0.001
  0.019   0.003   0.003 -64.194  -0.002  -0.028 -56.017  -0.000
  0.036   0.004   0.004  -0.002 -64.137  -0.001  -0.000 -55.968
 -0.046  -0.002  -0.004  -0.028  -0.001 -64.168  -0.025  -0.003
 -0.007  -0.012   0.028   8.337  -0.019   0.003   4.809  -0.023
 -0.010  -0.020   0.046  -0.019   8.357   0.029  -0.023   4.822
  0.001   0.021  -0.041   0.003   0.029   8.330   0.011   0.037
 -0.036  -0.004  -0.014  -0.036   0.004   0.011  -0.033   0.002
 -0.002   0.010   0.005   0.025   0.009   0.004   0.024   0.010
  0.032  -0.005   0.008  -0.009   0.032   0.024  -0.008   0.030
 -0.003  -0.016  -0.013   0.004  -0.030   0.020   0.002  -0.030
  0.017   0.003   0.010  -0.014  -0.003  -0.036  -0.012  -0.001
  0.003  -0.002   0.069   0.018  -0.011   0.005   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.002  -0.011  -0.008   0.002
 -0.028   0.004  -0.002   0.006  -0.018  -0.016   0.004  -0.013
 -0.044   0.002   0.105  -0.011   0.007   0.004  -0.008   0.006
  0.003   0.001  -0.044   0.013   0.008   0.017   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.008  -0.013   0.013  -0.012  -0.015
  0.022  -0.002   0.004   0.001  -0.006   0.002   0.002  -0.010
  0.072   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.016   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.005   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.005   0.016   0.011  -0.007   0.013
  0.000   0.007   0.007   0.005  -0.001   0.018   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.000   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.031   0.000  -0.015  -0.030   0.001
 pseudopotential strength for first ion, spin component:           2
-79.861  16.136 -16.368   0.034   0.065  -0.076   0.030   0.058
 16.136   3.743  -6.510  -0.004  -0.009   0.011  -0.004  -0.009
-16.368  -6.510  15.813   0.027   0.043  -0.049   0.015   0.026
  0.034  -0.004   0.027 -73.541  -0.004  -0.013 -64.121   0.002
  0.065  -0.009   0.043  -0.004 -73.504   0.006   0.002 -64.084
 -0.076   0.011  -0.049  -0.013   0.006 -73.533  -0.018  -0.005
  0.030  -0.004   0.015 -64.121   0.002  -0.018 -55.958   0.005
  0.058  -0.009   0.026   0.002 -64.084  -0.005   0.005 -55.922
 -0.068   0.011  -0.027  -0.018  -0.005 -64.106  -0.020  -0.011
  0.024  -0.002  -0.026   8.396  -0.054   0.059   4.870  -0.059
  0.044  -0.004  -0.031  -0.054   8.350   0.100  -0.059   4.817
 -0.055   0.003   0.043   0.059   0.100   8.317   0.066   0.110
 -0.019  -0.030   0.038  -0.043  -0.009   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.033   0.020  -0.009   0.026   0.016
  0.020   0.003  -0.007  -0.007   0.036   0.021  -0.006   0.030
 -0.003  -0.050   0.058  -0.009  -0.052   0.047  -0.008  -0.042
  0.008   0.020  -0.025  -0.007   0.007  -0.045  -0.004   0.006
 -0.035   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.068  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.029  -0.015   0.006  -0.028
 -0.079   0.026   0.125   0.009   0.045  -0.039   0.006   0.039
  0.027  -0.010  -0.050   0.006  -0.006   0.036   0.008  -0.004
  0.088   0.043  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.052  -0.011  -0.056
 -0.060  -0.028   0.019  -0.017   0.006  -0.047  -0.015   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.013  -0.027  -0.030   0.028  -0.019  -0.022
 -0.000   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.030  -0.001   0.014
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.004   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.041   0.069  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.002  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.043   0.047  -0.011  -0.044
  0.001   0.000   0.000  -0.013   0.002  -0.010  -0.020   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.002   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.212  -0.000   0.031   0.053   0.000  -0.034  -0.057   0.001   0.002   0.003  -0.002   0.177  -0.149  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.031  -0.002   2.338   0.328  -0.409  -0.375  -0.351   0.439   0.012   0.009  -0.011  -0.044   0.046  -0.023  -0.011
  0.001   0.053  -0.002   0.328   2.624  -0.579  -0.351  -0.679   0.620   0.009   0.020  -0.016  -0.001   0.027   0.054  -0.047
 -0.002   0.000   0.003  -0.409  -0.579   2.841   0.439   0.620  -0.914  -0.011  -0.016   0.026   0.057  -0.014   0.044   0.080
 -0.001  -0.034   0.001  -0.375  -0.351   0.439   0.418   0.376  -0.470  -0.011  -0.010   0.012   0.048  -0.050   0.025   0.012
 -0.002  -0.057   0.002  -0.351  -0.679   0.620   0.376   0.742  -0.664  -0.010  -0.020   0.017   0.002  -0.030  -0.059   0.051
  0.002   0.001  -0.003   0.439   0.620  -0.914  -0.470  -0.664   0.996   0.012   0.017  -0.026  -0.063   0.016  -0.047  -0.088
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.044  -0.001   0.057   0.048   0.002  -0.063  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.149   0.000   0.046   0.027  -0.014  -0.050  -0.030   0.016   0.001   0.001  -0.001   0.026   1.979  -0.006   0.041
 -0.000  -0.025   0.000  -0.023   0.054   0.044   0.025  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.011  -0.047   0.080   0.012   0.051  -0.088  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.920
 -0.000  -0.111   0.000  -0.003   0.007  -0.060   0.003  -0.008   0.066   0.001   0.000  -0.002   0.023  -0.015  -0.007   0.039
  0.001  -0.025  -0.000   0.026   0.025  -0.040  -0.029  -0.028   0.043   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.021  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.029  -0.056   0.064   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.016   0.000  -0.008  -0.017   0.031   0.008   0.019  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.003  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.008  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.026   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.026  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.027  -0.011  -0.006  -0.020   0.012   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.008   0.017  -0.024  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.489  -0.001   0.256   0.369  -0.415  -0.279  -0.402   0.452   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.160
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.129   0.159  -0.181  -0.138  -0.176   0.200   0.004   0.005  -0.005  -0.088   0.075  -0.009  -0.048
  0.001   0.369  -0.001   0.159   0.252  -0.263  -0.176  -0.275   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.126
 -0.001  -0.415   0.001  -0.181  -0.263   0.320   0.200   0.290  -0.350  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.138
 -0.001  -0.279   0.001  -0.138  -0.176   0.200   0.147   0.193  -0.221  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.402   0.001  -0.176  -0.275   0.290   0.193   0.300  -0.320  -0.006  -0.009   0.009   0.055  -0.077  -0.074   0.137
  0.001   0.452  -0.001   0.200   0.290  -0.350  -0.221  -0.320   0.382   0.006   0.009  -0.011  -0.099   0.046  -0.016  -0.150
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.088  -0.051   0.091   0.095   0.055  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.009   0.033
  0.000   0.083  -0.001   0.075   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.009   0.068   0.015   0.010  -0.074  -0.016  -0.000   0.003   0.001  -0.009   0.004  -0.006  -0.008
 -0.001  -0.160   0.001  -0.048  -0.126   0.138   0.052   0.137  -0.150  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.072  -0.001  -0.013   0.035  -0.094   0.014  -0.039   0.102  -0.001   0.001  -0.004  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.002   0.002  -0.003  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.003  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.000  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.006
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.007  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0072: real time      0.0072
    FORNL :  cpu time      0.3041: real time      0.3048
    STRESS:  cpu time      3.0081: real time      3.0159
    FORCOR:  cpu time      0.4809: real time      0.4821
    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  1000.37160  1000.37160  1000.37160
  Ewald    2331.21998  -129.48404 -5410.23670  -153.10754   575.40726 -1679.35905
  Hartree 25121.28385 23004.39037 18303.38568  -209.86550   544.60439 -1636.81238
  E(xc)   -4579.57916 -4579.60871 -4578.61658    -0.57971     0.34555    -0.35895
  Local  -42844.59705-38272.76218-28283.87815   365.09323 -1120.64607  3313.15417
  n-local   444.00578   430.11376   423.17734     8.90010    -5.50588     4.53401
  augment  3755.60739  3756.63239  3758.24089    -0.75857    -0.50981     1.31397
  Kinetic 14772.45352 14788.66715 14793.42782    -9.26105     5.85352    -1.16221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.76591    -1.67967     5.87190     0.42096    -0.45104     1.30955
  in kB       0.53629    -1.17610     4.11148     0.29475    -0.31582     0.91694
  external pressure =        1.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2288.19
      direct lattice vectors                 reciprocal lattice vectors
    13.683331105  0.207379443  0.075846350     0.072458828  0.041119750 -0.000072873
    -6.662180259 11.739494909 -0.119039717    -0.001283828  0.084460864  0.000680279
     0.078090934 -0.112575807 14.124356046    -0.000399917  0.000491025  0.070805813

  length of vectors
    13.685112678 13.498687231 14.125020539     0.083313390  0.084473360  0.070808645


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.235E+03 0.115E+03   0.309E+03 -.238E+03 -.117E+03   -.128E+01 0.201E+01 0.270E+01
   -.110E+02 0.402E+03 0.305E+03   0.406E+01 -.402E+03 -.304E+03   0.692E+01 -.373E+00 -.106E+01
   -.634E+02 -.240E+03 -.184E+03   0.628E+02 0.251E+03 0.185E+03   0.591E+00 -.116E+02 -.199E+01
   -.318E+03 -.153E+03 0.245E+03   0.320E+03 0.156E+03 -.245E+03   -.223E+01 -.371E+01 -.612E+00
   0.169E+03 0.216E+03 -.177E+03   -.166E+03 -.218E+03 0.173E+03   -.351E+01 0.145E+01 0.365E+01
   0.900E+02 -.573E+03 -.342E+03   -.928E+02 0.577E+03 0.343E+03   0.284E+01 -.446E+01 -.185E+01
   -.255E+03 -.136E+03 0.205E+03   0.257E+03 0.137E+03 -.207E+03   -.224E+01 -.164E+01 0.185E+01
   0.528E+01 0.335E+03 0.283E+03   -.151E+02 -.327E+03 -.275E+03   0.993E+01 -.796E+01 -.907E+01
   0.570E+02 0.299E+03 0.187E+03   -.563E+02 -.298E+03 -.185E+03   -.872E+00 -.122E+01 -.219E+01
   -.139E+03 -.233E+03 0.142E+03   0.137E+03 0.226E+03 -.144E+03   0.194E+01 0.623E+01 0.157E+01
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 -----------------------------------------------------------------------------------------------
   0.720E+00 -.849E+01 0.581E+01   -.171E-12 -.259E-12 -.824E-12   -.550E+00 0.873E+01 -.604E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04554      8.03834      9.61491        -0.009367     -0.033352     -0.005710
     -1.36017      5.19790      7.69911         0.001423     -0.042336     -0.197992
     12.09345      2.89018      1.48161         0.022763     -0.066204     -0.108671
      3.10139      7.84158      7.88535         0.072504     -0.217711      0.089012
      3.97442      3.98942      6.24957        -0.015425      0.031042      0.161840
     -1.27875     10.45075     10.87467         0.062440     -0.261507     -0.169403
      8.43292      6.71328      3.12141         0.098070      0.087890      0.012322
      8.33927      1.49408      3.11676         0.078841      0.081849     -0.141208
      8.56409      9.11020     12.77440        -0.192070      0.065320      0.112678
     -3.77223     11.51283     12.67507        -0.079909     -0.232877     -0.079791
      5.52324      8.87218     12.61335        -0.073021      0.039177     -0.097823
      8.48714      9.30261      1.69870        -0.009957     -0.085989     -0.011694
      1.61469      2.84134      1.55878        -0.155940     -0.003037      0.133618
     -1.38708      2.58659     12.56499        -0.074420     -0.091411     -0.027895
      9.82628      4.17157      3.24319         0.002346      0.348555     -0.134081
      5.36549      1.38293      3.00741        -0.007306      0.007508      0.023825
      1.62014      5.11872     10.94115         0.022338     -0.015440      0.086472
      8.59623      1.29757      6.15313        -0.040499      0.042485      0.119245
     -1.33854     10.57087      7.74959        -0.045022     -0.035687      0.063906
      5.45471      6.79901      3.14041         0.110187      0.053700     -0.052582
      1.76910     10.60980     10.93316         0.271818     -0.116536     -0.111409
     -2.77909      7.79072     10.76518        -0.160104      0.008630      0.062855
      8.47749      6.54680      6.33126         0.026704      0.043684      0.015646
     -1.45667      5.01948     10.84702        -1.103240      0.969340      0.046560
      5.49486      1.43459      6.24697         0.352600     -0.251899      1.134002
      5.45890      6.66322      6.39096        -0.094256      0.142949      0.724747
     -2.88544      7.79856      7.58243         0.508076      0.299650      0.319579
      3.82961      4.11746      3.08823         0.143084      0.047857      0.107820
      3.19234      7.80820     11.02044        -0.078359     -0.171441     -0.016622
     10.09046      4.06390      6.38772         0.106834      0.025384      0.320396
      2.95224      0.11319      1.80123        -0.381852     -0.024375      0.399192
      1.66030      5.17005      7.73262        -0.018354      0.123393     -0.294346
      1.81029     10.52503      7.72784        -0.604727     -0.049804     -0.492423
      1.86155      2.63007     12.61687        -0.057830      0.019127     -0.263678
      5.26236      9.31907      1.54785         0.070380      0.145122      0.447190
      4.20779     11.71034     12.35832         0.472390      0.057338      0.123011
     10.72847      0.27609      1.38455        -0.099283     -0.122980     -0.014020
     11.96691      1.13345      1.43790         0.147454      0.149368      0.010700
     -1.31297      8.76319     10.75689         0.086711      0.145498      0.007478
     -0.05508      5.29768     11.33638         0.498972      0.024026      0.129120
     -1.87496      6.62724      7.15732        -0.010994     -0.010218     -0.016667
      2.22310      6.55451      7.32548         0.002720      0.001888      0.027814
      6.93677      1.65913      6.70968        -0.281610     -0.031288     -0.123904
      5.01271     10.47393     12.06650        -0.073164      0.022362      0.017393
      6.69538      9.71823      1.69098        -0.041904      0.005893     -0.001386
     -5.18271     10.52726     12.63335         0.112369      0.093881      0.005914
      8.48699      3.07097      3.22461        -0.036813     -0.054092      0.001118
      4.87344      5.24762      6.76055        -0.048517     -0.112975     -0.022220
      4.72445      3.00161      2.59801         0.033957     -0.055730     -0.005776
      2.40049      9.02771     11.40721        -0.095052      0.188536      0.010011
      0.35859     10.33621      7.31583         0.526813      0.015052      0.101879
      9.18137      5.08949      7.07554        -0.015602      0.017852     -0.014799
      0.33458      2.52870     12.49346         0.197015     -0.000296      0.003828
      2.12312      1.33796      2.23375         0.135116     -0.145788     -0.054768
      6.96265      6.53751      2.44363        -0.243865     -0.011706     -0.016300
     11.17288      3.29078      2.67545        -0.014696      0.012421      0.079889
     -2.40582     10.90208     11.86489        -0.176806      0.114948      0.179802
     -1.94462      3.66380     11.28304        -0.029930     -0.202807      0.056691
     -2.17226      3.96725      7.03709        -0.050120      0.026301     -0.008634
      4.55413      7.66769      7.16831         0.156245     -0.146002     -0.141343
      4.86878      0.18388      6.83184         0.039109      0.226195     -0.144407
      4.56069      7.77552     11.63117         0.095387      0.015232      0.096718
      4.75807      8.32237      2.57578         0.013603     -0.008901     -0.011491
      4.25933      0.12944      2.60225         0.135986      0.043414      0.065414
     -4.12901      7.64453      6.74873        -0.441133     -0.130117     -0.307231
      2.34204      3.77567     11.70131        -0.063003     -0.094312      0.080829
      2.40885      4.02593      2.60480        -0.178005     -0.031560     -0.091198
      2.90516     11.76807     11.61460        -0.381273     -0.039557     -0.203428
      8.86028      8.25062      2.98929        -0.023348      0.039058      0.015922
      2.47232     11.66623      6.99750         0.054314      0.004930     -0.035812
      2.47975      4.13082      6.93513         0.081332     -0.037722     -0.037206
     -4.09163      8.34754     11.61270         0.268402     -0.111566     -0.242611
      9.50990      0.83579      2.04435        -0.092240      0.088371      0.061457
     -0.06512      2.98552      1.64861         0.158394      0.017821     -0.001922
      0.18574     10.86327     11.39175        -0.068511      0.041941      0.060236
     -2.40116      6.13628     11.24604         0.616786     -0.850555     -0.201093
      0.22246      5.04815      7.20355        -0.054313      0.001951      0.015079
      2.55410      9.20673      7.26331        -0.051515      0.132114     -0.047665
      4.64272      2.64932      6.83430        -0.044908      0.053409     -0.028806
      7.11827      8.49358     12.39909         0.039552     -0.016224     -0.001230
      4.36616     10.63599      1.91979         0.026743     -0.081607     -0.001615
      2.51351      1.36262     12.12498        -0.045954      0.139977      0.047875
      9.50225      5.68630      2.52091         0.137171     -0.255035      0.049875
      6.83007      6.76530      6.99734         0.000885     -0.004832     -0.027826
      6.94921      1.05379      2.47239        -0.025244      0.058707      0.032013
     -2.18549      9.10416      7.25103        -0.106184     -0.178839      0.036660
      2.44979      6.54691     11.38262         0.028807      0.087535     -0.001914
      4.36095      5.49170      2.78725         0.006797     -0.003269     -0.006580
     11.68755      1.20443     12.24769        -0.096625     -0.114854      0.001614
     -4.49673     10.62232      2.05846         0.121365      0.195182     -0.025517
      9.60876      2.64999      6.64779        -0.045934     -0.087500     -0.022872
     11.65584      3.21328     14.15694        -0.012407      0.010664      0.032176
     -1.52616     10.99025      9.37103         0.008885      0.019136     -0.026604
     -1.38490      4.97319      9.27428         0.033761     -0.039848      0.130706
      3.42393      7.79352      9.45408        -0.006037      0.013235     -0.103897
      5.36159      1.50839      4.77353        -0.093253      0.032486     -0.980361
      4.83534      8.93489      0.15364        -0.091740     -0.086648     -0.356066
      3.28920      0.21261      0.33257         0.075208      0.020048     -0.329483
     10.33802      4.38881      4.95712         0.034950      0.048342     -0.248041
      5.31155      6.91174      4.93425        -0.037262      0.058569     -0.569461
     -3.18511      7.58989      9.04257        -0.025437      0.006550     -0.076366
      1.78790      4.88635      9.18620         0.000355     -0.057859      0.269691
      3.75996      3.99993      4.67968         0.005230     -0.006134     -0.116567
      3.74355     11.62112     13.90364        -0.017192     -0.007772     -0.005666
     -4.78188      8.55894      0.06089         0.008004      0.004788      0.125229
      8.64899      0.79591      4.52889         0.032470     -0.009592      0.008921
      2.04521     10.65881      9.20153         0.052329      0.036600      0.489161
      2.25635      2.97915     14.04888         0.040934      0.016244      0.005612
      8.21241      6.34298      4.69548        -0.015396     -0.022734      0.117342
 -----------------------------------------------------------------------------------
    total drift:                                0.170283      0.239625     -0.237873


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.97368481 eV

  energy  without entropy=    -1003.97368481  energy(sigma->0) =    -1003.97368481
 
 d Force =-0.4963806E-01[-0.135E+00, 0.355E-01]  d Energy =-0.5127912E-01 0.164E-02
 d Force =-0.7953801E+01[-0.854E+01,-0.737E+01]  d Ewald  =-0.4336574E+01-0.362E+01


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


    POTLOK:  cpu time      2.3319: real time      2.3380


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


 stress matrix after NEB project (eV)
      0.76591      0.42144      1.30955
      0.42096     -1.67967     -0.45116
      1.30978     -0.45104      5.87190
  FORCES: max atom, RMS     1.469328    0.342001
  FORCE total and by dimension    3.570599    1.134002
  Stress total and by dimension    6.486863    5.871902
 Steepest descent step on ions:
 trial-energy change:    0.051279  1 .order    0.051340   -0.036674    0.139353
  (g-gl).g = 0.367E-01      g.g   = 0.367E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.356E-01   g(Stress)= 0.112E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.20834  (harmonic =   0.20834) maximal distance =0.00234302
 next E    = -1004.028784   (d E  =  -0.00382)


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


    WAVPRE:  cpu time      0.0169: real time      0.0171
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47032.05 KBytes
  max/ min on nodes  :       1795.20       1009.48

    ORTHCH:  cpu time      0.1750: real time      0.1754
    POTLOK:  cpu time      2.2572: real time      2.2629
    EDDIAG:  cpu time      0.5369: real time      0.5384
     LOOP+:  cpu time   1174.3604: real time   1177.4720


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




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


    TRIAL :  cpu time      2.7282: real time      2.7355
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7351: real time      2.7425

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.5739314E-03  (-0.6815890E+00)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606604 magnetization       0.0674171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66413.60026554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32642597
  PAW double counting   =     84731.35365782   -92165.77090344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.68112721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.97311087 eV

  energy without entropy =    -1003.97311087  energy(sigma->0) =    -1003.97311087


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




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


    TRIAL :  cpu time      3.4344: real time      3.4433
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4352: real time      3.4445

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.6512489E-01  (-0.6512485E-01)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606604 magnetization       0.0674171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66413.60026554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32642597
  PAW double counting   =     84731.35365782   -92165.77090344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.74625209
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03823576 eV

  energy without entropy =    -1004.03823576  energy(sigma->0) =    -1004.03823576


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




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


    TRIAL :  cpu time      3.4301: real time      3.4390
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4313: real time      3.4403

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.2265248E-02  (-0.2265248E-02)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606604 magnetization       0.0674171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66413.60026554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32642597
  PAW double counting   =     84731.35365782   -92165.77090344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.74851734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.04050101 eV

  energy without entropy =    -1004.04050101  energy(sigma->0) =    -1004.04050101


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




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


    TRIAL :  cpu time      3.4391: real time      3.4482
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4405: real time      3.4497

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.2574348E-03  (-0.2574338E-03)
 number of electron     770.9999905 magnetization       1.0000000
 augmentation part      164.1606604 magnetization       0.0674171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66413.60026554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32642597
  PAW double counting   =     84731.35365782   -92165.77090344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.74877478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.04075844 eV

  energy without entropy =    -1004.04075844  energy(sigma->0) =    -1004.04075844


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




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


    TRIAL :  cpu time      3.2088: real time      3.2171
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      3.3682: real time      3.3772

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.3701847E-04  (-0.3701775E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1513185 magnetization       0.0659859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66413.60026554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32642597
  PAW double counting   =     84731.35365782   -92165.77090344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21730.74881180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.04079546 eV

  energy without entropy =    -1004.04079546  energy(sigma->0) =    -1004.04079546


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




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


    POTLOK:  cpu time      0.4752: real time      0.4766
    SETDIJ:  cpu time      1.7937: real time      1.7983
    TRIAL :  cpu time      2.0345: real time      2.0400
    CORREC:  cpu time      3.2229: real time      3.2314
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6861: real time      7.7067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2392227E-01  (-0.1509477E-02)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1414689 magnetization       0.0658024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66434.65917428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51249955
  PAW double counting   =     84672.07017039   -92105.54298116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21711.79648921
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01687318 eV

  energy without entropy =    -1004.01687318  energy(sigma->0) =    -1004.01687318


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




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


    POTLOK:  cpu time      0.5228: real time      0.5240
    SETDIJ:  cpu time      1.7668: real time      1.7714
    TRIAL :  cpu time      2.0447: real time      2.0502
    CORREC:  cpu time      3.2656: real time      3.2745
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.7591: real time      7.7800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1523129E-02  (-0.6249215E-02)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1325706 magnetization       0.0652568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66432.43035942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41459656
  PAW double counting   =     84670.78751675   -92103.36188025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21714.82737148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01839631 eV

  energy without entropy =    -1004.01839631  energy(sigma->0) =    -1004.01839631


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




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


    POTLOK:  cpu time      0.4671: real time      0.4682
    SETDIJ:  cpu time      1.7845: real time      1.7891
    TRIAL :  cpu time      2.0071: real time      2.0126
    CORREC:  cpu time      3.2567: real time      3.2652
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.6754: real time      7.6959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6343888E-02  (-0.7388342E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1304065 magnetization       0.0660222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.01406175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87723301
  PAW double counting   =     84685.56399209   -92118.85336080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.99764427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02474020 eV

  energy without entropy =    -1004.02474020  energy(sigma->0) =    -1004.02474020


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




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


    POTLOK:  cpu time      0.4562: real time      0.4575
    SETDIJ:  cpu time      1.7942: real time      1.7987
    TRIAL :  cpu time      2.0301: real time      2.0356
    CORREC:  cpu time      3.1634: real time      3.1717
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6036: real time      7.6239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112248E-03  (-0.7609591E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1169047 magnetization       0.0669396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.23606660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86993832
  PAW double counting   =     84688.04948034   -92121.66418026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44372476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02545143 eV

  energy without entropy =    -1004.02545143  energy(sigma->0) =    -1004.02545143


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




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


    POTLOK:  cpu time      0.5114: real time      0.5128
    SETDIJ:  cpu time      1.8161: real time      1.8206
    TRIAL :  cpu time      2.0029: real time      2.0083
    CORREC:  cpu time      3.1767: real time      3.1854
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.6685: real time      7.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7485894E-03  (-0.8104081E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1125557 magnetization       0.0669678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.34512753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82991647
  PAW double counting   =     84688.50772777   -92121.54436713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.87345111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02620002 eV

  energy without entropy =    -1004.02620002  energy(sigma->0) =    -1004.02620002


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




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


    POTLOK:  cpu time      0.5188: real time      0.5201
    SETDIJ:  cpu time      1.7817: real time      1.7862
    TRIAL :  cpu time      2.0256: real time      2.0310
    CORREC:  cpu time      3.1537: real time      3.1620
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6398: real time      7.6602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8184777E-03  (-0.3619510E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1214463 magnetization       0.0664510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.56587640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84530969
  PAW double counting   =     84689.22120124   -92122.24751517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.67923938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02701849 eV

  energy without entropy =    -1004.02701849  energy(sigma->0) =    -1004.02701849


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




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


    POTLOK:  cpu time      0.4559: real time      0.4573
    SETDIJ:  cpu time      1.7758: real time      1.7803
    TRIAL :  cpu time      2.0232: real time      2.0287
    CORREC:  cpu time      3.2650: real time      3.2736
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6791: real time      7.6997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4063953E-03  (-0.5192668E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1386835 magnetization       0.0656961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.10123177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87175587
  PAW double counting   =     84689.41633297   -92122.90436619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70901730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02742489 eV

  energy without entropy =    -1004.02742489  energy(sigma->0) =    -1004.02742489


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      1.7721: real time      1.7765
    TRIAL :  cpu time      1.9967: real time      2.0021
    CORREC:  cpu time      3.2453: real time      3.2541
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6317: real time      7.6522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5928701E-03  (-0.2735616E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1491069 magnetization       0.0659719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.98074386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87590672
  PAW double counting   =     84688.28812177   -92122.20400250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.40640142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02801776 eV

  energy without entropy =    -1004.02801776  energy(sigma->0) =    -1004.02801776


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




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


    POTLOK:  cpu time      0.5142: real time      0.5154
    SETDIJ:  cpu time      1.8122: real time      1.8169
    TRIAL :  cpu time      2.0184: real time      2.0238
    CORREC:  cpu time      3.1844: real time      3.1927
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6890: real time      7.7096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047275E-03  (-0.1168454E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1513345 magnetization       0.0665462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.07104979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88299379
  PAW double counting   =     84688.08816503   -92122.26459186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.06294119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02832249 eV

  energy without entropy =    -1004.02832249  energy(sigma->0) =    -1004.02832249


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




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


    POTLOK:  cpu time      0.4536: real time      0.4549
    SETDIJ:  cpu time      1.7685: real time      1.7731
    TRIAL :  cpu time      2.0264: real time      2.0318
    CORREC:  cpu time      3.1858: real time      3.1942
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5938: real time      7.6138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9480736E-04  (-0.8683613E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1491911 magnetization       0.0670454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.25715823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88983983
  PAW double counting   =     84688.57569794   -92122.79986094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.83603742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02841729 eV

  energy without entropy =    -1004.02841729  energy(sigma->0) =    -1004.02841729


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




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


    POTLOK:  cpu time      0.4664: real time      0.4677
    SETDIJ:  cpu time      1.7987: real time      1.8032
    TRIAL :  cpu time      2.0235: real time      2.0289
    CORREC:  cpu time      3.2345: real time      3.2433
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6829: real time      7.7034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4702236E-04  (-0.7136873E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1460472 magnetization       0.0672140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.21459730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88596898
  PAW double counting   =     84689.14592314   -92123.19426208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.05059858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02846432 eV

  energy without entropy =    -1004.02846432  energy(sigma->0) =    -1004.02846432


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




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


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.8164: real time      1.8210
    TRIAL :  cpu time      2.0050: real time      2.0105
    CORREC:  cpu time      3.1609: real time      3.1693
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.6097: real time      7.6301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2714706E-04  (-0.3558099E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1463641 magnetization       0.0669379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.09456343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87828896
  PAW double counting   =     84689.75420990   -92123.59355703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37197138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02849146 eV

  energy without entropy =    -1004.02849146  energy(sigma->0) =    -1004.02849146


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




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


    POTLOK:  cpu time      0.4975: real time      0.4989
    SETDIJ:  cpu time      1.8217: real time      1.8264
    TRIAL :  cpu time      1.9923: real time      1.9978
    CORREC:  cpu time      3.1720: real time      3.1861
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6423: real time      7.6684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2887422E-04  (-0.3743532E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1460491 magnetization       0.0665656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.15999642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87932452
  PAW double counting   =     84690.13615361   -92124.02754896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25555461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02852034 eV

  energy without entropy =    -1004.02852034  energy(sigma->0) =    -1004.02852034


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




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8098: real time      1.8141
    TRIAL :  cpu time      2.0007: real time      2.0056
    CORREC:  cpu time      3.1773: real time      3.1851
    CHARGE:  cpu time      0.1580: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6099: real time      7.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3094059E-04  (-0.4841958E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1455138 magnetization       0.0663591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.09768560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87383218
  PAW double counting   =     84690.67396976   -92124.57197616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30579298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02855128 eV

  energy without entropy =    -1004.02855128  energy(sigma->0) =    -1004.02855128


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




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


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.7620: real time      1.7662
    TRIAL :  cpu time      2.0239: real time      2.0289
    CORREC:  cpu time      3.2133: real time      3.2211
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6151: real time      7.6336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4252502E-04  (-0.1954069E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1461228 magnetization       0.0666030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.95101356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86352984
  PAW double counting   =     84691.38675249   -92125.27198340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.45498070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02859380 eV

  energy without entropy =    -1004.02859380  energy(sigma->0) =    -1004.02859380


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




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


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.7824: real time      1.7866
    TRIAL :  cpu time      1.9992: real time      2.0042
    CORREC:  cpu time      3.3034: real time      3.3114
    CHARGE:  cpu time      0.1611: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.7006: real time      7.7196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995378E-04  (-0.3647714E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1471397 magnetization       0.0673319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66424.01284531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86533770
  PAW double counting   =     84691.54033006   -92125.47025976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.35027796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02861376 eV

  energy without entropy =    -1004.02861376  energy(sigma->0) =    -1004.02861376


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




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


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.7722: real time      1.7764
    TRIAL :  cpu time      1.9996: real time      2.0046
    CORREC:  cpu time      3.2531: real time      3.2626
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6582: real time      7.6786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3261017E-04  (-0.3991227E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1479864 magnetization       0.0679743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.98424245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86183267
  PAW double counting   =     84691.85295195   -92125.82419573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33409434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02864637 eV

  energy without entropy =    -1004.02864637  energy(sigma->0) =    -1004.02864637


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




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


    POTLOK:  cpu time      0.4744: real time      0.4756
    SETDIJ:  cpu time      1.7691: real time      1.7736
    TRIAL :  cpu time      1.9964: real time      2.0019
    CORREC:  cpu time      3.1564: real time      3.1648
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.5551: real time      7.5753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3990592E-04  (-0.5692902E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1494634 magnetization       0.0676978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.78175597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85026908
  PAW double counting   =     84692.19210446   -92126.15375811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.53464726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02868627 eV

  energy without entropy =    -1004.02868627  energy(sigma->0) =    -1004.02868627


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




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


    POTLOK:  cpu time      0.4636: real time      0.4649
    SETDIJ:  cpu time      1.7772: real time      1.7817
    TRIAL :  cpu time      2.1263: real time      2.1322
    CORREC:  cpu time      3.2023: real time      3.2106
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.7300: real time      7.7507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5737213E-04  (-0.3056154E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1504742 magnetization       0.0672503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.66241675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84220046
  PAW double counting   =     84692.68280558   -92126.68928981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.60114465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02874364 eV

  energy without entropy =    -1004.02874364  energy(sigma->0) =    -1004.02874364


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




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


    POTLOK:  cpu time      0.4551: real time      0.4564
    SETDIJ:  cpu time      1.8186: real time      1.8231
    TRIAL :  cpu time      2.0107: real time      2.0162
    CORREC:  cpu time      3.2292: real time      3.2379
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6734: real time      7.6942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926101E-04  (-0.8872595E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1507815 magnetization       0.0669546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.68214041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84197769
  PAW double counting   =     84692.95019137   -92127.01212983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.52577325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02877291 eV

  energy without entropy =    -1004.02877291  energy(sigma->0) =    -1004.02877291


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




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


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.7741: real time      1.7786
    TRIAL :  cpu time      2.0248: real time      2.0304
    CORREC:  cpu time      3.2452: real time      3.2538
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      7.6667: real time      7.6871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8392642E-05  (-0.4322506E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1508811 magnetization       0.0668179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.70109956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84325717
  PAW double counting   =     84692.96327910   -92127.04382806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.48949148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02878130 eV

  energy without entropy =    -1004.02878130  energy(sigma->0) =    -1004.02878130


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




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


    POTLOK:  cpu time      0.4538: real time      0.4551
    SETDIJ:  cpu time      1.7944: real time      1.7991
    TRIAL :  cpu time      2.0085: real time      2.0139
    CORREC:  cpu time      3.1566: real time      3.1648
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5729: real time      7.5930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3908382E-05  (-0.4643028E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1510988 magnetization       0.0667369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.69809802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84392192
  PAW double counting   =     84692.89619469   -92126.97849194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.49141338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02878521 eV

  energy without entropy =    -1004.02878521  energy(sigma->0) =    -1004.02878521


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




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


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8117: real time      1.8164
    TRIAL :  cpu time      2.0206: real time      2.0260
    CORREC:  cpu time      3.1939: real time      3.2026
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.6450: real time      7.6657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4626243E-05  (-0.6868459E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1519083 magnetization       0.0667910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.69287739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84506465
  PAW double counting   =     84692.75678059   -92126.84300725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.49385197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02878983 eV

  energy without entropy =    -1004.02878983  energy(sigma->0) =    -1004.02878983


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




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


    POTLOK:  cpu time      0.4543: real time      0.4553
    SETDIJ:  cpu time      1.7950: real time      1.7996
    TRIAL :  cpu time      2.0240: real time      2.0295
    CORREC:  cpu time     13.1347: real time     13.1695
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time     17.5675: real time     17.6143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7247989E-05  (-0.3619091E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1576312 magnetization       0.0676335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.70972128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84794747
  PAW double counting   =     84692.52123996   -92126.63842772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44893704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02879708 eV

  energy without entropy =    -1004.02879708  energy(sigma->0) =    -1004.02879708


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




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


    POTLOK:  cpu time      0.4596: real time      0.4609
    SETDIJ:  cpu time      1.7955: real time      1.8001
    TRIAL :  cpu time      2.0167: real time      2.0222
    CORREC:  cpu time      3.1852: real time      3.1936
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.6194: real time      7.6395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6651538E-04  (-0.3755739E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1573180 magnetization       0.0675277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.77325539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85894965
  PAW double counting   =     84691.45873007   -92125.79928903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.17296740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02873057 eV

  energy without entropy =    -1004.02873057  energy(sigma->0) =    -1004.02873057


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




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


    POTLOK:  cpu time      0.5146: real time      0.5159
    SETDIJ:  cpu time      1.7723: real time      1.7769
    TRIAL :  cpu time      2.0166: real time      2.0221
    CORREC:  cpu time      3.1588: real time      3.1671
    CHARGE:  cpu time      0.1603: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.6235: real time      7.6440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3416394E-04  (-0.2656227E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1570221 magnetization       0.0673433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.67525895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85375932
  PAW double counting   =     84691.49656158   -92125.80476836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29815985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02876473 eV

  energy without entropy =    -1004.02876473  energy(sigma->0) =    -1004.02876473


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.7788: real time      1.7830
    TRIAL :  cpu time      2.0282: real time      2.0333
    CORREC:  cpu time      3.2101: real time      3.2180
    CHARGE:  cpu time      0.1605: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.6322: real time      7.6539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2287065E-04  (-0.1212526E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1569757 magnetization       0.0672238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.56621859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84701775
  PAW double counting   =     84691.63017937   -92125.90933224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.42953542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02878760 eV

  energy without entropy =    -1004.02878760  energy(sigma->0) =    -1004.02878760


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




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


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.7613: real time      1.7655
    TRIAL :  cpu time      2.0347: real time      2.0398
    CORREC:  cpu time      3.1672: real time      3.1749
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.5915: real time      7.6101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867508E-05  (-0.6770575E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1569256 magnetization       0.0671559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.53683403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84370737
  PAW double counting   =     84691.80550148   -92126.08428504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.45598877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02879747 eV

  energy without entropy =    -1004.02879747  energy(sigma->0) =    -1004.02879747


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




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


    POTLOK:  cpu time      0.4603: real time      0.4613
    SETDIJ:  cpu time      1.7597: real time      1.7638
    TRIAL :  cpu time      2.0023: real time      2.0073
    CORREC:  cpu time      3.2464: real time      3.2543
    CHARGE:  cpu time      0.1970: real time      0.1975
    --------------------------------------------
      LOOP:  cpu time      7.6667: real time      7.6854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5547947E-05  (-0.4522902E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567953 magnetization       0.0671266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.52594491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84145607
  PAW double counting   =     84691.96235758   -92126.24348995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46228333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02880302 eV

  energy without entropy =    -1004.02880302  energy(sigma->0) =    -1004.02880302


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




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


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.7752: real time      1.7794
    TRIAL :  cpu time      2.0061: real time      2.0110
    CORREC:  cpu time      3.1858: real time      3.1936
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6004: real time      7.6193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3853260E-05  (-0.3771317E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1565961 magnetization       0.0671287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.51063815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83918614
  PAW double counting   =     84692.09606443   -92126.37428288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47823793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02880687 eV

  energy without entropy =    -1004.02880687  energy(sigma->0) =    -1004.02880687


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




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


    POTLOK:  cpu time      0.4660: real time      0.4672
    SETDIJ:  cpu time      1.7863: real time      1.7905
    TRIAL :  cpu time      2.0378: real time      2.0428
    CORREC:  cpu time      3.2461: real time      3.2540
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.6970: real time      7.7158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3528490E-05  (-0.1672780E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1565948 magnetization       0.0671487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.49073893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83676887
  PAW double counting   =     84692.21842089   -92126.48965241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.50271035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881040 eV

  energy without entropy =    -1004.02881040  energy(sigma->0) =    -1004.02881040


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




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


    POTLOK:  cpu time      0.5161: real time      0.5173
    SETDIJ:  cpu time      1.7663: real time      1.7705
    TRIAL :  cpu time      2.0361: real time      2.0412
    CORREC:  cpu time      3.2071: real time      3.2149
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.6866: real time      7.7054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624154E-05  (-0.1562013E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1565904 magnetization       0.0671769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.49637292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83698240
  PAW double counting   =     84692.22138890   -92126.49418534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.49572659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881202 eV

  energy without entropy =    -1004.02881202  energy(sigma->0) =    -1004.02881202


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.7819: real time      1.7861
    TRIAL :  cpu time      2.0087: real time      2.0137
    CORREC:  cpu time      3.1918: real time      3.1996
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5999: real time      7.6184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485329E-05  (-0.1662933E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1565894 magnetization       0.0672043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.50418780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83727034
  PAW double counting   =     84692.22490082   -92126.49972836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.48617003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881351 eV

  energy without entropy =    -1004.02881351  energy(sigma->0) =    -1004.02881351


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




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


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.7769: real time      1.7811
    TRIAL :  cpu time      2.0174: real time      2.0224
    CORREC:  cpu time      3.1858: real time      3.1935
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.6009: real time      7.6193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666849E-05  (-0.1857293E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1566224 magnetization       0.0672115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.51256816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83756340
  PAW double counting   =     84692.22751933   -92126.50461244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47581883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881517 eV

  energy without entropy =    -1004.02881517  energy(sigma->0) =    -1004.02881517


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5176: real time      0.5189
    SETDIJ:  cpu time      1.9450: real time      1.9496
    TRIAL :  cpu time      2.0141: real time      2.0191
    CORREC:  cpu time      3.1691: real time      3.1778
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.8091: real time      7.8292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078596E-05  (-0.9497257E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1566677 magnetization       0.0671975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.52042421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83778592
  PAW double counting   =     84692.23128264   -92126.51194543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46461769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881725 eV

  energy without entropy =    -1004.02881725  energy(sigma->0) =    -1004.02881725


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5274: real time      0.5292
    SETDIJ:  cpu time      1.7607: real time      1.7665
    TRIAL :  cpu time      2.0197: real time      2.0251
    CORREC:  cpu time      3.1662: real time      3.1746
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6351: real time      7.6571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9574869E-06  (-0.5486026E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567133 magnetization       0.0671782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.52217765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83777655
  PAW double counting   =     84692.23634509   -92126.51951440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46034932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881821 eV

  energy without entropy =    -1004.02881821  energy(sigma->0) =    -1004.02881821


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.7600: real time      1.7645
    TRIAL :  cpu time      2.0346: real time      2.0401
    CORREC:  cpu time      3.2599: real time      3.2684
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6720: real time      7.6925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5464099E-06  (-0.2162651E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567363 magnetization       0.0671669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.52030849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83761413
  PAW double counting   =     84692.24207588   -92126.52695115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46035065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881876 eV

  energy without entropy =    -1004.02881876  energy(sigma->0) =    -1004.02881876


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7630: real time      1.7675
    TRIAL :  cpu time      2.0274: real time      2.0329
    CORREC:  cpu time      3.1700: real time      3.1783
    CHARGE:  cpu time      0.1738: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.5936: real time      7.6138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024753E-06  (-0.7695909E-07)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567436 magnetization       0.0671644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.51635170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83739740
  PAW double counting   =     84692.24538420   -92126.53057101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46377937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881896 eV

  energy without entropy =    -1004.02881896  energy(sigma->0) =    -1004.02881896


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5334: real time      0.5347
    SETDIJ:  cpu time      1.9187: real time      1.9236
    TRIAL :  cpu time      2.0266: real time      2.0322
    CORREC:  cpu time      3.2319: real time      3.2404
    EDDIAG:  cpu time      0.5382: real time      0.5397
    CHARGE:  cpu time      0.1816: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      8.4313: real time      8.4539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2466550E-07  (-0.2550054E-07)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567447 magnetization       0.0671651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81223653
  Ewald energy   TEWEN  =     -3211.68997661
  -Hartree energ DENC   =    -66423.51404135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83727897
  PAW double counting   =     84692.24705662   -92126.53222379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46599095
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02881898 eV

  energy without entropy =    -1004.02881898  energy(sigma->0) =    -1004.02881898


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


  average scaling for gradient   0.1210


 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 -87.1201       2 -54.9155       3 -51.8398       4 -55.1565       5 -55.0834
       6 -51.3926       7 -50.6356       8 -52.0778       9 -50.3923      10-103.8987
      11-105.1553      12-103.9305      13-104.8749      14-105.4177      15-103.9404
      16-105.2482      17-106.2840      18-105.7600      19-105.6398      20-105.4756
      21-105.5443      22-104.8420      23-105.5374      24 -85.5184      25 -85.5260
      26 -86.2688      27 -85.4484      28 -85.3732      29 -85.6763      30 -85.2527
      31 -83.8308      32 -87.2039      33 -85.5687      34 -84.4402      35 -85.3367
      36 -85.5894      37 -86.3255      38-126.0810      39-124.4104      40-125.7663
      41-126.6491      42-127.7233      43-125.5791      44-125.4950      45-125.0251
      46-122.4885      47-123.3754      48-127.2528      49-125.3365      50-125.7202
      51-125.5883      52-125.3609      53-124.8999      54-124.2654      55-123.0747
      56-123.3399      57-122.9728      58-125.4852      59-126.4779      60-127.0010
      61-125.4821      62-125.4501      63-125.3724      64-124.2918      65-125.4190
      66-125.0101      67-125.1757      68-125.5310      69-122.5511      70-125.4837
      71-127.5922      72-122.7908      73-126.2764      74-123.6667      75-123.5648
      76-125.3094      77-127.6237      78-126.8232      79-126.7683      80-122.9052
      81-126.9955      82-124.3466      83-122.5895      84-125.9538      85-123.6495
      86-125.5598      87-125.8556      88-125.3926      89-125.5980      90-124.0369
      91-125.5157      92-123.7308      93-123.5475      94-126.8662      95-127.0349
      96-125.4810      97-125.4045      98-124.0424      99-124.9023     100-126.0436
     101-125.3123     102-126.8514     103-126.8186     104-127.1477     105-122.3816
     106-123.8744     107-125.6905     108-124.6939     109-123.2856
 
 
 
 E-fermi :   0.7306     XC(G=0):  -6.6534     alpha+bet : -6.1425

 Fermi energy:         0.7305603379

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1165      1.00000
      2    -141.0394      1.00000
      3    -140.8728      1.00000
      4    -138.0112      1.00000
      5    -137.7635      1.00000
      6    -137.3261      1.00000
      7    -136.5623      1.00000
      8    -136.3213      1.00000
      9    -114.5230      1.00000
     10    -107.1110      1.00000
     11    -106.5840      1.00000
     12    -106.4624      1.00000
     13    -106.3655      1.00000
     14    -106.3622      1.00000
     15    -106.3012      1.00000
     16    -106.2415      1.00000
     17    -106.0709      1.00000
     18    -105.9776      1.00000
     19    -105.6986      1.00000
     20    -105.6641      1.00000
     21    -104.7637      1.00000
     22    -104.7567      1.00000
     23    -104.7218      1.00000
     24     -95.3618      1.00000
     25     -95.3344      1.00000
     26     -95.3161      1.00000
     27     -95.2766      1.00000
     28     -95.2638      1.00000
     29     -95.2344      1.00000
     30     -95.1220      1.00000
     31     -95.0849      1.00000
     32     -95.0721      1.00000
     33     -92.3045      1.00000
     34     -92.1950      1.00000
     35     -92.1808      1.00000
     36     -92.0588      1.00000
     37     -91.9447      1.00000
     38     -91.9283      1.00000
     39     -91.5741      1.00000
     40     -91.5328      1.00000
     41     -91.5158      1.00000
     42     -90.8042      1.00000
     43     -90.7778      1.00000
     44     -90.7480      1.00000
     45     -90.5483      1.00000
     46     -90.5335      1.00000
     47     -90.5242      1.00000
     48     -70.4794      1.00000
     49     -70.4395      1.00000
     50     -70.3357      1.00000
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     52     -66.8340      1.00000
     53     -66.8051      1.00000
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     56     -66.2786      1.00000
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    519       9.7346      0.00000
    520       9.8041      0.00000
 Fermi energy:         0.7305603379

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1154      1.00000
      2    -141.0394      1.00000
      3    -140.8729      1.00000
      4    -138.0112      1.00000
      5    -137.7635      1.00000
      6    -137.3260      1.00000
      7    -136.5623      1.00000
      8    -136.3213      1.00000
      9    -114.4202      1.00000
     10    -107.1110      1.00000
     11    -106.5840      1.00000
     12    -106.4624      1.00000
     13    -106.3655      1.00000
     14    -106.3622      1.00000
     15    -106.3012      1.00000
     16    -106.2415      1.00000
     17    -106.0709      1.00000
     18    -105.9775      1.00000
     19    -105.6986      1.00000
     20    -105.6641      1.00000
     21    -104.7637      1.00000
     22    -104.7567      1.00000
     23    -104.7218      1.00000
     24     -95.3607      1.00000
     25     -95.3329      1.00000
     26     -95.3154      1.00000
     27     -95.2765      1.00000
     28     -95.2638      1.00000
     29     -95.2344      1.00000
     30     -95.1221      1.00000
     31     -95.0851      1.00000
     32     -95.0721      1.00000
     33     -92.3045      1.00000
     34     -92.1950      1.00000
     35     -92.1808      1.00000
     36     -92.0588      1.00000
     37     -91.9447      1.00000
     38     -91.9283      1.00000
     39     -91.5740      1.00000
     40     -91.5329      1.00000
     41     -91.5157      1.00000
     42     -90.8042      1.00000
     43     -90.7778      1.00000
     44     -90.7480      1.00000
     45     -90.5483      1.00000
     46     -90.5335      1.00000
     47     -90.5242      1.00000
     48     -70.3455      1.00000
     49     -70.3202      1.00000
     50     -70.2532      1.00000
     51     -66.8773      1.00000
     52     -66.8340      1.00000
     53     -66.8049      1.00000
     54     -66.3368      1.00000
     55     -66.3223      1.00000
     56     -66.2785      1.00000
     57     -66.2242      1.00000
     58     -66.1950      1.00000
     59     -66.1542      1.00000
     60     -66.1291      1.00000
     61     -66.1133      1.00000
     62     -66.1116      1.00000
     63     -66.1088      1.00000
     64     -66.0760      1.00000
     65     -66.0460      1.00000
     66     -66.0424      1.00000
     67     -66.0291      1.00000
     68     -65.9918      1.00000
     69     -65.9831      1.00000
     70     -65.9800      1.00000
     71     -65.9354      1.00000
     72     -65.8494      1.00000
     73     -65.7974      1.00000
     74     -65.7506      1.00000
     75     -65.7423      1.00000
     76     -65.7198      1.00000
     77     -65.6527      1.00000
     78     -65.4479      1.00000
     79     -65.4313      1.00000
     80     -65.4297      1.00000
     81     -65.4025      1.00000
     82     -65.4002      1.00000
     83     -65.3460      1.00000
     84     -64.5393      1.00000
     85     -64.5343      1.00000
     86     -64.4891      1.00000
     87     -64.4890      1.00000
     88     -64.4844      1.00000
     89     -64.4551      1.00000
     90     -64.4456      1.00000
     91     -64.4277      1.00000
     92     -64.4106      1.00000
     93     -26.5319      1.00000
     94     -25.9343      1.00000
     95     -25.7048      1.00000
     96     -25.2334      1.00000
     97     -25.1472      1.00000
     98     -25.0317      1.00000
     99     -24.9743      1.00000
    100     -24.8771      1.00000
    101     -24.7969      1.00000
    102     -24.7194      1.00000
    103     -24.5922      1.00000
    104     -24.4325      1.00000
    105     -24.3708      1.00000
    106     -24.2196      1.00000
    107     -23.8164      1.00000
    108     -23.7773      1.00000
    109     -23.7245      1.00000
    110     -23.3753      1.00000
    111     -23.2415      1.00000
    112     -23.1991      1.00000
    113     -23.1917      1.00000
    114     -23.1188      1.00000
    115     -23.0397      1.00000
    116     -23.0209      1.00000
    117     -22.9948      1.00000
    118     -22.9848      1.00000
    119     -22.8440      1.00000
    120     -22.8221      1.00000
    121     -22.7154      1.00000
    122     -22.6557      1.00000
    123     -22.5155      1.00000
    124     -22.3994      1.00000
    125     -22.3181      1.00000
    126     -22.3109      1.00000
    127     -22.2484      1.00000
    128     -22.2212      1.00000
    129     -22.1725      1.00000
    130     -22.1575      1.00000
    131     -22.1319      1.00000
    132     -22.1260      1.00000
    133     -22.0619      1.00000
    134     -22.0376      1.00000
    135     -21.9947      1.00000
    136     -21.9627      1.00000
    137     -21.9372      1.00000
    138     -21.9018      1.00000
    139     -21.7838      1.00000
    140     -21.7306      1.00000
    141     -21.4832      1.00000
    142     -21.3217      1.00000
    143     -21.1683      1.00000
    144     -21.0581      1.00000
    145     -20.8759      1.00000
    146     -20.8168      1.00000
    147     -20.7658      1.00000
    148     -20.6870      1.00000
    149     -20.6734      1.00000
    150     -20.3699      1.00000
    151     -20.0771      1.00000
    152     -20.0282      1.00000
    153     -19.9553      1.00000
    154     -19.9023      1.00000
    155     -19.8051      1.00000
    156     -19.7018      1.00000
    157     -19.5434      1.00000
    158     -19.3017      1.00000
    159     -19.2933      1.00000
    160     -19.0134      1.00000
    161     -18.9892      1.00000
    162     -18.8473      1.00000
    163     -18.7593      1.00000
    164     -18.5238      1.00000
    165     -15.0369      1.00000
    166     -14.4057      1.00000
    167     -14.0061      1.00000
    168     -13.8028      1.00000
    169     -13.3487      1.00000
    170     -12.8483      1.00000
    171     -12.7935      1.00000
    172     -12.6215      1.00000
    173     -12.4833      1.00000
    174     -12.4036      1.00000
    175     -12.1152      1.00000
    176     -11.9391      1.00000
    177     -11.5815      1.00000
    178     -11.4995      1.00000
    179     -11.3519      1.00000
    180     -11.2942      1.00000
    181     -10.9563      1.00000
    182     -10.8398      1.00000
    183     -10.6883      1.00000
    184     -10.6334      1.00000
    185     -10.5272      1.00000
    186     -10.4433      1.00000
    187     -10.4309      1.00000
    188     -10.3016      1.00000
    189     -10.1682      1.00000
    190     -10.1188      1.00000
    191      -9.9936      1.00000
    192      -9.8856      1.00000
    193      -9.8111      1.00000
    194      -9.7342      1.00000
    195      -9.6155      1.00000
    196      -9.5748      1.00000
    197      -9.4272      1.00000
    198      -9.3243      1.00000
    199      -9.2889      1.00000
    200      -9.1713      1.00000
    201      -9.1163      1.00000
    202      -9.0477      1.00000
    203      -8.9870      1.00000
    204      -8.9390      1.00000
    205      -8.9075      1.00000
    206      -8.8790      1.00000
    207      -8.8284      1.00000
    208      -8.7708      1.00000
    209      -8.7636      1.00000
    210      -8.6555      1.00000
    211      -8.6310      1.00000
    212      -8.5857      1.00000
    213      -8.4965      1.00000
    214      -8.4675      1.00000
    215      -8.4548      1.00000
    216      -8.2519      1.00000
    217      -8.1931      1.00000
    218      -8.0426      1.00000
    219      -7.9704      1.00000
    220      -7.9514      1.00000
    221      -7.8819      1.00000
    222      -7.8482      1.00000
    223      -7.7511      1.00000
    224      -7.6815      1.00000
    225      -7.6230      1.00000
    226      -7.5922      1.00000
    227      -7.5689      1.00000
    228      -7.5259      1.00000
    229      -7.4891      1.00000
    230      -7.4335      1.00000
    231      -7.3918      1.00000
    232      -7.3689      1.00000
    233      -7.3464      1.00000
    234      -7.2760      1.00000
    235      -7.1123      1.00000
    236      -6.9775      1.00000
    237      -6.9105      1.00000
    238      -6.8558      1.00000
    239      -6.8049      1.00000
    240      -6.7617      1.00000
    241      -6.7161      1.00000
    242      -6.6785      1.00000
    243      -6.6693      1.00000
    244      -6.6000      1.00000
    245      -6.5921      1.00000
    246      -6.5270      1.00000
    247      -6.5176      1.00000
    248      -6.4440      1.00000
    249      -6.4001      1.00000
    250      -6.3604      1.00000
    251      -6.3540      1.00000
    252      -6.3124      1.00000
    253      -6.2651      1.00000
    254      -6.2390      1.00000
    255      -6.2052      1.00000
    256      -6.1875      1.00000
    257      -6.1633      1.00000
    258      -6.1100      1.00000
    259      -6.0954      1.00000
    260      -6.0826      1.00000
    261      -6.0427      1.00000
    262      -6.0195      1.00000
    263      -6.0060      1.00000
    264      -5.9820      1.00000
    265      -5.9258      1.00000
    266      -5.9007      1.00000
    267      -5.8866      1.00000
    268      -5.8593      1.00000
    269      -5.8530      1.00000
    270      -5.8223      1.00000
    271      -5.7948      1.00000
    272      -5.7701      1.00000
    273      -5.7669      1.00000
    274      -5.7200      1.00000
    275      -5.6853      1.00000
    276      -5.6300      1.00000
    277      -5.6058      1.00000
    278      -5.5878      1.00000
    279      -5.5839      1.00000
    280      -5.5615      1.00000
    281      -5.5322      1.00000
    282      -5.5127      1.00000
    283      -5.5026      1.00000
    284      -5.4528      1.00000
    285      -5.4199      1.00000
    286      -5.3837      1.00000
    287      -5.3675      1.00000
    288      -5.3626      1.00000
    289      -5.3341      1.00000
    290      -5.3167      1.00000
    291      -5.2922      1.00000
    292      -5.2774      1.00000
    293      -5.2594      1.00000
    294      -5.2476      1.00000
    295      -5.2185      1.00000
    296      -5.1917      1.00000
    297      -5.1052      1.00000
    298      -5.0392      1.00000
    299      -5.0344      1.00000
    300      -4.9991      1.00000
    301      -4.9547      1.00000
    302      -4.8665      1.00000
    303      -4.8076      1.00000
    304      -4.7586      1.00000
    305      -4.7495      1.00000
    306      -4.7023      1.00000
    307      -4.6665      1.00000
    308      -4.5865      1.00000
    309      -4.5610      1.00000
    310      -4.5197      1.00000
    311      -4.4910      1.00000
    312      -4.4512      1.00000
    313      -4.4352      1.00000
    314      -4.4246      1.00000
    315      -4.3827      1.00000
    316      -4.3611      1.00000
    317      -4.3556      1.00000
    318      -4.3430      1.00000
    319      -4.3081      1.00000
    320      -4.2505      1.00000
    321      -4.2034      1.00000
    322      -4.1809      1.00000
    323      -4.1508      1.00000
    324      -4.1223      1.00000
    325      -4.0900      1.00000
    326      -4.0588      1.00000
    327      -4.0449      1.00000
    328      -3.9869      1.00000
    329      -3.9576      1.00000
    330      -3.9266      1.00000
    331      -3.9199      1.00000
    332      -3.9069      1.00000
    333      -3.8950      1.00000
    334      -3.8707      1.00000
    335      -3.8402      1.00000
    336      -3.8315      1.00000
    337      -3.8060      1.00000
    338      -3.7890      1.00000
    339      -3.7350      1.00000
    340      -3.7173      1.00000
    341      -3.6890      1.00000
    342      -3.6568      1.00000
    343      -3.6223      1.00000
    344      -3.6017      1.00000
    345      -3.5363      1.00000
    346      -3.4887      1.00000
    347      -3.4426      1.00000
    348      -3.3981      1.00000
    349      -3.3299      1.00000
    350      -3.2343      1.00000
    351      -3.1906      1.00000
    352      -3.1699      1.00000
    353      -3.1580      1.00000
    354      -3.1027      1.00000
    355      -3.0811      1.00000
    356      -3.0559      1.00000
    357      -3.0165      1.00000
    358      -2.9461      1.00000
    359      -2.8821      1.00000
    360      -2.8696      1.00000
    361      -2.7868      1.00000
    362      -2.7645      1.00000
    363      -2.7035      1.00000
    364      -2.5836      1.00000
    365      -2.5699      1.00000
    366      -2.5417      1.00000
    367      -2.4961      1.00000
    368      -2.4718      1.00000
    369      -2.4300      1.00000
    370      -2.3902      1.00000
    371      -2.2220      1.00000
    372      -2.1850      1.00000
    373      -2.1519      1.00000
    374      -1.9922      1.00000
    375      -1.8743      1.00000
    376      -1.8023      1.00000
    377      -1.7009      1.00000
    378      -1.5079      1.00000
    379      -1.4033      1.00000
    380      -1.1579      1.00000
    381      -0.8809      1.00000
    382      -0.8656      1.00000
    383      -0.8369      1.00000
    384      -0.6444      1.00000
    385      -0.4596      1.00000
    386       1.7182      0.00000
    387       3.3941      0.00000
    388       4.0196      0.00000
    389       4.2074      0.00000
    390       4.3027      0.00000
    391       4.5464      0.00000
    392       4.7081      0.00000
    393       4.7735      0.00000
    394       4.9514      0.00000
    395       5.1031      0.00000
    396       5.1718      0.00000
    397       5.2990      0.00000
    398       5.3042      0.00000
    399       5.3735      0.00000
    400       5.4096      0.00000
    401       5.4776      0.00000
    402       5.5499      0.00000
    403       5.5744      0.00000
    404       5.6596      0.00000
    405       5.6775      0.00000
    406       5.7077      0.00000
    407       5.7632      0.00000
    408       5.8534      0.00000
    409       5.9255      0.00000
    410       5.9616      0.00000
    411       6.0453      0.00000
    412       6.0730      0.00000
    413       6.1277      0.00000
    414       6.1327      0.00000
    415       6.1467      0.00000
    416       6.1858      0.00000
    417       6.2037      0.00000
    418       6.2999      0.00000
    419       6.3801      0.00000
    420       6.4162      0.00000
    421       6.4466      0.00000
    422       6.4927      0.00000
    423       6.5430      0.00000
    424       6.5714      0.00000
    425       6.5820      0.00000
    426       6.6691      0.00000
    427       6.7573      0.00000
    428       6.8131      0.00000
    429       6.8709      0.00000
    430       6.9072      0.00000
    431       6.9151      0.00000
    432       6.9672      0.00000
    433       6.9766      0.00000
    434       7.0294      0.00000
    435       7.0590      0.00000
    436       7.1165      0.00000
    437       7.1207      0.00000
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    439       7.2109      0.00000
    440       7.2438      0.00000
    441       7.2778      0.00000
    442       7.2980      0.00000
    443       7.3780      0.00000
    444       7.4124      0.00000
    445       7.4335      0.00000
    446       7.4642      0.00000
    447       7.4851      0.00000
    448       7.5051      0.00000
    449       7.5575      0.00000
    450       7.5735      0.00000
    451       7.6029      0.00000
    452       7.6454      0.00000
    453       7.6655      0.00000
    454       7.7033      0.00000
    455       7.7085      0.00000
    456       7.7375      0.00000
    457       7.7614      0.00000
    458       7.7958      0.00000
    459       7.8070      0.00000
    460       7.8496      0.00000
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    462       7.8866      0.00000
    463       7.9231      0.00000
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    466       8.0085      0.00000
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    468       8.1000      0.00000
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    471       8.1401      0.00000
    472       8.1551      0.00000
    473       8.1952      0.00000
    474       8.2028      0.00000
    475       8.2100      0.00000
    476       8.2464      0.00000
    477       8.2728      0.00000
    478       8.3286      0.00000
    479       8.3478      0.00000
    480       8.4250      0.00000
    481       8.4580      0.00000
    482       8.4807      0.00000
    483       8.5009      0.00000
    484       8.5439      0.00000
    485       8.5618      0.00000
    486       8.6671      0.00000
    487       8.6754      0.00000
    488       8.6937      0.00000
    489       8.7172      0.00000
    490       8.7877      0.00000
    491       8.7997      0.00000
    492       8.8157      0.00000
    493       8.8200      0.00000
    494       8.8567      0.00000
    495       8.8961      0.00000
    496       8.9766      0.00000
    497       8.9975      0.00000
    498       9.0032      0.00000
    499       9.0096      0.00000
    500       9.0131      0.00000
    501       9.0234      0.00000
    502       9.0634      0.00000
    503       9.0936      0.00000
    504       9.1303      0.00000
    505       9.1380      0.00000
    506       9.1779      0.00000
    507       9.1825      0.00000
    508       9.2167      0.00000
    509       9.3100      0.00000
    510       9.3272      0.00000
    511       9.3850      0.00000
    512       9.4955      0.00000
    513       9.5317      0.00000
    514       9.5735      0.00000
    515       9.5993      0.00000
    516       9.6410      0.00000
    517       9.6682      0.00000
    518       9.6715      0.00000
    519       9.7432      0.00000
    520       9.8140      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
-79.891  16.173 -16.365   0.021   0.041  -0.052   0.018   0.036
 16.173   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.365  -6.568  15.453  -0.000   0.000  -0.002   0.002   0.004
  0.021   0.001  -0.000 -73.649  -0.005  -0.029 -64.205  -0.002
  0.041   0.002   0.000  -0.005 -73.585   0.003  -0.002 -64.150
 -0.052   0.000  -0.002  -0.029   0.003 -73.623  -0.027  -0.001
  0.018   0.003   0.002 -64.205  -0.002  -0.027 -56.027   0.000
  0.036   0.004   0.004  -0.002 -64.150  -0.001   0.000 -55.979
 -0.045  -0.002  -0.004  -0.027  -0.001 -64.181  -0.025  -0.004
 -0.007  -0.012   0.028   8.329  -0.018   0.004   4.803  -0.022
 -0.010  -0.021   0.047  -0.018   8.348   0.029  -0.022   4.814
  0.001   0.021  -0.040   0.004   0.029   8.322   0.011   0.037
 -0.036  -0.004  -0.014  -0.035   0.004   0.011  -0.033   0.002
 -0.001   0.010   0.005   0.025   0.009   0.004   0.024   0.010
  0.032  -0.005   0.007  -0.009   0.032   0.024  -0.008   0.029
 -0.004  -0.016  -0.014   0.004  -0.030   0.020   0.002  -0.029
  0.017   0.003   0.010  -0.014  -0.003  -0.036  -0.012  -0.001
  0.003  -0.002   0.068   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.002  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.013   0.008   0.017   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.021   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.072   0.040  -0.023   0.013   0.017  -0.029   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.005   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.005   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.005   0.016   0.011  -0.006   0.013
  0.001   0.007   0.006   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.140 -16.371   0.034   0.064  -0.075   0.030   0.057
 16.140   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.371  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.555  -0.004  -0.013 -64.133   0.002
  0.064  -0.009   0.043  -0.004 -73.519   0.006   0.002 -64.097
 -0.075   0.011  -0.048  -0.013   0.006 -73.548  -0.017  -0.005
  0.030  -0.004   0.015 -64.133   0.002  -0.017 -55.968   0.005
  0.057  -0.008   0.026   0.002 -64.097  -0.005   0.005 -55.933
 -0.067   0.011  -0.027  -0.017  -0.005 -64.118  -0.019  -0.011
  0.024  -0.002  -0.027   8.387  -0.054   0.059   4.862  -0.060
  0.043  -0.005  -0.031  -0.054   8.342   0.100  -0.060   4.810
 -0.054   0.003   0.043   0.059   0.100   8.309   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.010   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.032   0.020  -0.010   0.026   0.016
  0.020   0.003  -0.007  -0.007   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.010  -0.051   0.046  -0.008  -0.042
  0.007   0.020  -0.024  -0.006   0.007  -0.045  -0.004   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.029  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.045  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.052  -0.011  -0.056
 -0.060  -0.027   0.019  -0.017   0.006  -0.047  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.030  -0.002   0.014
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.041   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.212  -0.000   0.030   0.056   0.002  -0.032  -0.061  -0.001   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.338   0.329  -0.408  -0.375  -0.352   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.056  -0.002   0.329   2.625  -0.579  -0.352  -0.681   0.620   0.009   0.020  -0.016  -0.002   0.026   0.054  -0.045
 -0.002   0.002   0.003  -0.408  -0.579   2.837   0.438   0.620  -0.910  -0.011  -0.016   0.026   0.059  -0.015   0.043   0.081
 -0.001  -0.032   0.001  -0.375  -0.352   0.438   0.418   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.061   0.002  -0.352  -0.681   0.620   0.377   0.744  -0.663  -0.010  -0.020   0.017   0.003  -0.029  -0.059   0.050
  0.002  -0.001  -0.003   0.438   0.620  -0.910  -0.469  -0.663   0.991   0.012   0.017  -0.026  -0.064   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.059   0.046   0.003  -0.064  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.026  -0.015  -0.051  -0.029   0.017   0.001   0.001  -0.001   0.026   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.012  -0.045   0.081   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.110   0.000  -0.002   0.007  -0.060   0.001  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.056   0.064   0.001   0.001  -0.002   0.006  -0.005   0.000  -0.004
 -0.000   0.016   0.000  -0.008  -0.017   0.031   0.008   0.019  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.008  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.014   0.026   0.012   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.027  -0.011  -0.006  -0.020   0.012   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.024  -0.000  -0.000   0.001  -0.003  -0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.491  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.160
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.199   0.004   0.005  -0.005  -0.087   0.075  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.126
 -0.001  -0.413   0.001  -0.180  -0.262   0.317   0.199   0.290  -0.346  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.199   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.011   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.290   0.194   0.302  -0.320  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.137
  0.001   0.450  -0.001   0.199   0.290  -0.346  -0.219  -0.320   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.150
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.075   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.011  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.160   0.001  -0.048  -0.126   0.137   0.052   0.137  -0.150  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.071  -0.001  -0.013   0.035  -0.093   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.000  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.007  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2991: real time      0.2998
    STRESS:  cpu time      3.0449: real time      3.0529
    FORCOR:  cpu time      0.4368: real time      0.4381
    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   999.81224   999.81224   999.81224
  Ewald    2331.59115  -102.81370 -5440.81289  -153.95003   574.89602 -1680.07495
  Hartree 25117.39412 23007.03185 18299.08738  -208.80951   542.40322 -1630.98424
  E(xc)   -4579.25968 -4579.30197 -4578.21149    -0.55819     0.34652    -0.33304
  Local  -42839.50488-38298.67604-28251.58292   364.58986 -1117.75056  3307.34445
  n-local   444.29165   431.30715   421.22866     8.54478    -5.26760     3.80580
  augment  3755.49493  3756.42537  3758.14844    -0.76304    -0.43856     1.25876
  Kinetic 14770.10930 14786.08626 14792.41119    -9.06292     5.82662    -0.93385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07119    -0.12884     0.08060    -0.00906     0.01566     0.08292
  in kB      -0.04982    -0.09017     0.05641    -0.00634     0.01096     0.05803
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.47
      direct lattice vectors                 reciprocal lattice vectors
    13.684997058  0.207966684  0.076997657     0.072448270  0.041119734 -0.000076630
    -6.662470143 11.738286551 -0.120257509    -0.001287478  0.084467568  0.000684414
     0.079251596 -0.113296573 14.131672157    -0.000405697  0.000494756  0.070769276

  length of vectors
    13.686793754 13.497790242 14.132348527     0.083304203  0.084480152  0.070772168


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.307E+03 0.237E+03 0.115E+03   0.309E+03 -.239E+03 -.118E+03   -.125E+01 0.199E+01 0.284E+01
   -.112E+02 0.402E+03 0.303E+03   0.432E+01 -.402E+03 -.302E+03   0.687E+01 -.436E+00 -.110E+01
   -.632E+02 -.241E+03 -.185E+03   0.626E+02 0.252E+03 0.187E+03   0.669E+00 -.116E+02 -.196E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.199E+01 -.376E+01 -.825E+00
   0.169E+03 0.217E+03 -.174E+03   -.166E+03 -.218E+03 0.171E+03   -.356E+01 0.141E+01 0.363E+01
   0.914E+02 -.577E+03 -.342E+03   -.939E+02 0.581E+03 0.344E+03   0.259E+01 -.429E+01 -.208E+01
   -.255E+03 -.136E+03 0.204E+03   0.257E+03 0.138E+03 -.206E+03   -.214E+01 -.171E+01 0.175E+01
   0.499E+01 0.336E+03 0.282E+03   -.150E+02 -.328E+03 -.273E+03   0.100E+02 -.811E+01 -.900E+01
   0.547E+02 0.301E+03 0.189E+03   -.541E+02 -.299E+03 -.187E+03   -.563E+00 -.132E+01 -.233E+01
   -.140E+03 -.235E+03 0.142E+03   0.138E+03 0.229E+03 -.144E+03   0.185E+01 0.636E+01 0.144E+01
   0.304E+02 0.285E+03 0.136E+03   -.183E+02 -.287E+03 -.138E+03   -.121E+02 0.204E+01 0.162E+01
   -.202E+03 -.400E+02 -.251E+03   0.210E+03 0.333E+02 0.249E+03   -.785E+01 0.680E+01 0.214E+01
   0.104E+01 -.287E+03 -.159E+03   -.630E+01 0.283E+03 0.159E+03   0.527E+01 0.400E+01 -.277E+00
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 -----------------------------------------------------------------------------------------------
   -.174E+00 -.596E+01 0.862E+01   -.192E-12 0.821E-12 -.156E-12   0.344E+00 0.621E+01 -.882E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04652      8.03932      9.61987        -0.003494     -0.050267     -0.012556
     -1.35932      5.19538      7.70085        -0.002830      0.025932     -0.002756
     12.09490      2.88956      1.48338         0.009817      0.003296     -0.027323
      3.10443      7.83805      7.89033        -0.020633      0.011016     -0.000880
      3.97539      3.98935      6.25429         0.001539     -0.001124      0.006830
     -1.27715     10.44751     10.87881         0.005313     -0.019254     -0.017639
      8.43568      6.71430      3.12402        -0.005840     -0.010092     -0.010963
      8.33982      1.49264      3.11681         0.032745      0.049647      0.014607
      8.56358      9.11149     12.78288         0.019836     -0.032805     -0.010058
     -3.77316     11.50830     12.68055         0.027280      0.009520     -0.013920
      5.52378      8.87192     12.61807         0.016880     -0.011839      0.017035
      8.48969      9.30052      1.69759        -0.021344      0.018654      0.045320
      1.61302      2.84112      1.56192         0.011568     -0.000725     -0.021199
     -1.38665      2.58499     12.57111        -0.003196     -0.004031     -0.003210
      9.82511      4.17595      3.24317         0.063976     -0.020999      0.025542
      5.36649      1.38235      3.00952        -0.002658      0.012940      0.001463
      1.62195      5.11615     10.94916        -0.003447      0.031070     -0.032900
      8.59750      1.29810      6.15816        -0.002476     -0.002973     -0.000779
     -1.33795     10.56882      7.75349        -0.001159      0.008895      0.001981
      5.45718      6.79955      3.14163        -0.003532     -0.009067     -0.000816
      1.77585     10.60658     10.93711        -0.053040      0.017816      0.006587
     -2.77983      7.78990     10.77091         0.001276     -0.008046     -0.004094
      8.47983      6.54717      6.33448        -0.004339     -0.007472      0.011114
     -1.46463      5.02591     10.85270        -0.063992      0.067471      0.007747
      5.49992      1.43333      6.25822        -0.003582     -0.031410      0.071113
      5.45904      6.66530      6.39951         0.008018     -0.021947      0.039962
     -2.88103      7.79950      7.58823         0.025778      0.018840      0.010202
      3.83161      4.11731      3.09146         0.007516      0.006400     -0.009305
      3.19352      7.80579     11.02636        -0.005508     -0.007334     -0.011423
     10.09435      4.06409      6.39421        -0.018002     -0.003415      0.015920
      2.94989      0.11367      1.80611        -0.022501     -0.010275      0.004858
      1.66151      5.17007      7.73432        -0.007608      0.008675     -0.015440
      1.80699     10.52434      7.72906        -0.028602     -0.022312     -0.039109
      1.86311      2.63013     12.62091        -0.015770     -0.013479     -0.002322
      5.26379      9.31940      1.55205         0.008929      0.006817      0.015042
      4.21378     11.70941     12.36504         0.010882     -0.001748      0.008873
     10.72853      0.27560      1.38613         0.008841     -0.007522     -0.003291
     11.97038      1.13513      1.43910        -0.008259      0.003790      0.011736
     -1.31078      8.76583     10.76241        -0.002096     -0.051355     -0.010919
     -0.05012      5.29735     11.34314         0.023353     -0.010567      0.001206
     -1.87360      6.62626      7.16041        -0.017069     -0.001438     -0.001214
      2.22433      6.55455      7.32944        -0.000869     -0.017220     -0.001090
      6.93562      1.65886      6.71267        -0.007049     -0.004623     -0.006655
      5.01564     10.47314     12.07341        -0.033642     -0.004397     -0.012927
      6.69717      9.71724      1.69157        -0.017193      0.010352      0.006325
     -5.18013     10.52742     12.63935        -0.011527     -0.019029     -0.007433
      8.48735      3.06797      3.22709         0.013657      0.050422     -0.005869
      4.87462      5.24544      6.76399        -0.006309      0.009965     -0.001272
      4.72596      3.00086      2.59971        -0.005129      0.000650     -0.003790
      2.40092      9.02754     11.41336         0.004584      0.019004     -0.009625
      0.36521     10.33562      7.31929         0.000021     -0.008273      0.018517
      9.18287      5.08922      7.07940         0.005193      0.001849      0.002087
      0.33842      2.52850     12.50043        -0.014368     -0.012900     -0.011964
      2.12413      1.33576      2.23417         0.018556      0.011321      0.005257
      6.96102      6.53714      2.44511         0.010245     -0.001270     -0.002983
     11.17239      3.29119      2.67852         0.043211     -0.003880     -0.004020
     -2.40712     10.90075     11.87279         0.014956      0.018584     -0.015100
     -1.94390      3.66170     11.28846        -0.002416     -0.018958      0.013497
     -2.17241      3.96715      7.03949         0.002998     -0.008735      0.015705
      4.55755      7.66565      7.17066        -0.005966     -0.005386     -0.003848
      4.86956      0.18585      6.83424         0.015812      0.004176      0.000816
      4.56383      7.77435     11.63741        -0.007150      0.006721      0.015358
      4.75986      8.32163      2.57691        -0.009984      0.001225      0.000744
      4.26129      0.12983      2.60441         0.003405      0.002549      0.003702
     -4.13304      7.64226      6.74889         0.001814     -0.003756     -0.009057
      2.34216      3.77398     11.70829         0.012780     -0.000752     -0.002419
      2.40730      4.02557      2.60506         0.009634     -0.006293      0.002936
      2.90457     11.76693     11.61843        -0.028506     -0.013901     -0.004270
      8.86242      8.25186      2.98936        -0.015110     -0.026194      0.039873
      2.47353     11.66527      7.00068         0.015518     -0.003486     -0.006840
      2.48196      4.12948      6.93826        -0.007115      0.008195      0.001307
     -4.08800      8.34504     11.61547        -0.001300     -0.000714      0.000523
      9.50985      0.83585      2.04715         0.010234      0.022365     -0.008580
     -0.06381      2.98505      1.64921         0.012173      0.006728      0.001462
      0.18752     10.86254     11.39881        -0.021595     -0.006270     -0.023476
     -2.39395      6.12859     11.24983         0.008576     -0.056040     -0.015193
      0.22232      5.04752      7.20740         0.008984     -0.002097     -0.004837
      2.55515      9.20633      7.26504        -0.005141      0.015100      0.026781
      4.64354      2.64975      6.83850        -0.000779     -0.005016     -0.015183
      7.12083      8.49268     12.40654         0.002404     -0.004712     -0.018556
      4.36890     10.63379      1.92039        -0.027182      0.013688      0.003481
      2.51393      1.36368     12.13152         0.009995     -0.005445      0.007710
      9.50444      5.68235      2.52323         0.017005      0.023570      0.000343
      6.83176      6.76466      7.00116         0.000519      0.000022     -0.005996
      6.94945      1.05233      2.47445         0.011385      0.045038      0.001088
     -2.18533      9.10148      7.25367        -0.010774     -0.007780      0.016971
      2.45218      6.54687     11.38816        -0.011966     -0.000293      0.003639
      4.36195      5.49178      2.78883         0.001226     -0.010524     -0.003027
     11.68959      1.20344     12.25568        -0.012011     -0.008881     -0.015592
     -4.49626     10.62225      2.05806         0.018377      0.019628      0.005719
      9.61010      2.64856      6.65190         0.000071      0.008565     -0.005490
     11.65800      3.21336     14.16646         0.008894     -0.009230     -0.022987
     -1.52582     10.98936      9.37321         0.017618     -0.007072      0.035031
     -1.38385      4.97181      9.27981         0.002822      0.000611      0.003774
      3.42485      7.79262      9.45709         0.011173      0.002077      0.014977
      5.36194      1.50808      4.76914        -0.003699      0.009917     -0.047595
      4.83560      8.93299      0.14966        -0.003317      0.011645      0.010017
      3.29111      0.21357      0.33056        -0.015178     -0.013255     -0.016277
     10.33972      4.38870      4.95864         0.010030      0.009314     -0.015627
      5.31289      6.91193      4.93229        -0.006730     -0.004624     -0.021236
     -3.18433      7.58833      9.04658        -0.007036      0.009034     -0.016081
      1.78955      4.88536      9.19214        -0.009854     -0.007277      0.027864
      3.76081      3.99955      4.68199         0.004817     -0.001484     -0.020235
      3.74545     11.61991     13.91068         0.001153     -0.006858     -0.004134
     -4.78278      8.55833      0.06061         0.015617     -0.003863      0.015949
      8.65025      0.79417      4.53244         0.010696      0.036353     -0.009204
      2.04761     10.65792      9.21025        -0.008475      0.000536      0.011275
      2.25845      2.97842     14.05505        -0.003155      0.000390      0.024907
      8.21383      6.34231      4.69959         0.001807      0.001612     -0.004188
 -----------------------------------------------------------------------------------
    total drift:                                0.169644      0.257201     -0.205421


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02881898 eV

  energy  without entropy=    -1004.02881898  energy(sigma->0) =    -1004.02881898
 
 d Force = 0.5348047E-01[ 0.174E-03, 0.107E+00]  d Energy = 0.5513417E-01-0.165E-02
 d Force = 0.6398808E+01[ 0.603E+01, 0.677E+01]  d Ewald  = 0.3534643E+01 0.286E+01


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


    POTLOK:  cpu time      2.2812: real time      2.2896


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


 stress matrix after NEB project (eV)
     -0.07119     -0.00851      0.08292
     -0.00906     -0.12884      0.01571
      0.08342      0.01566      0.08060
  FORCES: max atom, RMS     0.093314    0.029793
  FORCE total and by dimension    0.311053    0.071113
  Stress total and by dimension    0.206511    0.128845


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47036.77 KBytes
  max/ min on nodes  :       1795.60       1009.29

    ORTHCH:  cpu time      0.1808: real time      0.1812
    POTLOK:  cpu time      2.2378: real time      2.2437
    EDDIAG:  cpu time      0.5545: real time      0.5560
     LOOP+:  cpu time    336.2860: real time    337.1794


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.8621: real time      2.8698
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8692: real time      2.8769

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.9278619E-02  (-0.1700313E+00)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567447 magnetization       0.0671651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66429.90782239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01878544
  PAW double counting   =     84692.24770944   -92126.53288110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.09434077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.01954034 eV

  energy without entropy =    -1004.01954034  energy(sigma->0) =    -1004.01954034


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




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


    TRIAL :  cpu time      3.1119: real time      3.1201
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1131: real time      3.1214

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.9713157E-02  (-0.9713142E-02)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567447 magnetization       0.0671651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66429.90782239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01878544
  PAW double counting   =     84692.24770944   -92126.53288110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.10405393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02925350 eV

  energy without entropy =    -1004.02925350  energy(sigma->0) =    -1004.02925350


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




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


    TRIAL :  cpu time      3.4742: real time      3.4833
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4752: real time      3.4847

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.6010078E-03  (-0.6010065E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567447 magnetization       0.0671651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66429.90782239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01878544
  PAW double counting   =     84692.24770944   -92126.53288110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.10465493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02985450 eV

  energy without entropy =    -1004.02985450  energy(sigma->0) =    -1004.02985450


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




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


    TRIAL :  cpu time      3.3295: real time      3.3383
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3306: real time      3.3397

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.7007220E-04  (-0.7007386E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1567447 magnetization       0.0671651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66429.90782239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01878544
  PAW double counting   =     84692.24770944   -92126.53288110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.10472501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02992458 eV

  energy without entropy =    -1004.02992458  energy(sigma->0) =    -1004.02992458


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




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


    TRIAL :  cpu time      3.4081: real time      3.4169
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      3.5659: real time      3.5755

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.1223497E-04  (-0.1223444E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1609864 magnetization       0.0674383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66429.90782239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01878544
  PAW double counting   =     84692.24770944   -92126.53288110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21719.10473724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02993681 eV

  energy without entropy =    -1004.02993681  energy(sigma->0) =    -1004.02993681


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




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


    POTLOK:  cpu time      0.4766: real time      0.4780
    SETDIJ:  cpu time      1.7928: real time      1.7974
    TRIAL :  cpu time      2.0029: real time      2.0083
    CORREC:  cpu time      3.1462: real time      3.1544
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5779: real time      7.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1559544E-02  (-0.1042368E-03)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1635338 magnetization       0.0674892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66424.88796042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74260387
  PAW double counting   =     84702.58119449   -92137.11266625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21723.60055800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02837727 eV

  energy without entropy =    -1004.02837727  energy(sigma->0) =    -1004.02837727


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




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


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.7757: real time      1.7802
    TRIAL :  cpu time      2.0098: real time      2.0152
    CORREC:  cpu time      3.1794: real time      3.1877
    CHARGE:  cpu time      0.1589: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.5872: real time      7.6076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009998E-03  (-0.5374018E-03)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1653481 magnetization       0.0677297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66425.45719144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76711833
  PAW double counting   =     84702.93878879   -92137.70563859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.82056439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02847827 eV

  energy without entropy =    -1004.02847827  energy(sigma->0) =    -1004.02847827


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




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


    POTLOK:  cpu time      0.4770: real time      0.4781
    SETDIJ:  cpu time      1.7604: real time      1.7650
    TRIAL :  cpu time      1.9980: real time      2.0034
    CORREC:  cpu time      3.1668: real time      3.1751
    CHARGE:  cpu time      0.1593: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.5621: real time      7.5824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5203215E-03  (-0.7344986E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1661403 magnetization       0.0675469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.67798446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90379733
  PAW double counting   =     84699.14064189   -92133.70785849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.93660389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02899859 eV

  energy without entropy =    -1004.02899859  energy(sigma->0) =    -1004.02899859


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




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


    POTLOK:  cpu time      0.4554: real time      0.4566
    SETDIJ:  cpu time      1.8179: real time      1.8224
    TRIAL :  cpu time      2.0193: real time      2.0248
    CORREC:  cpu time      3.2895: real time      3.2984
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.7480: real time      7.7686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8055674E-04  (-0.5920104E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1691411 magnetization       0.0673100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.74305489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91170794
  PAW double counting   =     84698.45687030   -92132.95482601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.94878551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02907915 eV

  energy without entropy =    -1004.02907915  energy(sigma->0) =    -1004.02907915


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




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


    POTLOK:  cpu time      0.5341: real time      0.5353
    SETDIJ:  cpu time      1.8250: real time      1.8305
    TRIAL :  cpu time      2.0155: real time      2.0205
    CORREC:  cpu time      3.1813: real time      3.1890
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.7175: real time      7.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5528281E-04  (-0.6084495E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1701736 magnetization       0.0671409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.93236058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91933975
  PAW double counting   =     84698.44489909   -92133.07572162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.63430010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02913443 eV

  energy without entropy =    -1004.02913443  energy(sigma->0) =    -1004.02913443


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




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


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.7937: real time      1.7979
    TRIAL :  cpu time      2.0076: real time      2.0126
    CORREC:  cpu time      3.1868: real time      3.1945
    CHARGE:  cpu time      0.1593: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6100: real time      7.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5108741E-04  (-0.2588423E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1691164 magnetization       0.0671738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.75418827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90847388
  PAW double counting   =     84698.42616117   -92133.05339673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.80524459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02918552 eV

  energy without entropy =    -1004.02918552  energy(sigma->0) =    -1004.02918552


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




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


    POTLOK:  cpu time      0.4553: real time      0.4563
    SETDIJ:  cpu time      1.8020: real time      1.8062
    TRIAL :  cpu time      2.0028: real time      2.0077
    CORREC:  cpu time      3.1659: real time      3.1739
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.5847: real time      7.6037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1581400E-04  (-0.2374783E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1666653 magnetization       0.0672806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.64025041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90126694
  PAW double counting   =     84698.56561875   -92133.14784565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.95700000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02920133 eV

  energy without entropy =    -1004.02920133  energy(sigma->0) =    -1004.02920133


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




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


    POTLOK:  cpu time      0.5106: real time      0.5118
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      2.0178: real time      2.0228
    CORREC:  cpu time      3.1872: real time      3.1950
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.7251: real time      7.7440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088869E-04  (-0.2109678E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1638264 magnetization       0.0673113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.57472122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89545755
  PAW double counting   =     84698.91944536   -92133.44649539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.07190754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02921222 eV

  energy without entropy =    -1004.02921222  energy(sigma->0) =    -1004.02921222


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




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


    POTLOK:  cpu time      0.5152: real time      0.5164
    SETDIJ:  cpu time      1.7753: real time      1.7795
    TRIAL :  cpu time      2.0021: real time      2.0070
    CORREC:  cpu time      3.1635: real time      3.1712
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6152: real time      7.6337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210404E-04  (-0.1576629E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1618856 magnetization       0.0672387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.45761752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88836228
  PAW double counting   =     84699.15582809   -92133.60204038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.26276582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02922432 eV

  energy without entropy =    -1004.02922432  energy(sigma->0) =    -1004.02922432


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.7761: real time      1.7803
    TRIAL :  cpu time      1.9998: real time      2.0047
    CORREC:  cpu time      3.2190: real time      3.2269
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.6194: real time      7.6381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621834E-04  (-0.4428858E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1588880 magnetization       0.0669576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.36607980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88304252
  PAW double counting   =     84699.28905727   -92133.70189092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.38237864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02924054 eV

  energy without entropy =    -1004.02924054  energy(sigma->0) =    -1004.02924054


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




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


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.7814: real time      1.7856
    TRIAL :  cpu time      2.0137: real time      2.0187
    CORREC:  cpu time      3.3439: real time      3.3521
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.7621: real time      7.7812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3088193E-04  (-0.7430241E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1583546 magnetization       0.0670545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.26617046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87398609
  PAW double counting   =     84699.63836283   -92134.20262369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32177347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02920966 eV

  energy without entropy =    -1004.02920966  energy(sigma->0) =    -1004.02920966


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




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


    POTLOK:  cpu time      0.5170: real time      0.5183
    SETDIJ:  cpu time      1.7569: real time      1.7611
    TRIAL :  cpu time      2.0278: real time      2.0328
    CORREC:  cpu time      3.3154: real time      3.3234
    CHARGE:  cpu time      0.1739: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      7.7924: real time      7.8114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7433745E-04  (-0.2317914E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1591687 magnetization       0.0672440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.11512143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86869823
  PAW double counting   =     84699.33857499   -92133.81097021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.55947462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02928400 eV

  energy without entropy =    -1004.02928400  energy(sigma->0) =    -1004.02928400


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.7555: real time      1.7596
    TRIAL :  cpu time      2.1726: real time      2.1780
    CORREC:  cpu time      3.2475: real time      3.2554
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.8106: real time      7.8298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2235411E-04  (-0.1105726E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1600253 magnetization       0.0672894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.15248672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87165207
  PAW double counting   =     84699.05471953   -92133.50738020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.54482005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02930635 eV

  energy without entropy =    -1004.02930635  energy(sigma->0) =    -1004.02930635


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.7749: real time      1.7791
    TRIAL :  cpu time      2.2097: real time      2.2151
    CORREC:  cpu time      3.2634: real time      3.2713
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.8663: real time      7.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8521150E-05  (-0.4246663E-05)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1602709 magnetization       0.0672398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.23872299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87651269
  PAW double counting   =     84698.85101249   -92133.30617494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46095115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931487 eV

  energy without entropy =    -1004.02931487  energy(sigma->0) =    -1004.02931487


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.7626: real time      1.7667
    TRIAL :  cpu time      2.0209: real time      2.0259
    CORREC:  cpu time      3.2467: real time      3.2546
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6511: real time      7.6698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008310E-05  (-0.1045907E-05)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1603121 magnetization       0.0672070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.26519021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87870679
  PAW double counting   =     84698.68353635   -92133.12002792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.45535092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931688 eV

  energy without entropy =    -1004.02931688  energy(sigma->0) =    -1004.02931688


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4939: real time      0.4951
    SETDIJ:  cpu time      1.8234: real time      1.8277
    TRIAL :  cpu time      1.9989: real time      2.0038
    CORREC:  cpu time      3.2221: real time      3.2300
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6975: real time      7.7165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2053857E-06  (-0.5837656E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1603652 magnetization       0.0671923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.28453692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87998807
  PAW double counting   =     84698.63907544   -92133.07184890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44100382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931708 eV

  energy without entropy =    -1004.02931708  energy(sigma->0) =    -1004.02931708


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.7731: real time      1.7773
    TRIAL :  cpu time      2.0139: real time      2.0189
    CORREC:  cpu time      3.1528: real time      3.1605
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5580: real time      7.5786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2136221E-07  (-0.4325974E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604030 magnetization       0.0671854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.30417495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88119862
  PAW double counting   =     84698.60510803   -92133.03641946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.42403833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931706 eV

  energy without entropy =    -1004.02931706  energy(sigma->0) =    -1004.02931706


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.7958: real time      1.8000
    TRIAL :  cpu time      2.0349: real time      2.0399
    CORREC:  cpu time      3.2032: real time      3.2110
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6482: real time      7.6669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4906906E-07  (-0.3321574E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604340 magnetization       0.0671829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.31931380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88215329
  PAW double counting   =     84698.57639939   -92133.00606799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.41149694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931701 eV

  energy without entropy =    -1004.02931701  energy(sigma->0) =    -1004.02931701


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.7615: real time      1.7657
    TRIAL :  cpu time      1.9991: real time      2.0041
    CORREC:  cpu time      3.1863: real time      3.1940
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.5625: real time      7.5813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6731716E-07  (-0.2636211E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604571 magnetization       0.0671822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.33203406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88294612
  PAW double counting   =     84698.55360944   -92132.98210169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.40074580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931695 eV

  energy without entropy =    -1004.02931695  energy(sigma->0) =    -1004.02931695


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4816
    SETDIJ:  cpu time      1.8165: real time      1.8208
    TRIAL :  cpu time      2.0106: real time      2.0155
    CORREC:  cpu time      3.2315: real time      3.2409
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6982: real time      7.7188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7201743E-07  (-0.2120780E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604738 magnetization       0.0671822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.34259412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88360485
  PAW double counting   =     84698.53483822   -92132.96228576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.39188910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931688 eV

  energy without entropy =    -1004.02931688  energy(sigma->0) =    -1004.02931688


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4603
    SETDIJ:  cpu time      1.7867: real time      1.7911
    TRIAL :  cpu time      2.0063: real time      2.0118
    CORREC:  cpu time      3.1896: real time      3.1982
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6004: real time      7.6210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7434573E-07  (-0.1732520E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604853 magnetization       0.0671823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.35150267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88415894
  PAW double counting   =     84698.51941201   -92132.94594072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.38445340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931680 eV

  energy without entropy =    -1004.02931680  energy(sigma->0) =    -1004.02931680


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.7660: real time      1.7706
    TRIAL :  cpu time      2.0735: real time      2.0791
    CORREC:  cpu time      3.2199: real time      3.2283
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6739: real time      7.6942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7303606E-07  (-0.1440613E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604924 magnetization       0.0671825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.35910634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88463040
  PAW double counting   =     84698.50663173   -92132.93232301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37815855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931673 eV

  energy without entropy =    -1004.02931673  energy(sigma->0) =    -1004.02931673


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4569
    SETDIJ:  cpu time      1.8049: real time      1.8095
    TRIAL :  cpu time      1.9993: real time      2.0047
    CORREC:  cpu time      3.2139: real time      3.2223
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6334: real time      7.6538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6878690E-07  (-0.1210724E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604960 magnetization       0.0671826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.36568555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88503747
  PAW double counting   =     84698.49588578   -92132.92079575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37276764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931666 eV

  energy without entropy =    -1004.02931666  energy(sigma->0) =    -1004.02931666


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4797
    SETDIJ:  cpu time      1.7641: real time      1.7685
    TRIAL :  cpu time      2.0057: real time      2.0112
    CORREC:  cpu time      3.2612: real time      3.2699
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6685: real time      7.6893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6417395E-07  (-0.1035931E-06)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604969 magnetization       0.0671827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.37142770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88539203
  PAW double counting   =     84698.48679947   -92132.91097160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.36811783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931659 eV

  energy without entropy =    -1004.02931659  energy(sigma->0) =    -1004.02931659


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.7714: real time      1.7759
    TRIAL :  cpu time      2.0048: real time      2.0102
    CORREC:  cpu time      3.1510: real time      3.1593
    EDDIAG:  cpu time      0.5360: real time      0.5376
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      8.0782: real time      8.0996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5921174E-07  (-0.9146712E-07)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604958 magnetization       0.0671826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93732635
  Ewald energy   TEWEN  =     -3207.96515892
  -Hartree energ DENC   =    -66427.37650650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88570520
  PAW double counting   =     84698.47899676   -92132.90246266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.36405838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02931654 eV

  energy without entropy =    -1004.02931654  energy(sigma->0) =    -1004.02931654


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


  average scaling for gradient   0.4151


 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 -87.1290       2 -54.9159       3 -51.8362       4 -55.1672       5 -55.0955
       6 -51.3964       7 -50.6125       8 -52.0741       9 -50.3840      10-103.9001
      11-105.1509      12-103.9402      13-104.8640      14-105.4034      15-103.9361
      16-105.2340      17-106.2705      18-105.7676      19-105.6604      20-105.4746
      21-105.5356      22-104.8562      23-105.5402      24 -85.5184      25 -85.5372
      26 -86.2714      27 -85.4507      28 -85.3621      29 -85.6668      30 -85.2556
      31 -83.8278      32 -87.2046      33 -85.5768      34 -84.4439      35 -85.3357
      36 -85.5753      37 -86.3134      38-126.0763      39-124.4212      40-125.7572
      41-126.6591      42-127.7308      43-125.5870      44-125.4807      45-125.0364
      46-122.4725      47-123.3754      48-127.2678      49-125.3266      50-125.7037
      51-125.6061      52-125.3713      53-124.9020      54-124.2580      55-123.0693
      56-123.3423      57-122.9797      58-125.4696      59-126.4659      60-126.9954
      61-125.5157      62-125.4379      63-125.3689      64-124.2801      65-125.4160
      66-124.9938      67-125.1674      68-125.5123      69-122.5421      70-125.4896
      71-127.5962      72-122.8030      73-126.2609      74-123.6598      75-123.5776
      76-125.3359      77-127.6261      78-126.8486      79-126.7829      80-122.9012
      81-126.9894      82-124.3527      83-122.5695      84-125.9653      85-123.6344
      86-125.5734      87-125.8503      88-125.3919      89-125.5878      90-124.0475
      91-125.5264      92-123.7325      93-123.5626      94-126.8650      95-127.0358
      96-125.4654      97-125.4075      98-124.0446      99-124.9038     100-126.0336
     101-125.3194     102-126.8482     103-126.8123     104-127.1397     105-122.3729
     106-123.8833     107-125.6776     108-124.6970     109-123.2724
 
 
 
 E-fermi :   0.4826     XC(G=0):  -6.6540     alpha+bet : -6.1432

 Fermi energy:         0.4826446574

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1275      1.00000
      2    -141.0519      1.00000
      3    -140.8731      1.00000
      4    -138.0076      1.00000
      5    -137.7599      1.00000
      6    -137.3292      1.00000
      7    -136.5383      1.00000
      8    -136.3127      1.00000
      9    -114.5318      1.00000
     10    -107.0975      1.00000
     11    -106.5918      1.00000
     12    -106.4830      1.00000
     13    -106.3651      1.00000
     14    -106.3564      1.00000
     15    -106.3003      1.00000
     16    -106.2272      1.00000
     17    -106.0566      1.00000
     18    -105.9733      1.00000
     19    -105.6879      1.00000
     20    -105.6783      1.00000
     21    -104.7665      1.00000
     22    -104.7598      1.00000
     23    -104.7232      1.00000
     24     -95.3729      1.00000
     25     -95.3454      1.00000
     26     -95.3273      1.00000
     27     -95.2893      1.00000
     28     -95.2761      1.00000
     29     -95.2471      1.00000
     30     -95.1224      1.00000
     31     -95.0853      1.00000
     32     -95.0724      1.00000
     33     -92.3007      1.00000
     34     -92.1915      1.00000
     35     -92.1772      1.00000
     36     -92.0552      1.00000
     37     -91.9408      1.00000
     38     -91.9247      1.00000
     39     -91.5773      1.00000
     40     -91.5357      1.00000
     41     -91.5188      1.00000
     42     -90.7802      1.00000
     43     -90.7537      1.00000
     44     -90.7238      1.00000
     45     -90.5396      1.00000
     46     -90.5250      1.00000
     47     -90.5154      1.00000
     48     -70.4883      1.00000
     49     -70.4484      1.00000
     50     -70.3447      1.00000
     51     -66.8635      1.00000
     52     -66.8204      1.00000
     53     -66.7915      1.00000
     54     -66.3445      1.00000
     55     -66.3301      1.00000
     56     -66.2863      1.00000
     57     -66.2448      1.00000
     58     -66.2156      1.00000
     59     -66.1746      1.00000
     60     -66.1200      1.00000
     61     -66.1163      1.00000
     62     -66.1117      1.00000
     63     -66.1023      1.00000
     64     -66.0750      1.00000
     65     -66.0487      1.00000
     66     -66.0339      1.00000
     67     -66.0283      1.00000
     68     -65.9790      1.00000
     69     -65.9773      1.00000
     70     -65.9688      1.00000
     71     -65.9212      1.00000
     72     -65.8351      1.00000
     73     -65.7833      1.00000
     74     -65.7381      1.00000
     75     -65.7362      1.00000
     76     -65.7156      1.00000
     77     -65.6484      1.00000
     78     -65.4456      1.00000
     79     -65.4372      1.00000
     80     -65.4187      1.00000
     81     -65.4151      1.00000
     82     -65.3917      1.00000
     83     -65.3598      1.00000
     84     -64.5441      1.00000
     85     -64.5352      1.00000
     86     -64.4988      1.00000
     87     -64.4858      1.00000
     88     -64.4850      1.00000
     89     -64.4566      1.00000
     90     -64.4415      1.00000
     91     -64.4374      1.00000
     92     -64.4121      1.00000
     93     -26.5517      1.00000
     94     -25.9295      1.00000
     95     -25.7111      1.00000
     96     -25.2530      1.00000
     97     -25.1537      1.00000
     98     -25.0401      1.00000
     99     -24.9957      1.00000
    100     -24.8707      1.00000
    101     -24.8056      1.00000
    102     -24.7226      1.00000
    103     -24.5974      1.00000
    104     -24.4614      1.00000
    105     -24.3796      1.00000
    106     -24.2149      1.00000
    107     -23.8199      1.00000
    108     -23.7874      1.00000
    109     -23.7243      1.00000
    110     -23.3898      1.00000
    111     -23.2406      1.00000
    112     -23.2024      1.00000
    113     -23.1891      1.00000
    114     -23.1304      1.00000
    115     -23.0396      1.00000
    116     -23.0292      1.00000
    117     -23.0024      1.00000
    118     -22.9966      1.00000
    119     -22.8549      1.00000
    120     -22.8239      1.00000
    121     -22.7164      1.00000
    122     -22.6576      1.00000
    123     -22.5159      1.00000
    124     -22.3946      1.00000
    125     -22.3284      1.00000
    126     -22.3067      1.00000
    127     -22.2446      1.00000
    128     -22.2356      1.00000
    129     -22.1719      1.00000
    130     -22.1533      1.00000
    131     -22.1365      1.00000
    132     -22.1181      1.00000
    133     -22.0808      1.00000
    134     -22.0364      1.00000
    135     -22.0107      1.00000
    136     -21.9620      1.00000
    137     -21.9462      1.00000
    138     -21.8954      1.00000
    139     -21.7957      1.00000
    140     -21.7333      1.00000
    141     -21.4677      1.00000
    142     -21.3228      1.00000
    143     -21.1785      1.00000
    144     -21.1230      1.00000
    145     -20.8671      1.00000
    146     -20.8148      1.00000
    147     -20.7720      1.00000
    148     -20.6874      1.00000
    149     -20.6763      1.00000
    150     -20.3616      1.00000
    151     -20.1129      1.00000
    152     -20.0575      1.00000
    153     -19.9506      1.00000
    154     -19.9024      1.00000
    155     -19.8039      1.00000
    156     -19.7218      1.00000
    157     -19.5446      1.00000
    158     -19.3173      1.00000
    159     -19.2845      1.00000
    160     -19.0188      1.00000
    161     -18.9770      1.00000
    162     -18.8347      1.00000
    163     -18.7494      1.00000
    164     -18.5074      1.00000
    165     -15.0490      1.00000
    166     -14.3951      1.00000
    167     -14.0141      1.00000
    168     -13.8151      1.00000
    169     -13.3568      1.00000
    170     -12.8416      1.00000
    171     -12.7986      1.00000
    172     -12.6393      1.00000
    173     -12.4907      1.00000
    174     -12.4095      1.00000
    175     -12.1158      1.00000
    176     -11.9526      1.00000
    177     -11.5833      1.00000
    178     -11.4941      1.00000
    179     -11.3597      1.00000
    180     -11.2990      1.00000
    181     -10.9585      1.00000
    182     -10.8328      1.00000
    183     -10.6876      1.00000
    184     -10.6360      1.00000
    185     -10.5303      1.00000
    186     -10.4444      1.00000
    187     -10.4314      1.00000
    188     -10.3136      1.00000
    189     -10.1741      1.00000
    190     -10.1190      1.00000
    191      -9.9987      1.00000
    192      -9.8946      1.00000
    193      -9.8106      1.00000
    194      -9.7388      1.00000
    195      -9.6215      1.00000
    196      -9.5735      1.00000
    197      -9.4282      1.00000
    198      -9.3283      1.00000
    199      -9.2916      1.00000
    200      -9.1747      1.00000
    201      -9.1242      1.00000
    202      -9.0506      1.00000
    203      -8.9920      1.00000
    204      -8.9433      1.00000
    205      -8.9075      1.00000
    206      -8.8850      1.00000
    207      -8.8334      1.00000
    208      -8.7898      1.00000
    209      -8.7695      1.00000
    210      -8.6619      1.00000
    211      -8.6287      1.00000
    212      -8.5872      1.00000
    213      -8.5058      1.00000
    214      -8.4755      1.00000
    215      -8.4609      1.00000
    216      -8.2672      1.00000
    217      -8.2164      1.00000
    218      -8.0553      1.00000
    219      -7.9712      1.00000
    220      -7.9515      1.00000
    221      -7.8770      1.00000
    222      -7.8442      1.00000
    223      -7.7515      1.00000
    224      -7.6884      1.00000
    225      -7.6300      1.00000
    226      -7.6022      1.00000
    227      -7.5778      1.00000
    228      -7.5339      1.00000
    229      -7.4989      1.00000
    230      -7.4395      1.00000
    231      -7.3951      1.00000
    232      -7.3705      1.00000
    233      -7.3475      1.00000
    234      -7.2873      1.00000
    235      -7.1240      1.00000
    236      -6.9911      1.00000
    237      -6.9052      1.00000
    238      -6.8611      1.00000
    239      -6.8205      1.00000
    240      -6.7689      1.00000
    241      -6.7301      1.00000
    242      -6.6926      1.00000
    243      -6.6763      1.00000
    244      -6.6143      1.00000
    245      -6.5981      1.00000
    246      -6.5330      1.00000
    247      -6.5172      1.00000
    248      -6.4528      1.00000
    249      -6.4109      1.00000
    250      -6.3747      1.00000
    251      -6.3648      1.00000
    252      -6.3229      1.00000
    253      -6.2987      1.00000
    254      -6.2666      1.00000
    255      -6.2118      1.00000
    256      -6.2043      1.00000
    257      -6.1775      1.00000
    258      -6.1103      1.00000
    259      -6.1067      1.00000
    260      -6.0817      1.00000
    261      -6.0536      1.00000
    262      -6.0286      1.00000
    263      -6.0112      1.00000
    264      -5.9886      1.00000
    265      -5.9341      1.00000
    266      -5.9106      1.00000
    267      -5.8952      1.00000
    268      -5.8658      1.00000
    269      -5.8607      1.00000
    270      -5.8266      1.00000
    271      -5.7994      1.00000
    272      -5.7744      1.00000
    273      -5.7712      1.00000
    274      -5.7247      1.00000
    275      -5.6936      1.00000
    276      -5.6378      1.00000
    277      -5.6079      1.00000
    278      -5.5960      1.00000
    279      -5.5844      1.00000
    280      -5.5677      1.00000
    281      -5.5331      1.00000
    282      -5.5142      1.00000
    283      -5.4988      1.00000
    284      -5.4637      1.00000
    285      -5.4348      1.00000
    286      -5.3936      1.00000
    287      -5.3738      1.00000
    288      -5.3660      1.00000
    289      -5.3626      1.00000
    290      -5.3303      1.00000
    291      -5.3085      1.00000
    292      -5.2926      1.00000
    293      -5.2605      1.00000
    294      -5.2502      1.00000
    295      -5.2383      1.00000
    296      -5.1906      1.00000
    297      -5.1058      1.00000
    298      -5.0389      1.00000
    299      -5.0329      1.00000
    300      -4.9933      1.00000
    301      -4.9463      1.00000
    302      -4.8563      1.00000
    303      -4.8058      1.00000
    304      -4.7610      1.00000
    305      -4.7481      1.00000
    306      -4.6997      1.00000
    307      -4.6612      1.00000
    308      -4.5813      1.00000
    309      -4.5580      1.00000
    310      -4.5174      1.00000
    311      -4.5071      1.00000
    312      -4.4543      1.00000
    313      -4.4400      1.00000
    314      -4.4252      1.00000
    315      -4.3838      1.00000
    316      -4.3714      1.00000
    317      -4.3647      1.00000
    318      -4.3545      1.00000
    319      -4.3088      1.00000
    320      -4.2577      1.00000
    321      -4.2125      1.00000
    322      -4.1921      1.00000
    323      -4.1507      1.00000
    324      -4.1267      1.00000
    325      -4.0903      1.00000
    326      -4.0688      1.00000
    327      -4.0525      1.00000
    328      -3.9881      1.00000
    329      -3.9617      1.00000
    330      -3.9269      1.00000
    331      -3.9220      1.00000
    332      -3.9137      1.00000
    333      -3.8981      1.00000
    334      -3.8684      1.00000
    335      -3.8435      1.00000
    336      -3.8327      1.00000
    337      -3.8097      1.00000
    338      -3.7963      1.00000
    339      -3.7305      1.00000
    340      -3.7207      1.00000
    341      -3.7064      1.00000
    342      -3.6659      1.00000
    343      -3.6216      1.00000
    344      -3.6008      1.00000
    345      -3.5361      1.00000
    346      -3.4875      1.00000
    347      -3.4636      1.00000
    348      -3.3927      1.00000
    349      -3.3281      1.00000
    350      -3.2337      1.00000
    351      -3.2016      1.00000
    352      -3.1690      1.00000
    353      -3.1617      1.00000
    354      -3.1093      1.00000
    355      -3.0827      1.00000
    356      -3.0499      1.00000
    357      -3.0168      1.00000
    358      -2.9435      1.00000
    359      -2.8775      1.00000
    360      -2.8664      1.00000
    361      -2.7857      1.00000
    362      -2.7655      1.00000
    363      -2.6995      1.00000
    364      -2.5896      1.00000
    365      -2.5722      1.00000
    366      -2.5569      1.00000
    367      -2.4969      1.00000
    368      -2.4726      1.00000
    369      -2.4246      1.00000
    370      -2.3835      1.00000
    371      -2.2233      1.00000
    372      -2.2067      1.00000
    373      -2.1509      1.00000
    374      -2.0024      1.00000
    375      -1.8646      1.00000
    376      -1.7865      1.00000
    377      -1.7011      1.00000
    378      -1.4985      1.00000
    379      -1.3953      1.00000
    380      -1.1455      1.00000
    381      -1.0482      1.00000
    382      -1.0220      1.00000
    383      -0.9889      1.00000
    384      -0.8349      1.00000
    385      -0.7735      1.00000
    386       0.1470      1.00000
    387       3.3282      0.00000
    388       3.7374      0.00000
    389       4.1564      0.00000
    390       4.1867      0.00000
    391       4.4860      0.00000
    392       4.6619      0.00000
    393       4.7381      0.00000
    394       4.8820      0.00000
    395       5.0381      0.00000
    396       5.1395      0.00000
    397       5.2340      0.00000
    398       5.2515      0.00000
    399       5.2879      0.00000
    400       5.3930      0.00000
    401       5.4623      0.00000
    402       5.5164      0.00000
    403       5.5699      0.00000
    404       5.6323      0.00000
    405       5.6606      0.00000
    406       5.6976      0.00000
    407       5.7566      0.00000
    408       5.7727      0.00000
    409       5.8957      0.00000
    410       5.9520      0.00000
    411       6.0401      0.00000
    412       6.0697      0.00000
    413       6.1188      0.00000
    414       6.1230      0.00000
    415       6.1331      0.00000
    416       6.1640      0.00000
    417       6.1916      0.00000
    418       6.2742      0.00000
    419       6.3550      0.00000
    420       6.4177      0.00000
    421       6.4275      0.00000
    422       6.4813      0.00000
    423       6.5352      0.00000
    424       6.5530      0.00000
    425       6.5682      0.00000
    426       6.6561      0.00000
    427       6.7525      0.00000
    428       6.8093      0.00000
    429       6.8596      0.00000
    430       6.8979      0.00000
    431       6.9115      0.00000
    432       6.9514      0.00000
    433       6.9647      0.00000
    434       7.0054      0.00000
    435       7.0545      0.00000
    436       7.1033      0.00000
    437       7.1102      0.00000
    438       7.1292      0.00000
    439       7.1933      0.00000
    440       7.2371      0.00000
    441       7.2719      0.00000
    442       7.2948      0.00000
    443       7.3207      0.00000
    444       7.3715      0.00000
    445       7.4082      0.00000
    446       7.4290      0.00000
    447       7.4640      0.00000
    448       7.4775      0.00000
    449       7.4993      0.00000
    450       7.5407      0.00000
    451       7.5467      0.00000
    452       7.5951      0.00000
    453       7.6031      0.00000
    454       7.6408      0.00000
    455       7.6640      0.00000
    456       7.7035      0.00000
    457       7.7304      0.00000
    458       7.7533      0.00000
    459       7.7920      0.00000
    460       7.7986      0.00000
    461       7.8428      0.00000
    462       7.8508      0.00000
    463       7.8831      0.00000
    464       7.9267      0.00000
    465       7.9315      0.00000
    466       7.9714      0.00000
    467       8.0032      0.00000
    468       8.0567      0.00000
    469       8.0782      0.00000
    470       8.0917      0.00000
    471       8.1139      0.00000
    472       8.1535      0.00000
    473       8.1892      0.00000
    474       8.1987      0.00000
    475       8.2008      0.00000
    476       8.2432      0.00000
    477       8.2665      0.00000
    478       8.3238      0.00000
    479       8.3377      0.00000
    480       8.3859      0.00000
    481       8.4054      0.00000
    482       8.4599      0.00000
    483       8.4765      0.00000
    484       8.4961      0.00000
    485       8.5368      0.00000
    486       8.5585      0.00000
    487       8.6589      0.00000
    488       8.6700      0.00000
    489       8.6928      0.00000
    490       8.7151      0.00000
    491       8.7837      0.00000
    492       8.7948      0.00000
    493       8.8099      0.00000
    494       8.8536      0.00000
    495       8.8851      0.00000
    496       8.9081      0.00000
    497       8.9724      0.00000
    498       8.9931      0.00000
    499       9.0182      0.00000
    500       9.0551      0.00000
    501       9.0929      0.00000
    502       9.1275      0.00000
    503       9.1739      0.00000
    504       9.1779      0.00000
    505       9.2121      0.00000
    506       9.2423      0.00000
    507       9.2861      0.00000
    508       9.3336      0.00000
    509       9.3772      0.00000
    510       9.4152      0.00000
    511       9.4323      0.00000
    512       9.4984      0.00000
    513       9.5040      0.00000
    514       9.5686      0.00000
    515       9.5961      0.00000
    516       9.6373      0.00000
    517       9.6618      0.00000
    518       9.6776      0.00000
    519       9.7358      0.00000
    520       9.8048      0.00000
 Fermi energy:         0.4826446574

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1265      1.00000
      2    -141.0519      1.00000
      3    -140.8732      1.00000
      4    -138.0076      1.00000
      5    -137.7599      1.00000
      6    -137.3292      1.00000
      7    -136.5383      1.00000
      8    -136.3127      1.00000
      9    -114.4293      1.00000
     10    -107.0975      1.00000
     11    -106.5917      1.00000
     12    -106.4830      1.00000
     13    -106.3651      1.00000
     14    -106.3564      1.00000
     15    -106.3003      1.00000
     16    -106.2272      1.00000
     17    -106.0566      1.00000
     18    -105.9733      1.00000
     19    -105.6879      1.00000
     20    -105.6783      1.00000
     21    -104.7665      1.00000
     22    -104.7598      1.00000
     23    -104.7232      1.00000
     24     -95.3719      1.00000
     25     -95.3439      1.00000
     26     -95.3266      1.00000
     27     -95.2892      1.00000
     28     -95.2761      1.00000
     29     -95.2471      1.00000
     30     -95.1225      1.00000
     31     -95.0855      1.00000
     32     -95.0724      1.00000
     33     -92.3007      1.00000
     34     -92.1915      1.00000
     35     -92.1772      1.00000
     36     -92.0552      1.00000
     37     -91.9408      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
-79.891  16.174 -16.366   0.022   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.002   0.004
-16.366  -6.568  15.452   0.000   0.000  -0.002   0.003   0.004
  0.022   0.001   0.000 -73.655  -0.005  -0.029 -64.211  -0.002
  0.042   0.002   0.000  -0.005 -73.591   0.003  -0.002 -64.155
 -0.052   0.000  -0.002  -0.029   0.003 -73.629  -0.027  -0.001
  0.019   0.002   0.003 -64.211  -0.002  -0.027 -56.031   0.000
  0.036   0.004   0.004  -0.002 -64.155  -0.001   0.000 -55.983
 -0.045  -0.002  -0.004  -0.027  -0.001 -64.186  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.018   0.004   4.800  -0.022
 -0.010  -0.021   0.047  -0.018   8.345   0.029  -0.022   4.811
  0.001   0.021  -0.040   0.004   0.029   8.319   0.011   0.037
 -0.036  -0.004  -0.014  -0.035   0.004   0.012  -0.033   0.002
 -0.001   0.010   0.005   0.025   0.010   0.004   0.024   0.010
  0.032  -0.005   0.007  -0.010   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.017   0.003   0.010  -0.015  -0.003  -0.036  -0.012  -0.001
  0.003  -0.002   0.068   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.072   0.040  -0.023   0.013   0.017  -0.029   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.005   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.005   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.005   0.016   0.011  -0.006   0.013
  0.001   0.007   0.006   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.034   0.064  -0.075   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.005  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.561  -0.004  -0.013 -64.138   0.002
  0.064  -0.009   0.043  -0.004 -73.525   0.006   0.002 -64.102
 -0.075   0.011  -0.048  -0.013   0.006 -73.554  -0.017  -0.005
  0.031  -0.005   0.015 -64.138   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.102  -0.005   0.005 -55.937
 -0.067   0.011  -0.027  -0.017  -0.005 -64.124  -0.019  -0.011
  0.024  -0.002  -0.026   8.384  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.305   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.016
  0.020   0.003  -0.007  -0.008   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.051   0.046  -0.008  -0.042
  0.007   0.020  -0.024  -0.007   0.007  -0.045  -0.005   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.051  -0.011  -0.056
 -0.060  -0.027   0.019  -0.017   0.006  -0.047  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.030  -0.002   0.014
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.041   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.211  -0.000   0.030   0.057   0.002  -0.033  -0.062  -0.002   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.338   0.329  -0.408  -0.375  -0.352   0.437   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.625  -0.579  -0.352  -0.681   0.620   0.009   0.020  -0.016  -0.002   0.026   0.054  -0.045
 -0.002   0.002   0.003  -0.408  -0.579   2.838   0.437   0.620  -0.911  -0.011  -0.016   0.026   0.059  -0.015   0.043   0.082
 -0.001  -0.033   0.001  -0.375  -0.352   0.437   0.418   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.681   0.620   0.377   0.745  -0.664  -0.010  -0.020   0.017   0.002  -0.029  -0.059   0.049
  0.002  -0.002  -0.003   0.437   0.620  -0.911  -0.469  -0.664   0.992   0.012   0.017  -0.026  -0.065   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.059   0.046   0.002  -0.065  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.026  -0.015  -0.051  -0.029   0.017   0.001   0.001  -0.001   0.026   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.012  -0.045   0.082   0.013   0.049  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.920
 -0.000  -0.110   0.000  -0.002   0.007  -0.060   0.002  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.029  -0.056   0.064   0.001   0.001  -0.002   0.006  -0.005   0.000  -0.004
 -0.000   0.016   0.000  -0.008  -0.017   0.031   0.008   0.019  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.003  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.008  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.014   0.026   0.012   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.026  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.027  -0.011  -0.006  -0.020   0.012   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.024  -0.000  -0.000   0.001  -0.003  -0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.491  -0.001   0.255   0.371  -0.413  -0.278  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.027  -0.160
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.255  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.075  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.255  -0.263  -0.176  -0.278   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.126
 -0.001  -0.413   0.001  -0.180  -0.263   0.317   0.198   0.290  -0.346  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.278   0.001  -0.137  -0.176   0.198   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.011   0.052
 -0.001  -0.405   0.001  -0.176  -0.278   0.290   0.194   0.303  -0.320  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.137
  0.001   0.450  -0.001   0.198   0.290  -0.346  -0.219  -0.320   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.075   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.027  -0.000  -0.010   0.068   0.015   0.011  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.160   0.001  -0.048  -0.126   0.137   0.052   0.137  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.071  -0.001  -0.013   0.035  -0.093   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.000  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.006
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.007  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
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  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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.3023: real time      0.3030
    STRESS:  cpu time      3.0204: real time      3.0283
    FORCOR:  cpu time      0.4175: real time      0.4185
    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   999.93733   999.93733   999.93733
  Ewald    2336.66287  -102.55231 -5442.42130  -157.01762   577.24112 -1684.10190
  Hartree 25120.67662 23006.86865 18299.83583  -210.20138   544.83489 -1631.79331
  E(xc)   -4579.31221 -4579.36570 -4578.24702    -0.56033     0.34543    -0.33040
  Local  -42848.01387-38298.77199-28251.46596   368.93944 -1122.56398  3311.92974
  n-local   444.36101   431.43525   420.96850     8.56048    -5.24352     3.67749
  augment  3755.63933  3756.57994  3758.30667    -0.75286    -0.45912     1.27888
  Kinetic 14770.30565 14786.07191 14792.89760    -9.01887     5.84896    -0.85063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.25673     0.20308    -0.18837    -0.05114     0.00378    -0.19012
  in kB       0.17968     0.14213    -0.13184    -0.03579     0.00265    -0.13306
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.18
      direct lattice vectors                 reciprocal lattice vectors
    13.684395643  0.207829077  0.077257932     0.072451847  0.041121955 -0.000078578
    -6.662295043 11.737917818 -0.120222664    -0.001286739  0.084470647  0.000683345
     0.079521681 -0.113105032 14.131043493    -0.000407059  0.000493827  0.070772426

  length of vectors
    13.686191794 13.497382836 14.131719876     0.083308412  0.084483211  0.070775319


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.236E+03 0.115E+03   0.309E+03 -.238E+03 -.118E+03   -.125E+01 0.199E+01 0.286E+01
   -.113E+02 0.402E+03 0.304E+03   0.437E+01 -.402E+03 -.302E+03   0.692E+01 -.408E+00 -.112E+01
   -.633E+02 -.241E+03 -.184E+03   0.627E+02 0.252E+03 0.186E+03   0.620E+00 -.116E+02 -.198E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.205E+01 -.374E+01 -.814E+00
   0.169E+03 0.217E+03 -.175E+03   -.166E+03 -.218E+03 0.171E+03   -.352E+01 0.142E+01 0.370E+01
   0.920E+02 -.575E+03 -.342E+03   -.946E+02 0.579E+03 0.344E+03   0.258E+01 -.446E+01 -.205E+01
   -.255E+03 -.135E+03 0.205E+03   0.257E+03 0.137E+03 -.206E+03   -.220E+01 -.169E+01 0.177E+01
   0.539E+01 0.336E+03 0.282E+03   -.155E+02 -.328E+03 -.273E+03   0.101E+02 -.809E+01 -.899E+01
   0.551E+02 0.301E+03 0.188E+03   -.546E+02 -.299E+03 -.185E+03   -.608E+00 -.138E+01 -.230E+01
   -.139E+03 -.234E+03 0.142E+03   0.137E+03 0.227E+03 -.144E+03   0.179E+01 0.627E+01 0.143E+01
   0.307E+02 0.285E+03 0.136E+03   -.186E+02 -.287E+03 -.137E+03   -.122E+02 0.207E+01 0.163E+01
   -.202E+03 -.405E+02 -.251E+03   0.210E+03 0.337E+02 0.249E+03   -.786E+01 0.680E+01 0.210E+01
   0.130E+01 -.287E+03 -.159E+03   -.653E+01 0.283E+03 0.159E+03   0.521E+01 0.401E+01 -.181E+00
   0.215E+03 -.543E+02 0.273E+03   -.216E+03 0.563E+02 -.265E+03   0.120E+01 -.206E+01 -.833E+01
   -.227E+03 -.135E+03 0.172E+03   0.226E+03 0.135E+03 -.179E+03   0.120E+01 -.436E-01 0.679E+01
   0.287E+02 0.246E+03 0.240E+03   -.247E+02 -.252E+03 -.242E+03   -.391E+01 0.545E+01 0.179E+01
   -.310E+03 0.259E+03 -.243E+03   0.311E+03 -.262E+03 0.249E+03   -.251E+00 0.203E+01 -.559E+01
   -.273E+03 0.814E+02 -.227E+03   0.273E+03 -.855E+02 0.219E+03   0.244E+00 0.419E+01 0.768E+01
   0.375E+03 -.254E+03 0.382E+03   -.374E+03 0.258E+03 -.371E+03   -.136E+01 -.346E+01 -.106E+02
   0.342E+03 -.113E+03 0.144E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.272E+01 0.743E+01
   -.148E+03 -.482E+03 -.277E+03   0.139E+03 0.483E+03 0.279E+03   0.902E+01 -.842E+00 -.206E+01
   0.437E+03 0.212E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.591E+01 -.637E+01 -.579E+01
   0.875E+02 -.273E+03 -.305E+03   -.866E+02 0.271E+03 0.292E+03   -.891E+00 0.271E+01 0.127E+02
   0.154E+03 0.142E+03 -.110E+03   -.155E+03 -.141E+03 0.115E+03   0.148E+01 -.114E+01 -.569E+01
   0.977E+02 0.471E+02 -.925E+02   -.950E+02 -.515E+02 0.894E+02   -.283E+01 0.461E+01 0.316E+01
   -.542E+02 -.120E+03 -.777E+02   0.586E+02 0.122E+03 0.742E+02   -.462E+01 -.164E+01 0.358E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.118E+03 -.157E+03   0.395E+01 -.295E+01 -.319E+01
   0.845E+02 -.790E+02 0.981E+02   -.851E+02 0.791E+02 -.104E+03   0.585E+00 -.138E+00 0.647E+01
   -.159E+03 0.818E+02 -.135E+03   0.160E+03 -.811E+02 0.141E+03   -.474E+00 -.722E+00 -.624E+01
   -.721E+02 0.133E+03 -.106E+03   0.680E+02 -.132E+03 0.101E+03   0.428E+01 -.116E+01 0.563E+01
   -.668E+02 0.785E+02 -.117E+03   0.660E+02 -.792E+02 0.115E+03   0.855E+00 0.727E+00 0.129E+01
   0.425E+01 0.179E+03 0.109E+03   -.366E+01 -.180E+03 -.104E+03   -.647E+00 0.620E+00 -.516E+01
   -.148E+03 -.117E+03 0.129E+03   0.146E+03 0.122E+03 -.128E+03   0.277E+01 -.476E+01 -.150E+01
   -.129E+03 -.445E+02 0.807E+02   0.130E+03 0.421E+02 -.803E+02   -.101E+01 0.253E+01 -.460E+00
   0.141E+03 0.126E+02 -.999E+02   -.135E+03 -.178E+02 0.983E+02   -.610E+01 0.541E+01 0.173E+01
   0.494E+02 -.857E+02 0.892E+02   -.474E+02 0.854E+02 -.955E+02   -.210E+01 0.290E+00 0.652E+01
   0.815E+02 0.992E+02 -.602E+02   -.798E+02 -.947E+02 0.623E+02   -.184E+01 -.475E+01 -.225E+01
   -.147E+03 0.226E+03 -.147E+03   0.186E+03 -.224E+03 0.150E+03   -.393E+02 -.168E+01 -.242E+01
   0.732E+02 0.477E+02 -.378E+03   -.662E+02 -.576E+02 0.386E+03   -.699E+01 0.100E+02 -.803E+01
   0.743E+02 0.120E+02 -.344E+03   -.552E+02 0.366E-02 0.366E+03   -.192E+02 -.121E+02 -.217E+02
   0.372E+01 -.185E+03 0.420E+03   0.111E+02 0.189E+03 -.444E+03   -.149E+02 -.388E+01 0.248E+02
   0.111E+03 0.954E+02 0.361E+03   -.113E+03 -.798E+02 -.386E+03   0.249E+01 -.156E+02 0.251E+02
   0.406E+02 -.136E+03 -.294E+03   -.170E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.937E+02 -.117E+03 0.273E+03   0.115E+03 0.979E+02 -.290E+03   -.210E+02 0.192E+02 0.171E+02
   0.807E+02 -.159E+03 -.189E+03   -.512E+02 0.177E+03 0.194E+03   -.296E+02 -.180E+02 -.484E+01
   0.265E+03 -.245E+03 0.176E+03   -.285E+03 0.263E+03 -.179E+03   0.204E+02 -.177E+02 0.254E+01
   0.196E+03 -.188E+03 0.129E+03   -.210E+03 0.210E+03 -.128E+03   0.145E+02 -.215E+02 -.962E+00
   -.209E+03 -.500E+02 -.281E+03   0.215E+03 0.380E+02 0.304E+03   -.581E+01 0.121E+02 -.229E+02
   -.650E+02 -.118E+03 0.301E+03   0.862E+02 0.104E+03 -.322E+03   -.213E+02 0.147E+02 0.211E+02
   -.551E+02 0.511E+02 -.364E+03   0.368E+02 -.328E+02 0.383E+03   0.183E+02 -.183E+02 -.193E+02
   -.636E+02 0.190E+01 0.357E+03   0.395E+02 -.112E+02 -.376E+03   0.242E+02 0.938E+01 0.188E+02
   0.130E+03 0.153E+03 -.375E+03   -.148E+03 -.142E+03 0.404E+03   0.188E+02 -.116E+02 -.291E+02
   -.934E+02 0.566E+02 0.146E+03   0.729E+02 -.612E+02 -.150E+03   0.206E+02 0.469E+01 0.469E+01
   0.961E+02 0.117E+03 -.331E+03   -.114E+03 -.104E+03 0.353E+03   0.178E+02 -.136E+02 -.225E+02
   0.114E+03 0.161E+03 0.431E+03   -.118E+03 -.169E+03 -.456E+03   0.390E+01 0.877E+01 0.244E+02
   -.146E+03 -.631E+02 -.238E+03   0.143E+03 0.610E+02 0.260E+03   0.299E+01 0.215E+01 -.220E+02
   -.201E+02 -.212E+03 -.169E+03   0.137E+02 0.214E+03 0.182E+03   0.642E+01 -.214E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.153E+03   0.232E+02 0.294E+02 0.260E+01
   -.716E+02 0.496E+03 0.730E+02   0.899E+02 -.523E+03 -.693E+02   -.184E+02 0.271E+02 -.372E+01
   -.363E+03 -.266E+03 0.744E+02   0.370E+03 0.294E+03 -.674E+02   -.689E+01 -.278E+02 -.700E+01
   0.367E+03 -.189E+02 0.986E+02   -.393E+03 -.279E+01 -.942E+02   0.264E+02 0.217E+02 -.437E+01
   -.188E+03 0.348E+03 0.215E+02   0.221E+03 -.364E+03 -.145E+02   -.332E+02 0.164E+02 -.698E+01
   0.380E+03 -.124E+03 -.926E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.113E+02 -.245E+02
   -.678E+02 0.384E+03 -.792E+02   0.899E+02 -.403E+03 0.967E+02   -.222E+02 0.191E+02 -.175E+02
   0.131E+03 -.392E+03 0.756E+02   -.156E+03 0.406E+03 -.964E+02   0.247E+02 -.136E+02 0.208E+02
   -.402E+03 0.109E+03 -.594E+01   0.428E+03 -.976E+02 -.831E+01   -.263E+02 -.118E+02 0.143E+02
   0.203E+03 -.332E+03 -.741E+02   -.238E+03 0.345E+03 0.717E+02   0.357E+02 -.127E+02 0.234E+01
   0.641E+02 -.395E+03 0.269E+02   -.910E+02 0.414E+03 -.419E+02   0.269E+02 -.185E+02 0.151E+02
   -.343E+03 -.295E+03 -.238E+03   0.358E+03 0.313E+03 0.254E+03   -.154E+02 -.178E+02 -.158E+02
   -.399E+03 0.501E+01 -.246E+02   0.428E+03 0.132E+02 0.141E+02   -.290E+02 -.183E+02 0.104E+02
   0.302E+03 0.322E+03 -.224E+02   -.309E+03 -.352E+03 0.126E+02   0.796E+01 0.302E+02 0.985E+01
   0.140E+03 0.182E+03 0.118E+03   -.141E+03 -.185E+03 -.127E+03   0.103E+01 0.274E+01 0.887E+01
   0.555E+02 0.203E+03 0.144E+03   -.780E+02 -.195E+03 -.141E+03   0.225E+02 -.750E+01 -.329E+01
   -.106E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.963E+01 -.961E+01 -.794E+01
   -.864E+02 -.424E+03 -.445E+03   0.907E+02 0.437E+03 0.464E+03   -.433E+01 -.134E+02 -.194E+02
   0.287E+03 0.243E+03 -.347E+03   -.314E+03 -.228E+03 0.368E+03   0.274E+02 -.154E+02 -.206E+02
   -.139E+03 0.246E+03 0.395E+03   0.127E+03 -.254E+03 -.423E+03   0.121E+02 0.747E+01 0.283E+02
   -.128E+03 -.258E+03 0.437E+03   0.136E+03 0.256E+03 -.466E+03   -.809E+01 0.230E+01 0.293E+02
   0.392E+02 0.232E+03 -.381E+03   -.460E+02 -.233E+03 0.411E+03   0.678E+01 0.446E+00 -.305E+02
   0.718E+02 0.404E+03 0.279E+03   -.731E+02 -.424E+03 -.291E+03   0.138E+01 0.199E+02 0.120E+02
   0.170E+03 0.101E+03 -.287E+03   -.185E+03 -.111E+03 0.319E+03   0.151E+02 0.968E+01 -.320E+02
   -.134E+03 -.139E+03 0.345E+03   0.151E+03 0.119E+03 -.369E+03   -.167E+02 0.205E+02 0.247E+02
   -.338E+03 -.800E+02 0.437E+03   0.356E+03 0.806E+02 -.461E+03   -.180E+02 -.621E+00 0.241E+02
   0.222E+02 -.174E+03 -.370E+03   0.228E+01 0.180E+03 0.398E+03   -.245E+02 -.616E+01 -.281E+02
   0.946E+02 0.314E+03 0.426E+03   -.102E+03 -.329E+03 -.448E+03   0.755E+01 0.155E+02 0.225E+02
   0.226E+03 -.879E+02 0.402E+03   -.216E+03 0.110E+03 -.421E+03   -.106E+02 -.218E+02 0.181E+02
   -.214E+03 0.583E+02 -.391E+03   0.203E+03 -.774E+02 0.411E+03   0.113E+02 0.192E+02 -.199E+02
   0.237E+03 -.601E+02 0.285E+03   -.235E+03 0.865E+02 -.301E+03   -.164E+01 -.264E+02 0.159E+02
   0.531E+02 0.423E+02 0.315E+03   -.336E+02 -.233E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.851E+02 -.475E+02 -.344E+03   0.697E+02 0.287E+02 0.363E+03   0.154E+02 0.188E+02 -.191E+02
   -.214E+03 0.926E+02 -.290E+03   0.212E+03 -.119E+03 0.306E+03   0.111E+01 0.264E+02 -.154E+02
   0.341E+03 -.349E+03 0.131E+03   -.362E+03 0.365E+03 -.140E+03   0.213E+02 -.166E+02 0.849E+01
   0.261E+03 -.515E+03 0.936E+02   -.269E+03 0.534E+03 -.984E+02   0.839E+01 -.186E+02 0.480E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.108E+01 0.855E+01 0.570E+01
   -.401E+03 0.231E+02 -.185E+03   0.418E+03 -.246E+02 0.179E+03   -.168E+02 0.150E+01 0.510E+01
   0.124E+03 0.152E+03 -.711E+02   -.128E+03 -.149E+03 0.445E+02   0.477E+01 -.336E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.308E+03 -.243E+03 0.795E+02   0.213E+02 0.138E+02 0.224E+02
   -.308E+03 -.507E+02 -.704E+02   0.326E+03 0.576E+02 0.461E+02   -.180E+02 -.689E+01 0.243E+02
   -.319E+03 -.304E+02 -.375E+02   0.334E+03 0.433E+02 0.857E+01   -.150E+02 -.129E+02 0.291E+02
   0.124E+03 -.249E+03 -.455E+02   -.131E+03 0.260E+03 0.179E+02   0.671E+01 -.104E+02 0.277E+02
   0.446E+03 0.272E+02 0.761E+02   -.462E+03 -.361E+02 -.498E+02   0.165E+02 0.893E+01 -.263E+02
   -.177E+03 0.361E+03 0.416E+02   0.184E+03 -.375E+03 -.142E+02   -.700E+01 0.136E+02 -.276E+02
   0.240E+03 0.170E+02 0.197E+03   -.249E+03 -.201E+02 -.194E+03   0.860E+01 0.308E+01 -.302E+01
   0.284E+03 0.321E+02 0.233E+01   -.312E+03 -.433E+02 -.652E+01   0.282E+02 0.112E+02 0.420E+01
   -.288E+03 0.360E+03 -.107E+03   0.303E+03 -.378E+03 0.115E+03   -.151E+02 0.183E+02 -.771E+01
   -.179E+03 0.451E+03 -.571E+02   0.186E+03 -.474E+03 0.630E+02   -.727E+01 0.233E+02 -.589E+01
   -.268E+03 -.328E+03 0.912E+02   0.280E+03 0.334E+03 -.668E+02   -.119E+02 -.604E+01 -.245E+02
   -.273E+03 -.263E+03 0.856E+02   0.293E+03 0.277E+03 -.649E+02   -.201E+02 -.142E+02 -.208E+02
   0.389E+02 -.319E+02 -.103E+03   -.472E+02 0.221E+02 0.106E+03   0.839E+01 0.985E+01 -.334E+01
 -----------------------------------------------------------------------------------------------
   0.302E+00 -.567E+01 0.816E+01   0.220E-12 0.675E-13 -.114E-12   -.208E+00 0.595E+01 -.833E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04651      8.03680      9.61898         0.005091     -0.010648     -0.015444
     -1.35930      5.19660      7.70071         0.002740     -0.045109     -0.013877
     12.09481      2.88961      1.48245         0.026606     -0.013323     -0.017700
      3.10329      7.83866      7.88996         0.026835     -0.054975      0.045961
      3.97539      3.98915      6.25422        -0.018115      0.007878     -0.035266
     -1.27683     10.44676     10.87785        -0.013876     -0.074257      0.022430
      8.43489      6.71341      3.12359         0.018315     -0.021360      0.024800
      8.34094      1.49478      3.11776        -0.009154      0.037217     -0.073462
      8.56460      9.10959     12.78195        -0.066144      0.033163      0.065747
     -3.77146     11.50888     12.67952        -0.049875     -0.063326     -0.006335
      5.52460      8.87111     12.61869        -0.043198      0.021850     -0.034234
      8.48825      9.30112      1.69995         0.003724     -0.025426      0.009724
      1.61373      2.84099      1.56072        -0.027379      0.002668      0.046970
     -1.38642      2.58501     12.57044        -0.015150     -0.021514     -0.034490
      9.82770      4.17425      3.24464         0.006169      0.128340     -0.048520
      5.36619      1.38289      3.00954         0.008167      0.003745     -0.014793
      1.62183      5.11759     10.94708         0.012982     -0.053710      0.070696
      8.59717      1.29785      6.15786         0.003785      0.007677      0.013634
     -1.33784     10.56902      7.75326        -0.017263     -0.018251      0.048687
      5.45661      6.79878      3.14172         0.027468      0.008155     -0.009141
      1.77298     10.60732     10.93725         0.120645     -0.039891     -0.039125
     -2.77929      7.78939     10.77020        -0.047588     -0.012292      0.004629
      8.47927      6.54651      6.33496         0.014321      0.015440     -0.024966
     -1.46572      5.02755     10.85251         0.067771     -0.139056      0.000584
      5.49909      1.43219      6.25985         0.055200      0.065293     -0.135072
      5.45938      6.66381      6.40030        -0.051457      0.056849     -0.043652
     -2.88033      7.79981      7.58799        -0.017727     -0.015226     -0.007724
      3.83161      4.11740      3.09085         0.012604     -0.029574      0.008345
      3.19336      7.80552     11.02551        -0.010076      0.019241      0.046219
     10.09298      4.06373      6.39445         0.068654      0.037505     -0.021615
      2.94929      0.11318      1.80575         0.036356      0.064485      0.029793
      1.66120      5.17021      7.73376        -0.003508     -0.020389      0.060451
      1.80646     10.52307      7.72764        -0.015187      0.066345      0.046331
      1.86258      2.62952     12.62069        -0.006393      0.044099     -0.022780
      5.26382      9.31917      1.55232        -0.061028      0.011226      0.054638
      4.21359     11.70897     12.36500        -0.032235     -0.002858     -0.024144
     10.72864      0.27533      1.38614        -0.046580      0.010724     -0.007709
     11.96927      1.13496      1.43982         0.036832      0.025801      0.000937
     -1.31084      8.76301     10.76151         0.019955      0.006429     -0.004905
     -0.04955      5.29678     11.34258        -0.043848      0.000926     -0.006175
     -1.87424      6.62608      7.16011        -0.003591      0.017190     -0.012946
      2.22426      6.55357      7.32915         0.019384      0.040766     -0.001147
      6.93552      1.65865      6.71240        -0.021658     -0.012945      0.005137
      5.01406     10.47263     12.07247        -0.001523     -0.044799     -0.003734
      6.69606      9.71732      1.69205         0.032631      0.026597      0.015357
     -5.18047     10.52621     12.63846         0.043979      0.004239     -0.008943
      8.48772      3.07030      3.22687         0.013239      0.030591      0.001499
      4.87426      5.24593      6.76383        -0.019943     -0.050798      0.015700
      4.72548      3.00085      2.59955         0.005974     -0.003633     -0.015029
      2.40131      9.02796     11.41256        -0.009184      0.011752     -0.016738
      0.36444     10.33492      7.31983        -0.003695     -0.013450     -0.007534
      9.18282      5.08910      7.07946        -0.015848      0.011209      0.015195
      0.33765      2.52796     12.49934         0.042571     -0.018389     -0.003455
      2.12475      1.33648      2.23447         0.023383     -0.015424     -0.004161
      6.96154      6.53682      2.44510        -0.057948     -0.002734     -0.015421
     11.17399      3.29080      2.67836         0.028104     -0.000053      0.012684
     -2.40593     10.90125     11.87138         0.002108      0.010581     -0.002512
     -1.94372      3.66113     11.28852         0.007422      0.062952     -0.021482
     -2.17200      3.96667      7.03995        -0.016845      0.012945      0.004948
      4.55689      7.66539      7.17057        -0.002703     -0.016157     -0.005280
      4.87018      0.18576      6.83428        -0.028377     -0.057472      0.036915
      4.56330      7.77447     11.63767        -0.003388     -0.000742      0.017146
      4.75912      8.32139      2.57705         0.001208      0.002097     -0.000330
      4.26111      0.12987      2.60446        -0.009248     -0.000949     -0.014369
     -4.13209      7.64212      6.74861        -0.012099     -0.010092     -0.015687
      2.34295      3.77407     11.70763        -0.021573     -0.017601      0.017052
      2.40792      4.02518      2.60532        -0.032944     -0.009231     -0.019055
      2.90374     11.76603     11.61821        -0.018183     -0.004452      0.008154
      8.86133      8.25021      2.99139        -0.012866      0.059106      0.004309
      2.47410     11.66474      7.00030        -0.007082     -0.023794     -0.011718
      2.48149      4.12984      6.93817         0.029571     -0.014979     -0.013813
     -4.08814      8.34505     11.61537         0.084651     -0.050304     -0.073189
      9.51008      0.83669      2.04676        -0.004557      0.033077      0.004802
     -0.06346      2.98526      1.64925         0.017726      0.004095     -0.006939
      0.18670     10.86193     11.39725        -0.052546      0.004222      0.011606
     -2.39425      6.12720     11.24897        -0.080908      0.066532      0.018802
      0.22291      5.04732      7.20690        -0.035202      0.004321     -0.007112
      2.55492      9.20660      7.26623        -0.002389     -0.003433     -0.021043
      4.64347      2.64938      6.83764        -0.010182     -0.000841      0.012823
      7.12072      8.49226     12.40535         0.031361     -0.016710     -0.012534
      4.36731     10.63415      1.92070         0.007791     -0.045528      0.013083
      2.51458      1.36330     12.13134        -0.001483      0.019983      0.006904
      9.50462      5.68359      2.52331         0.057378     -0.073314      0.018091
      6.83155      6.76445      7.00082         0.024925     -0.002906      0.021675
      6.94977      1.05431      2.47449         0.041454      0.052836      0.019274
     -2.18554      9.10116      7.25418         0.026439      0.050987      0.005613
      2.45162      6.54661     11.38797         0.008059      0.032720      0.002264
      4.36181      5.49108      2.78873         0.019367      0.033104     -0.016279
     11.68887      1.20320     12.25464        -0.003383      0.003554     -0.011243
     -4.49544     10.62257      2.05833        -0.027610     -0.040739      0.023809
      9.60985      2.64899      6.65160        -0.027399     -0.043227     -0.000080
     11.65817      3.21287     14.16496        -0.004714     -0.000520      0.010167
     -1.52486     10.98873      9.37461         0.005345      0.003358     -0.080006
     -1.38358      4.97186      9.27943        -0.003161      0.013393      0.011443
      3.42535      7.79250      9.45770         0.003311     -0.001627     -0.073393
      5.36174      1.50847      4.76816         0.004061     -0.007063      0.111495
      4.83528      8.93329      0.15084        -0.001956      0.001820     -0.030341
      3.29014      0.21287      0.33030        -0.006739     -0.010905     -0.015692
     10.33975      4.38888      4.95828         0.009393     -0.000507      0.052523
      5.31241      6.91140      4.93207         0.002012     -0.016862      0.040126
     -3.18439      7.58862      9.04557        -0.007724      0.001728      0.034536
      1.78913      4.88502      9.19277        -0.006765      0.003334     -0.070485
      3.76091      3.99937      4.68111         0.011032      0.000939      0.047277
      3.74552     11.61932     13.91010         0.004527     -0.003986      0.009338
     -4.78192      8.55787      0.06120        -0.000900      0.008283      0.046195
      8.65041      0.79586      4.53196         0.023523      0.017623      0.028865
      2.04711     10.65761      9.20985        -0.027006     -0.005164     -0.035313
      2.25839      2.97847     14.05568        -0.003547     -0.010021     -0.061907
      8.21360      6.34217      4.69926        -0.003497     -0.008452      0.044653
 -----------------------------------------------------------------------------------
    total drift:                                0.093976      0.280330     -0.174750


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02931654 eV

  energy  without entropy=    -1004.02931654  energy(sigma->0) =    -1004.02931654
 
 d Force = 0.1874018E-03[-0.353E-02, 0.390E-02]  d Energy = 0.4975525E-03-0.310E-03
 d Force =-0.3821968E+01[-0.384E+01,-0.380E+01]  d Ewald  =-0.3724818E+01-0.972E-01


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


    POTLOK:  cpu time      2.2389: real time      2.2448


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


 stress matrix after NEB project (eV)
      0.25673     -0.05060     -0.19012
     -0.05114      0.20308      0.00375
     -0.18974      0.00378     -0.18837
  FORCES: max atom, RMS     0.159858    0.057938
  FORCE total and by dimension    0.604891    0.139056
  Stress total and by dimension    0.469025    0.256727
 Conjugate gradient step on ions:
 trial-energy change:   -0.000498  1 .order   -0.000183   -0.003912    0.003545
  (g-gl).g = 0.497E-02      g.g   = 0.469E-02  gl.gl    = 0.367E-01
 g(Force)  = 0.467E-02   g(Stress)= 0.189E-04 ortho     =-0.287E-03
 gamma     =   0.13562
 trial     =   0.84167
 opt step  =   0.49316  (harmonic =   0.44151) maximal distance =0.00175898
 next E    = -1004.030028   (d E  =  -0.00121)


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47033.15 KBytes
  max/ min on nodes  :       1795.20       1009.48

    ORTHCH:  cpu time      0.1758: real time      0.1762
    POTLOK:  cpu time      2.2378: real time      2.2434
    EDDIAG:  cpu time      0.5356: real time      0.5371
     LOOP+:  cpu time    219.1542: real time    219.7185


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.9999: real time      3.0077
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0070: real time      3.0148

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.8922804E-03  (-0.2902220E-01)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604958 magnetization       0.0671826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66424.72867649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80968717
  PAW double counting   =     84698.47207921   -92132.89485865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33681656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02842431 eV

  energy without entropy =    -1004.02842431  energy(sigma->0) =    -1004.02842431


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




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


    TRIAL :  cpu time      3.1189: real time      3.1270
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1200: real time      3.1283

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.1703103E-02  (-0.1703104E-02)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604958 magnetization       0.0671826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66424.72867649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80968717
  PAW double counting   =     84698.47207921   -92132.89485865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33851967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03012742 eV

  energy without entropy =    -1004.03012742  energy(sigma->0) =    -1004.03012742


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




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


    TRIAL :  cpu time      3.6212: real time      3.6305
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6224: real time      3.6318

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1026912E-03  (-0.1026906E-03)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604958 magnetization       0.0671826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66424.72867649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80968717
  PAW double counting   =     84698.47207921   -92132.89485865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33862236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03023011 eV

  energy without entropy =    -1004.03023011  energy(sigma->0) =    -1004.03023011


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




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


    TRIAL :  cpu time      3.3678: real time      3.3767
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3689: real time      3.3780

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1081862E-04  (-0.1081981E-04)
 number of electron     770.9999912 magnetization       1.0000000
 augmentation part      164.1604958 magnetization       0.0671826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66424.72867649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80968717
  PAW double counting   =     84698.47207921   -92132.89485865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33863318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03024093 eV

  energy without entropy =    -1004.03024093  energy(sigma->0) =    -1004.03024093


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




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


    TRIAL :  cpu time      3.4658: real time      3.4748
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      3.6244: real time      3.6340

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1579581E-05  (-0.1579741E-05)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1579935 magnetization       0.0670567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66424.72867649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80968717
  PAW double counting   =     84698.47207921   -92132.89485865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.33863476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03024251 eV

  energy without entropy =    -1004.03024251  energy(sigma->0) =    -1004.03024251


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




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


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.8272: real time      1.8319
    TRIAL :  cpu time      2.0142: real time      2.0197
    CORREC:  cpu time      3.2281: real time      3.2365
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6845: real time      7.7049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4316035E-03  (-0.1832030E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1569137 magnetization       0.0670357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66427.14048485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94632382
  PAW double counting   =     84693.62217617   -92127.86260964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.24537740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02981090 eV

  energy without entropy =    -1004.02981090  energy(sigma->0) =    -1004.02981090


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




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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      1.8015: real time      1.8059
    TRIAL :  cpu time      2.0194: real time      2.0249
    CORREC:  cpu time      3.2034: real time      3.2121
    CHARGE:  cpu time      0.1791: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      7.6624: real time      7.6830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1973539E-04  (-0.5677627E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1564815 magnetization       0.0669949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66426.89006231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93525328
  PAW double counting   =     84693.50168111   -92127.64543298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.58143074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02983064 eV

  energy without entropy =    -1004.02983064  energy(sigma->0) =    -1004.02983064


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




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


    POTLOK:  cpu time      0.5009: real time      0.5021
    SETDIJ:  cpu time      1.8303: real time      1.8350
    TRIAL :  cpu time      1.9990: real time      2.0044
    CORREC:  cpu time      3.1620: real time      3.1704
    CHARGE:  cpu time      0.1580: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6511: real time      7.6717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6351509E-04  (-0.1067102E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1561610 magnetization       0.0670554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66426.29938638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89736997
  PAW double counting   =     84694.71838208   -92128.94369702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.05272381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02989415 eV

  energy without entropy =    -1004.02989415  energy(sigma->0) =    -1004.02989415


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




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


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7590: real time      1.7636
    TRIAL :  cpu time      2.0147: real time      2.0202
    CORREC:  cpu time      3.2589: real time      3.2674
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6502: real time      7.6703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8505289E-05  (-0.1708655E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1540395 magnetization       0.0671633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66426.27137272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89384298
  PAW double counting   =     84695.02531028   -92129.27987509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.04796911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02990266 eV

  energy without entropy =    -1004.02990266  energy(sigma->0) =    -1004.02990266


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




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


    POTLOK:  cpu time      0.4591: real time      0.4604
    SETDIJ:  cpu time      1.7843: real time      1.7887
    TRIAL :  cpu time      2.0591: real time      2.0649
    CORREC:  cpu time      3.2698: real time      3.2784
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.7315: real time      7.7521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1689440E-04  (-0.1735807E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1531772 magnetization       0.0671878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.99357745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87875973
  PAW double counting   =     84695.35327838   -92129.53389173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.38464948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02991955 eV

  energy without entropy =    -1004.02991955  energy(sigma->0) =    -1004.02991955


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




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


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8142: real time      1.8188
    TRIAL :  cpu time      2.0000: real time      2.0054
    CORREC:  cpu time      3.1914: real time      3.1998
    CHARGE:  cpu time      0.1596: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.6244: real time      7.6447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1901438E-04  (-0.6953379E-05)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1537167 magnetization       0.0671412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.81334710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86700178
  PAW double counting   =     84695.89726779   -92130.10203646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.52898558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02993857 eV

  energy without entropy =    -1004.02993857  energy(sigma->0) =    -1004.02993857


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




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


    POTLOK:  cpu time      0.4764: real time      0.4776
    SETDIJ:  cpu time      1.7704: real time      1.7749
    TRIAL :  cpu time      2.0117: real time      2.0173
    CORREC:  cpu time      3.2204: real time      3.2289
    CHARGE:  cpu time      0.1590: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6391: real time      7.6593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104399E-04  (-0.6736977E-05)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1542721 magnetization       0.0671381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.70043942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86049865
  PAW double counting   =     84696.06969487   -92130.30900814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.60085657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02994961 eV

  energy without entropy =    -1004.02994961  energy(sigma->0) =    -1004.02994961


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




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


    POTLOK:  cpu time      0.4613: real time      0.4626
    SETDIJ:  cpu time      1.8411: real time      1.8458
    TRIAL :  cpu time      2.0387: real time      2.0442
    CORREC:  cpu time      3.1956: real time      3.2040
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6957: real time      7.7167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8633433E-05  (-0.1848232E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1588370 magnetization       0.0671244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.70876087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86128353
  PAW double counting   =     84695.99118585   -92130.24037068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.58345708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02995825 eV

  energy without entropy =    -1004.02995825  energy(sigma->0) =    -1004.02995825


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




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


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.7724: real time      1.7770
    TRIAL :  cpu time      2.0588: real time      2.0643
    CORREC:  cpu time      3.2053: real time      3.2137
    CHARGE:  cpu time      0.1591: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6574: real time      7.6777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6727016E-05  (-0.2860713E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1583739 magnetization       0.0671147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.89758639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87282556
  PAW double counting   =     84695.48923453   -92129.85124417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29334206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02995152 eV

  energy without entropy =    -1004.02995152  energy(sigma->0) =    -1004.02995152


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




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


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.7681: real time      1.7726
    TRIAL :  cpu time      2.0168: real time      2.0222
    CORREC:  cpu time      3.5561: real time      3.5676
    CHARGE:  cpu time      0.1587: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.9576: real time      7.9811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2518023E-04  (-0.4565932E-05)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1578875 magnetization       0.0671116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.90153484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87316408
  PAW double counting   =     84695.51257717   -92129.85488827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30945585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997670 eV

  energy without entropy =    -1004.02997670  energy(sigma->0) =    -1004.02997670


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




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


    POTLOK:  cpu time      0.4861: real time      0.4872
    SETDIJ:  cpu time      1.7968: real time      1.8014
    TRIAL :  cpu time      2.0226: real time      2.0281
    CORREC:  cpu time      3.2379: real time      3.2464
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.7065: real time      7.7268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540160E-05  (-0.8021733E-06)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1576634 magnetization       0.0671120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.90919661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87364324
  PAW double counting   =     84695.53880782   -92129.86123511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32215858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997824 eV

  energy without entropy =    -1004.02997824  energy(sigma->0) =    -1004.02997824


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4564
    SETDIJ:  cpu time      1.7637: real time      1.7683
    TRIAL :  cpu time      2.0019: real time      2.0074
    CORREC:  cpu time      3.1588: real time      3.1671
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.5402: real time      7.5602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8675561E-06  (-0.2524846E-06)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1575579 magnetization       0.0671130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.91384169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87390158
  PAW double counting   =     84695.55215734   -92129.86566851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32668710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997737 eV

  energy without entropy =    -1004.02997737  energy(sigma->0) =    -1004.02997737


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8149: real time      1.8195
    TRIAL :  cpu time      2.0593: real time      2.0648
    CORREC:  cpu time      3.1853: real time      3.1936
    CHARGE:  cpu time      0.1583: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6768: real time      7.6971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5665206E-06  (-0.1719620E-06)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1574813 magnetization       0.0671140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.91643798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87403733
  PAW double counting   =     84695.55945793   -92129.86883972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32835537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997680 eV

  energy without entropy =    -1004.02997680  energy(sigma->0) =    -1004.02997680


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.7638: real time      1.7683
    TRIAL :  cpu time      2.0310: real time      2.0366
    CORREC:  cpu time      3.3101: real time      3.3188
    CHARGE:  cpu time      0.1812: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      7.7476: real time      7.7683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4550238E-06  (-0.1297266E-06)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1574226 magnetization       0.0671150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.91838001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87413836
  PAW double counting   =     84695.56526251   -92129.87164358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32951463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997635 eV

  energy without entropy =    -1004.02997635  energy(sigma->0) =    -1004.02997635


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5311: real time      0.5326
    SETDIJ:  cpu time      1.8247: real time      1.8294
    TRIAL :  cpu time      2.0415: real time      2.0471
    CORREC:  cpu time      3.1852: real time      3.1935
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.7425: real time      7.7632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3715977E-06  (-0.1042145E-06)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1573758 magnetization       0.0671159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.91990946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87421743
  PAW double counting   =     84695.57010294   -92129.87418048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33036742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997598 eV

  energy without entropy =    -1004.02997598  energy(sigma->0) =    -1004.02997598


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4846
    SETDIJ:  cpu time      1.8035: real time      1.8080
    TRIAL :  cpu time      2.0114: real time      2.0169
    CORREC:  cpu time      3.2211: real time      3.2297
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6787: real time      7.6995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3076129E-06  (-0.8734376E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1573375 magnetization       0.0671167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92117003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87428218
  PAW double counting   =     84695.57429935   -92129.87654504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33100313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997567 eV

  energy without entropy =    -1004.02997567  energy(sigma->0) =    -1004.02997567


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4773
    SETDIJ:  cpu time      1.7813: real time      1.7859
    TRIAL :  cpu time      2.0240: real time      2.0295
    CORREC:  cpu time      3.1587: real time      3.1670
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.6018: real time      7.6218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2573797E-06  (-0.7511110E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1573055 magnetization       0.0671174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92224146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87433682
  PAW double counting   =     84695.57803442   -92129.87878653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33147967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997541 eV

  energy without entropy =    -1004.02997541  energy(sigma->0) =    -1004.02997541


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4655
    SETDIJ:  cpu time      1.7907: real time      1.7953
    TRIAL :  cpu time      2.0256: real time      2.0311
    CORREC:  cpu time      3.2037: real time      3.2121
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.6448: real time      7.6655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2176384E-06  (-0.6598709E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1572785 magnetization       0.0671180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92316740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87438364
  PAW double counting   =     84695.58140935   -92129.88092147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33184032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997520 eV

  energy without entropy =    -1004.02997520  energy(sigma->0) =    -1004.02997520


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4570
    SETDIJ:  cpu time      1.7830: real time      1.7875
    TRIAL :  cpu time      2.0233: real time      2.0288
    CORREC:  cpu time      3.1868: real time      3.1953
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6088: real time      7.6289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1854933E-06  (-0.5908924E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1572553 magnetization       0.0671184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92398202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87442445
  PAW double counting   =     84695.58449288   -92129.88296093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33211039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997501 eV

  energy without entropy =    -1004.02997501  energy(sigma->0) =    -1004.02997501


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.7829: real time      1.7874
    TRIAL :  cpu time      2.0074: real time      2.0129
    CORREC:  cpu time      3.1913: real time      3.1997
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6100: real time      7.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1595326E-06  (-0.5383194E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1572353 magnetization       0.0671188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92471577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87446084
  PAW double counting   =     84695.58734555   -92129.88492396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33230251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997485 eV

  energy without entropy =    -1004.02997485  energy(sigma->0) =    -1004.02997485


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4907: real time      0.4921
    SETDIJ:  cpu time      1.7817: real time      1.7863
    TRIAL :  cpu time      2.0028: real time      2.0082
    CORREC:  cpu time      3.1825: real time      3.1908
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6167: real time      7.6392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1379231E-06  (-0.4967921E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1572178 magnetization       0.0671191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92539376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87449410
  PAW double counting   =     84695.59001523   -92129.88682911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33242217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997471 eV

  energy without entropy =    -1004.02997471  energy(sigma->0) =    -1004.02997471


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4613
    SETDIJ:  cpu time      1.8103: real time      1.8151
    TRIAL :  cpu time      2.0543: real time      2.0599
    CORREC:  cpu time      3.1851: real time      3.1937
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.6707: real time      7.6912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1202425E-06  (-0.4604151E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1572026 magnetization       0.0671193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92603271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87452513
  PAW double counting   =     84695.59253454   -92129.88868735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33247520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997459 eV

  energy without entropy =    -1004.02997459  energy(sigma->0) =    -1004.02997459


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4696
    SETDIJ:  cpu time      1.7605: real time      1.7651
    TRIAL :  cpu time      2.0155: real time      2.0209
    CORREC:  cpu time      3.1787: real time      3.1871
    CHARGE:  cpu time      0.1763: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      7.6004: real time      7.6207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1063454E-06  (-0.4293253E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1571893 magnetization       0.0671194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92663874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87455425
  PAW double counting   =     84695.59491316   -92129.89049089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33247328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997449 eV

  energy without entropy =    -1004.02997449  energy(sigma->0) =    -1004.02997449


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4822
    SETDIJ:  cpu time      1.7605: real time      1.7650
    TRIAL :  cpu time      2.0200: real time      2.0256
    CORREC:  cpu time      3.1905: real time      3.1990
    EDDIAG:  cpu time      0.5613: real time      0.5626
    CHARGE:  cpu time      0.1680: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      8.1819: real time      8.2041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9540236E-07  (-0.4011246E-07)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1571778 magnetization       0.0671195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88552824
  Ewald energy   TEWEN  =     -3209.51220884
  -Hartree energ DENC   =    -66425.92721734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87458181
  PAW double counting   =     84695.59716714   -92129.89224155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33242545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997439 eV

  energy without entropy =    -1004.02997439  energy(sigma->0) =    -1004.02997439


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


  average scaling for gradient   0.5601


 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 -87.1258       2 -54.9155       3 -51.8379       4 -55.1627       5 -55.0905
       6 -51.3947       7 -50.6219       8 -52.0759       9 -50.3873      10-103.8995
      11-105.1528      12-103.9364      13-104.8685      14-105.4092      15-103.9381
      16-105.2401      17-106.2760      18-105.7641      19-105.6514      20-105.4752
      21-105.5391      22-104.8499      23-105.5390      24 -85.5182      25 -85.5322
      26 -86.2701      27 -85.4495      28 -85.3668      29 -85.6708      30 -85.2542
      31 -83.8291      32 -87.2040      33 -85.5732      34 -84.4425      35 -85.3361
      36 -85.5813      37 -86.3185      38-126.0785      39-124.4160      40-125.7609
      41-126.6546      42-127.7273      43-125.5832      44-125.4868      45-125.0313
      46-122.4789      47-123.3750      48-127.2611      49-125.3310      50-125.7107
      51-125.5981      52-125.3665      53-124.9005      54-124.2610      55-123.0715
      56-123.3412      57-122.9765      58-125.4762      59-126.4704      60-126.9975
      61-125.5008      62-125.4431      63-125.3701      64-124.2850      65-125.4171
      66-125.0001      67-125.1711      68-125.5204      69-122.5461      70-125.4864
      71-127.5942      72-122.7976      73-126.2676      74-123.6625      75-123.5725
      76-125.3242      77-127.6246      78-126.8376      79-126.7763      80-122.9028
      81-126.9919      82-124.3497      83-122.5777      84-125.9601      85-123.6407
      86-125.5674      87-125.8524      88-125.3923      89-125.5920      90-124.0429
      91-125.5215      92-123.7316      93-123.5560      94-126.8651      95-127.0349
      96-125.4716      97-125.4060      98-124.0436      99-124.9027     100-126.0375
     101-125.3162     102-126.8492     103-126.8147     104-127.1430     105-122.3759
     106-123.8794     107-125.6828     108-124.6952     109-123.2781
 
 
 
 E-fermi :   0.4811     XC(G=0):  -6.6536     alpha+bet : -6.1429

 Fermi energy:         0.4811448494

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1229      1.00000
      2    -141.0468      1.00000
      3    -140.8729      1.00000
      4    -138.0094      1.00000
      5    -137.7616      1.00000
      6    -137.3277      1.00000
      7    -136.5480      1.00000
      8    -136.3161      1.00000
      9    -114.5285      1.00000
     10    -107.1030      1.00000
     11    -106.5882      1.00000
     12    -106.4740      1.00000
     13    -106.3639      1.00000
     14    -106.3600      1.00000
     15    -106.3008      1.00000
     16    -106.2330      1.00000
     17    -106.0627      1.00000
     18    -105.9752      1.00000
     19    -105.6924      1.00000
     20    -105.6721      1.00000
     21    -104.7627      1.00000
     22    -104.7616      1.00000
     23    -104.7227      1.00000
     24     -95.3684      1.00000
     25     -95.3409      1.00000
     26     -95.3226      1.00000
     27     -95.2841      1.00000
     28     -95.2710      1.00000
     29     -95.2419      1.00000
     30     -95.1221      1.00000
     31     -95.0850      1.00000
     32     -95.0721      1.00000
     33     -92.3026      1.00000
     34     -92.1932      1.00000
     35     -92.1791      1.00000
     36     -92.0569      1.00000
     37     -91.9426      1.00000
     38     -91.9264      1.00000
     39     -91.5758      1.00000
     40     -91.5343      1.00000
     41     -91.5173      1.00000
     42     -90.7898      1.00000
     43     -90.7634      1.00000
     44     -90.7336      1.00000
     45     -90.5431      1.00000
     46     -90.5284      1.00000
     47     -90.5189      1.00000
     48     -70.4848      1.00000
     49     -70.4452      1.00000
     50     -70.3414      1.00000
     51     -66.8691      1.00000
     52     -66.8259      1.00000
     53     -66.7970      1.00000
     54     -66.3410      1.00000
     55     -66.3266      1.00000
     56     -66.2828      1.00000
     57     -66.2358      1.00000
     58     -66.2066      1.00000
     59     -66.1657      1.00000
     60     -66.1236      1.00000
     61     -66.1150      1.00000
     62     -66.1105      1.00000
     63     -66.1060      1.00000
     64     -66.0756      1.00000
     65     -66.0476      1.00000
     66     -66.0373      1.00000
     67     -66.0288      1.00000
     68     -65.9832      1.00000
     69     -65.9796      1.00000
     70     -65.9746      1.00000
     71     -65.9270      1.00000
     72     -65.8412      1.00000
     73     -65.7893      1.00000
     74     -65.7424      1.00000
     75     -65.7400      1.00000
     76     -65.7175      1.00000
     77     -65.6503      1.00000
     78     -65.4416      1.00000
     79     -65.4393      1.00000
     80     -65.4233      1.00000
     81     -65.4088      1.00000
     82     -65.3962      1.00000
     83     -65.3536      1.00000
     84     -64.5404      1.00000
     85     -64.5372      1.00000
     86     -64.4951      1.00000
     87     -64.4869      1.00000
     88     -64.4853      1.00000
     89     -64.4560      1.00000
     90     -64.4434      1.00000
     91     -64.4337      1.00000
     92     -64.4116      1.00000
     93     -26.5487      1.00000
     94     -25.9316      1.00000
     95     -25.7089      1.00000
     96     -25.2507      1.00000
     97     -25.1530      1.00000
     98     -25.0372      1.00000
     99     -24.9916      1.00000
    100     -24.8735      1.00000
    101     -24.8035      1.00000
    102     -24.7214      1.00000
    103     -24.5959      1.00000
    104     -24.4586      1.00000
    105     -24.3778      1.00000
    106     -24.2170      1.00000
    107     -23.8224      1.00000
    108     -23.7852      1.00000
    109     -23.7274      1.00000
    110     -23.3887      1.00000
    111     -23.2412      1.00000
    112     -23.2017      1.00000
    113     -23.1926      1.00000
    114     -23.1311      1.00000
    115     -23.0375      1.00000
    116     -23.0307      1.00000
    117     -22.9987      1.00000
    118     -22.9953      1.00000
    119     -22.8529      1.00000
    120     -22.8235      1.00000
    121     -22.7161      1.00000
    122     -22.6575      1.00000
    123     -22.5199      1.00000
    124     -22.3986      1.00000
    125     -22.3226      1.00000
    126     -22.3126      1.00000
    127     -22.2475      1.00000
    128     -22.2305      1.00000
    129     -22.1732      1.00000
    130     -22.1561      1.00000
    131     -22.1337      1.00000
    132     -22.1242      1.00000
    133     -22.0739      1.00000
    134     -22.0369      1.00000
    135     -22.0046      1.00000
    136     -21.9623      1.00000
    137     -21.9427      1.00000
    138     -21.8983      1.00000
    139     -21.7906      1.00000
    140     -21.7320      1.00000
    141     -21.4741      1.00000
    142     -21.3222      1.00000
    143     -21.1763      1.00000
    144     -21.1188      1.00000
    145     -20.8706      1.00000
    146     -20.8157      1.00000
    147     -20.7693      1.00000
    148     -20.6872      1.00000
    149     -20.6753      1.00000
    150     -20.3651      1.00000
    151     -20.1060      1.00000
    152     -20.0573      1.00000
    153     -19.9526      1.00000
    154     -19.9023      1.00000
    155     -19.8044      1.00000
    156     -19.7138      1.00000
    157     -19.5440      1.00000
    158     -19.3136      1.00000
    159     -19.2882      1.00000
    160     -19.0168      1.00000
    161     -18.9822      1.00000
    162     -18.8402      1.00000
    163     -18.7538      1.00000
    164     -18.5140      1.00000
    165     -15.0468      1.00000
    166     -14.3996      1.00000
    167     -14.0126      1.00000
    168     -13.8119      1.00000
    169     -13.3557      1.00000
    170     -12.8447      1.00000
    171     -12.7995      1.00000
    172     -12.6338      1.00000
    173     -12.4888      1.00000
    174     -12.4079      1.00000
    175     -12.1161      1.00000
    176     -11.9499      1.00000
    177     -11.5840      1.00000
    178     -11.4971      1.00000
    179     -11.3588      1.00000
    180     -11.2982      1.00000
    181     -10.9585      1.00000
    182     -10.8362      1.00000
    183     -10.6888      1.00000
    184     -10.6369      1.00000
    185     -10.5301      1.00000
    186     -10.4447      1.00000
    187     -10.4321      1.00000
    188     -10.3109      1.00000
    189     -10.1729      1.00000
    190     -10.1191      1.00000
    191      -9.9971      1.00000
    192      -9.8918      1.00000
    193      -9.8114      1.00000
    194      -9.7379      1.00000
    195      -9.6197      1.00000
    196      -9.5747      1.00000
    197      -9.4288      1.00000
    198      -9.3270      1.00000
    199      -9.2910      1.00000
    200      -9.1744      1.00000
    201      -9.1224      1.00000
    202      -9.0504      1.00000
    203      -8.9904      1.00000
    204      -8.9418      1.00000
    205      -8.9083      1.00000
    206      -8.8847      1.00000
    207      -8.8327      1.00000
    208      -8.7875      1.00000
    209      -8.7685      1.00000
    210      -8.6610      1.00000
    211      -8.6306      1.00000
    212      -8.5871      1.00000
    213      -8.5041      1.00000
    214      -8.4737      1.00000
    215      -8.4605      1.00000
    216      -8.2665      1.00000
    217      -8.2152      1.00000
    218      -8.0547      1.00000
    219      -7.9718      1.00000
    220      -7.9521      1.00000
    221      -7.8795      1.00000
    222      -7.8465      1.00000
    223      -7.7524      1.00000
    224      -7.6879      1.00000
    225      -7.6293      1.00000
    226      -7.6027      1.00000
    227      -7.5766      1.00000
    228      -7.5334      1.00000
    229      -7.4979      1.00000
    230      -7.4382      1.00000
    231      -7.3945      1.00000
    232      -7.3705      1.00000
    233      -7.3478      1.00000
    234      -7.2861      1.00000
    235      -7.1220      1.00000
    236      -6.9890      1.00000
    237      -6.9077      1.00000
    238      -6.8612      1.00000
    239      -6.8191      1.00000
    240      -6.7679      1.00000
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    242      -6.6907      1.00000
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    259      -6.1053      1.00000
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    263      -6.0101      1.00000
    264      -5.9877      1.00000
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    276      -5.6363      1.00000
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    290      -5.3284      1.00000
    291      -5.3085      1.00000
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    300      -4.9960      1.00000
    301      -4.9502      1.00000
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    303      -4.8071      1.00000
    304      -4.7609      1.00000
    305      -4.7500      1.00000
    306      -4.7022      1.00000
    307      -4.6646      1.00000
    308      -4.5836      1.00000
    309      -4.5599      1.00000
    310      -4.5181      1.00000
    311      -4.5039      1.00000
    312      -4.4533      1.00000
    313      -4.4392      1.00000
    314      -4.4261      1.00000
    315      -4.3852      1.00000
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    317      -4.3643      1.00000
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    497       8.9721      0.00000
    498       8.9922      0.00000
    499       9.0181      0.00000
    500       9.0544      0.00000
    501       9.0918      0.00000
    502       9.1270      0.00000
    503       9.1736      0.00000
    504       9.1772      0.00000
    505       9.2117      0.00000
    506       9.2421      0.00000
    507       9.2847      0.00000
    508       9.3325      0.00000
    509       9.3766      0.00000
    510       9.4146      0.00000
    511       9.4310      0.00000
    512       9.4965      0.00000
    513       9.5041      0.00000
    514       9.5673      0.00000
    515       9.5963      0.00000
    516       9.6362      0.00000
    517       9.6609      0.00000
    518       9.6770      0.00000
    519       9.7354      0.00000
    520       9.8045      0.00000
 Fermi energy:         0.4811448494

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1219      1.00000
      2    -141.0467      1.00000
      3    -140.8729      1.00000
      4    -138.0094      1.00000
      5    -137.7616      1.00000
      6    -137.3277      1.00000
      7    -136.5480      1.00000
      8    -136.3161      1.00000
      9    -114.4261      1.00000
     10    -107.1030      1.00000
     11    -106.5882      1.00000
     12    -106.4740      1.00000
     13    -106.3639      1.00000
     14    -106.3601      1.00000
     15    -106.3008      1.00000
     16    -106.2330      1.00000
     17    -106.0627      1.00000
     18    -105.9752      1.00000
     19    -105.6924      1.00000
     20    -105.6720      1.00000
     21    -104.7627      1.00000
     22    -104.7616      1.00000
     23    -104.7227      1.00000
     24     -95.3673      1.00000
     25     -95.3393      1.00000
     26     -95.3220      1.00000
     27     -95.2840      1.00000
     28     -95.2711      1.00000
     29     -95.2419      1.00000
     30     -95.1222      1.00000
     31     -95.0852      1.00000
     32     -95.0722      1.00000
     33     -92.3026      1.00000
     34     -92.1932      1.00000
     35     -92.1790      1.00000
     36     -92.0569      1.00000
     37     -91.9426      1.00000
     38     -91.9264      1.00000
     39     -91.5757      1.00000
     40     -91.5344      1.00000
     41     -91.5173      1.00000
     42     -90.7898      1.00000
     43     -90.7634      1.00000
     44     -90.7335      1.00000
     45     -90.5431      1.00000
     46     -90.5284      1.00000
     47     -90.5189      1.00000
     48     -70.3513      1.00000
     49     -70.3261      1.00000
     50     -70.2591      1.00000
     51     -66.8692      1.00000
     52     -66.8260      1.00000
     53     -66.7968      1.00000
     54     -66.3410      1.00000
     55     -66.3266      1.00000
     56     -66.2828      1.00000
     57     -66.2359      1.00000
     58     -66.2066      1.00000
     59     -66.1657      1.00000
     60     -66.1236      1.00000
     61     -66.1150      1.00000
     62     -66.1105      1.00000
     63     -66.1060      1.00000
     64     -66.0756      1.00000
     65     -66.0476      1.00000
     66     -66.0373      1.00000
     67     -66.0288      1.00000
     68     -65.9832      1.00000
     69     -65.9796      1.00000
     70     -65.9746      1.00000
     71     -65.9270      1.00000
     72     -65.8412      1.00000
     73     -65.7893      1.00000
     74     -65.7424      1.00000
     75     -65.7399      1.00000
     76     -65.7175      1.00000
     77     -65.6503      1.00000
     78     -65.4416      1.00000
     79     -65.4393      1.00000
     80     -65.4233      1.00000
     81     -65.4083      1.00000
     82     -65.3962      1.00000
     83     -65.3538      1.00000
     84     -64.5404      1.00000
     85     -64.5372      1.00000
     86     -64.4951      1.00000
     87     -64.4869      1.00000
     88     -64.4852      1.00000
     89     -64.4560      1.00000
     90     -64.4434      1.00000
     91     -64.4337      1.00000
     92     -64.4114      1.00000
     93     -26.5352      1.00000
     94     -25.9316      1.00000
     95     -25.7072      1.00000
     96     -25.2359      1.00000
     97     -25.1476      1.00000
     98     -25.0348      1.00000
     99     -24.9795      1.00000
    100     -24.8733      1.00000
    101     -24.7991      1.00000
    102     -24.7209      1.00000
    103     -24.5939      1.00000
    104     -24.4355      1.00000
    105     -24.3727      1.00000
    106     -24.2168      1.00000
    107     -23.8119      1.00000
    108     -23.7799      1.00000
    109     -23.7199      1.00000
    110     -23.3762      1.00000
    111     -23.2407      1.00000
    112     -23.1960      1.00000
    113     -23.1902      1.00000
    114     -23.1170      1.00000
    115     -23.0351      1.00000
    116     -23.0254      1.00000
    117     -22.9970      1.00000
    118     -22.9897      1.00000
    119     -22.8459      1.00000
    120     -22.8225      1.00000
    121     -22.7157      1.00000
    122     -22.6553      1.00000
    123     -22.5098      1.00000
    124     -22.3932      1.00000
    125     -22.3183      1.00000
    126     -22.3098      1.00000
    127     -22.2433      1.00000
    128     -22.2268      1.00000
    129     -22.1699      1.00000
    130     -22.1544      1.00000
    131     -22.1318      1.00000
    132     -22.1221      1.00000
    133     -22.0714      1.00000
    134     -22.0367      1.00000
    135     -22.0031      1.00000
    136     -21.9622      1.00000
    137     -21.9418      1.00000
    138     -21.8983      1.00000
    139     -21.7906      1.00000
    140     -21.7318      1.00000
    141     -21.4738      1.00000
    142     -21.3221      1.00000
    143     -21.1701      1.00000
    144     -21.0644      1.00000
    145     -20.8706      1.00000
    146     -20.8157      1.00000
    147     -20.7693      1.00000
    148     -20.6872      1.00000
    149     -20.6750      1.00000
    150     -20.3651      1.00000
    151     -20.0796      1.00000
    152     -20.0343      1.00000
    153     -19.9525      1.00000
    154     -19.9023      1.00000
    155     -19.8044      1.00000
    156     -19.7125      1.00000
    157     -19.5440      1.00000
    158     -19.3064      1.00000
    159     -19.2882      1.00000
    160     -19.0154      1.00000
    161     -18.9821      1.00000
    162     -18.8398      1.00000
    163     -18.7531      1.00000
    164     -18.5139      1.00000
    165     -15.0393      1.00000
    166     -14.3996      1.00000
    167     -14.0076      1.00000
    168     -13.8066      1.00000
    169     -13.3497      1.00000
    170     -12.8440      1.00000
    171     -12.7920      1.00000
    172     -12.6287      1.00000
    173     -12.4855      1.00000
    174     -12.4054      1.00000
    175     -12.1142      1.00000
    176     -11.9423      1.00000
    177     -11.5800      1.00000
    178     -11.4954      1.00000
    179     -11.3524      1.00000
    180     -11.2950      1.00000
    181     -10.9560      1.00000
    182     -10.8351      1.00000
    183     -10.6867      1.00000
    184     -10.6321      1.00000
    185     -10.5270      1.00000
    186     -10.4427      1.00000
    187     -10.4301      1.00000
    188     -10.3049      1.00000
    189     -10.1694      1.00000
    190     -10.1183      1.00000
    191      -9.9954      1.00000
    192      -9.8891      1.00000
    193      -9.8098      1.00000
    194      -9.7353      1.00000
    195      -9.6176      1.00000
    196      -9.5730      1.00000
    197      -9.4261      1.00000
    198      -9.3258      1.00000
    199      -9.2893      1.00000
    200      -9.1713      1.00000
    201      -9.1186      1.00000
    202      -9.0477      1.00000
    203      -8.9887      1.00000
    204      -8.9405      1.00000
    205      -8.9055      1.00000
    206      -8.8798      1.00000
    207      -8.8292      1.00000
    208      -8.7733      1.00000
    209      -8.7650      1.00000
    210      -8.6558      1.00000
    211      -8.6284      1.00000
    212      -8.5855      1.00000
    213      -8.4983      1.00000
    214      -8.4696      1.00000
    215      -8.4556      1.00000
    216      -8.2524      1.00000
    217      -8.1945      1.00000
    218      -8.0428      1.00000
    219      -7.9693      1.00000
    220      -7.9506      1.00000
    221      -7.8782      1.00000
    222      -7.8448      1.00000
    223      -7.7496      1.00000
    224      -7.6822      1.00000
    225      -7.6228      1.00000
    226      -7.5917      1.00000
    227      -7.5700      1.00000
    228      -7.5263      1.00000
    229      -7.4904      1.00000
    230      -7.4346      1.00000
    231      -7.3923      1.00000
    232      -7.3688      1.00000
    233      -7.3461      1.00000
    234      -7.2772      1.00000
    235      -7.1146      1.00000
    236      -6.9799      1.00000
    237      -6.9072      1.00000
    238      -6.8552      1.00000
    239      -6.8060      1.00000
    240      -6.7616      1.00000
    241      -6.7189      1.00000
    242      -6.6811      1.00000
    243      -6.6663      1.00000
    244      -6.6034      1.00000
    245      -6.5904      1.00000
    246      -6.5257      1.00000
    247      -6.5147      1.00000
    248      -6.4448      1.00000
    249      -6.3995      1.00000
    250      -6.3647      1.00000
    251      -6.3551      1.00000
    252      -6.3117      1.00000
    253      -6.2695      1.00000
    254      -6.2407      1.00000
    255      -6.2051      1.00000
    256      -6.1894      1.00000
    257      -6.1657      1.00000
    258      -6.1084      1.00000
    259      -6.0961      1.00000
    260      -6.0806      1.00000
    261      -6.0435      1.00000
    262      -6.0190      1.00000
    263      -6.0081      1.00000
    264      -5.9831      1.00000
    265      -5.9281      1.00000
    266      -5.9028      1.00000
    267      -5.8845      1.00000
    268      -5.8600      1.00000
    269      -5.8510      1.00000
    270      -5.8239      1.00000
    271      -5.7936      1.00000
    272      -5.7697      1.00000
    273      -5.7677      1.00000
    274      -5.7190      1.00000
    275      -5.6853      1.00000
    276      -5.6312      1.00000
    277      -5.6049      1.00000
    278      -5.5881      1.00000
    279      -5.5823      1.00000
    280      -5.5611      1.00000
    281      -5.5312      1.00000
    282      -5.5117      1.00000
    283      -5.4993      1.00000
    284      -5.4521      1.00000
    285      -5.4195      1.00000
    286      -5.3861      1.00000
    287      -5.3651      1.00000
    288      -5.3609      1.00000
    289      -5.3359      1.00000
    290      -5.3179      1.00000
    291      -5.2939      1.00000
    292      -5.2836      1.00000
    293      -5.2564      1.00000
    294      -5.2477      1.00000
    295      -5.2193      1.00000
    296      -5.1900      1.00000
    297      -5.1030      1.00000
    298      -5.0367      1.00000
    299      -5.0328      1.00000
    300      -4.9952      1.00000
    301      -4.9491      1.00000
    302      -4.8601      1.00000
    303      -4.8050      1.00000
    304      -4.7589      1.00000
    305      -4.7465      1.00000
    306      -4.6986      1.00000
    307      -4.6618      1.00000
    308      -4.5830      1.00000
    309      -4.5583      1.00000
    310      -4.5172      1.00000
    311      -4.4960      1.00000
    312      -4.4510      1.00000
    313      -4.4369      1.00000
    314      -4.4234      1.00000
    315      -4.3798      1.00000
    316      -4.3620      1.00000
    317      -4.3542      1.00000
    318      -4.3440      1.00000
    319      -4.3065      1.00000
    320      -4.2507      1.00000
    321      -4.2042      1.00000
    322      -4.1823      1.00000
    323      -4.1494      1.00000
    324      -4.1218      1.00000
    325      -4.0882      1.00000
    326      -4.0605      1.00000
    327      -4.0477      1.00000
    328      -3.9866      1.00000
    329      -3.9578      1.00000
    330      -3.9258      1.00000
    331      -3.9195      1.00000
    332      -3.9099      1.00000
    333      -3.8955      1.00000
    334      -3.8687      1.00000
    335      -3.8412      1.00000
    336      -3.8313      1.00000
    337      -3.8055      1.00000
    338      -3.7905      1.00000
    339      -3.7301      1.00000
    340      -3.7184      1.00000
    341      -3.6968      1.00000
    342      -3.6594      1.00000
    343      -3.6214      1.00000
    344      -3.6010      1.00000
    345      -3.5358      1.00000
    346      -3.4875      1.00000
    347      -3.4464      1.00000
    348      -3.3947      1.00000
    349      -3.3285      1.00000
    350      -3.2332      1.00000
    351      -3.1930      1.00000
    352      -3.1689      1.00000
    353      -3.1586      1.00000
    354      -3.1033      1.00000
    355      -3.0815      1.00000
    356      -3.0520      1.00000
    357      -3.0163      1.00000
    358      -2.9444      1.00000
    359      -2.8790      1.00000
    360      -2.8675      1.00000
    361      -2.7860      1.00000
    362      -2.7630      1.00000
    363      -2.7012      1.00000
    364      -2.5850      1.00000
    365      -2.5707      1.00000
    366      -2.5443      1.00000
    367      -2.4951      1.00000
    368      -2.4716      1.00000
    369      -2.4268      1.00000
    370      -2.3864      1.00000
    371      -2.2218      1.00000
    372      -2.1882      1.00000
    373      -2.1511      1.00000
    374      -1.9964      1.00000
    375      -1.8685      1.00000
    376      -1.7930      1.00000
    377      -1.6988      1.00000
    378      -1.5022      1.00000
    379      -1.3984      1.00000
    380      -1.1500      1.00000
    381      -0.8866      1.00000
    382      -0.8713      1.00000
    383      -0.8426      1.00000
    384      -0.6500      1.00000
    385      -0.4653      1.00000
    386       1.7126      0.00000
    387       3.3938      0.00000
    388       4.0175      0.00000
    389       4.2078      0.00000
    390       4.3023      0.00000
    391       4.5470      0.00000
    392       4.7073      0.00000
    393       4.7738      0.00000
    394       4.9499      0.00000
    395       5.1028      0.00000
    396       5.1734      0.00000
    397       5.2972      0.00000
    398       5.3050      0.00000
    399       5.3720      0.00000
    400       5.4102      0.00000
    401       5.4778      0.00000
    402       5.5512      0.00000
    403       5.5751      0.00000
    404       5.6603      0.00000
    405       5.6786      0.00000
    406       5.7087      0.00000
    407       5.7651      0.00000
    408       5.8542      0.00000
    409       5.9261      0.00000
    410       5.9628      0.00000
    411       6.0468      0.00000
    412       6.0750      0.00000
    413       6.1287      0.00000
    414       6.1340      0.00000
    415       6.1482      0.00000
    416       6.1848      0.00000
    417       6.2039      0.00000
    418       6.3010      0.00000
    419       6.3802      0.00000
    420       6.4198      0.00000
    421       6.4458      0.00000
    422       6.4921      0.00000
    423       6.5444      0.00000
    424       6.5714      0.00000
    425       6.5817      0.00000
    426       6.6684      0.00000
    427       6.7584      0.00000
    428       6.8148      0.00000
    429       6.8716      0.00000
    430       6.9089      0.00000
    431       6.9159      0.00000
    432       6.9678      0.00000
    433       6.9785      0.00000
    434       7.0305      0.00000
    435       7.0597      0.00000
    436       7.1146      0.00000
    437       7.1214      0.00000
    438       7.1369      0.00000
    439       7.2000      0.00000
    440       7.2448      0.00000
    441       7.2804      0.00000
    442       7.2991      0.00000
    443       7.3257      0.00000
    444       7.3773      0.00000
    445       7.4134      0.00000
    446       7.4343      0.00000
    447       7.4668      0.00000
    448       7.4873      0.00000
    449       7.5065      0.00000
    450       7.5511      0.00000
    451       7.5586      0.00000
    452       7.6012      0.00000
    453       7.6058      0.00000
    454       7.6467      0.00000
    455       7.6677      0.00000
    456       7.7104      0.00000
    457       7.7375      0.00000
    458       7.7620      0.00000
    459       7.8006      0.00000
    460       7.8078      0.00000
    461       7.8490      0.00000
    462       7.8568      0.00000
    463       7.8878      0.00000
    464       7.9343      0.00000
    465       7.9428      0.00000
    466       7.9789      0.00000
    467       8.0093      0.00000
    468       8.0626      0.00000
    469       8.0867      0.00000
    470       8.1003      0.00000
    471       8.1164      0.00000
    472       8.1571      0.00000
    473       8.1955      0.00000
    474       8.2025      0.00000
    475       8.2108      0.00000
    476       8.2473      0.00000
    477       8.2733      0.00000
    478       8.3302      0.00000
    479       8.3478      0.00000
    480       8.3903      0.00000
    481       8.4259      0.00000
    482       8.4646      0.00000
    483       8.4830      0.00000
    484       8.5021      0.00000
    485       8.5451      0.00000
    486       8.5623      0.00000
    487       8.6681      0.00000
    488       8.6744      0.00000
    489       8.6952      0.00000
    490       8.7187      0.00000
    491       8.7881      0.00000
    492       8.8005      0.00000
    493       8.8161      0.00000
    494       8.8602      0.00000
    495       8.8973      0.00000
    496       8.9127      0.00000
    497       8.9771      0.00000
    498       8.9991      0.00000
    499       9.0240      0.00000
    500       9.0648      0.00000
    501       9.0955      0.00000
    502       9.1312      0.00000
    503       9.1783      0.00000
    504       9.1839      0.00000
    505       9.2177      0.00000
    506       9.2526      0.00000
    507       9.2981      0.00000
    508       9.3365      0.00000
    509       9.3859      0.00000
    510       9.4236      0.00000
    511       9.4358      0.00000
    512       9.5022      0.00000
    513       9.5091      0.00000
    514       9.5755      0.00000
    515       9.6000      0.00000
    516       9.6427      0.00000
    517       9.6709      0.00000
    518       9.6899      0.00000
    519       9.7486      0.00000
    520       9.8147      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
-79.891  16.174 -16.366   0.021   0.042  -0.052   0.018   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.366  -6.568  15.453  -0.000   0.000  -0.002   0.002   0.004
  0.021   0.001  -0.000 -73.652  -0.005  -0.029 -64.209  -0.002
  0.042   0.002   0.000  -0.005 -73.589   0.003  -0.002 -64.153
 -0.052   0.000  -0.002  -0.029   0.003 -73.626  -0.027  -0.001
  0.018   0.003   0.002 -64.209  -0.002  -0.027 -56.030   0.000
  0.036   0.004   0.004  -0.002 -64.153  -0.001   0.000 -55.982
 -0.045  -0.002  -0.004  -0.027  -0.001 -64.184  -0.025  -0.004
 -0.007  -0.012   0.028   8.327  -0.018   0.004   4.801  -0.022
 -0.010  -0.021   0.047  -0.018   8.346   0.029  -0.022   4.812
  0.001   0.021  -0.040   0.004   0.029   8.320   0.011   0.037
 -0.036  -0.004  -0.014  -0.035   0.004   0.011  -0.033   0.002
 -0.001   0.010   0.005   0.025   0.009   0.004   0.024   0.010
  0.032  -0.005   0.007  -0.009   0.032   0.024  -0.008   0.029
 -0.004  -0.016  -0.014   0.004  -0.030   0.020   0.002  -0.029
  0.017   0.003   0.010  -0.014  -0.003  -0.036  -0.012  -0.001
  0.003  -0.002   0.068   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.002  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.013   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.021   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.072   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.005   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.005   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.005   0.016   0.011  -0.006   0.013
  0.001   0.007   0.006   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.141 -16.372   0.033   0.064  -0.075   0.030   0.057
 16.141   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.372  -6.509  15.814   0.027   0.043  -0.048   0.014   0.026
  0.033  -0.004   0.027 -73.559  -0.004  -0.013 -64.136   0.002
  0.064  -0.009   0.043  -0.004 -73.523   0.006   0.002 -64.100
 -0.075   0.011  -0.048  -0.013   0.006 -73.552  -0.017  -0.005
  0.030  -0.004   0.014 -64.136   0.002  -0.017 -55.971   0.005
  0.057  -0.008   0.026   0.002 -64.100  -0.005   0.005 -55.936
 -0.067   0.011  -0.027  -0.017  -0.005 -64.122  -0.019  -0.011
  0.024  -0.002  -0.026   8.385  -0.054   0.059   4.860  -0.060
  0.043  -0.005  -0.031  -0.054   8.339   0.100  -0.060   4.808
 -0.054   0.003   0.043   0.059   0.100   8.307   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.010   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.032   0.020  -0.010   0.026   0.016
  0.020   0.003  -0.007  -0.007   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.010  -0.051   0.046  -0.008  -0.042
  0.007   0.020  -0.024  -0.006   0.007  -0.045  -0.004   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.029  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.045  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.052  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.047  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.030  -0.002   0.014
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.041   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.211  -0.000   0.030   0.057   0.002  -0.032  -0.061  -0.002   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.338   0.329  -0.408  -0.374  -0.352   0.437   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.625  -0.579  -0.352  -0.681   0.620   0.009   0.020  -0.016  -0.002   0.026   0.054  -0.045
 -0.002   0.002   0.003  -0.408  -0.579   2.837   0.437   0.620  -0.910  -0.011  -0.016   0.026   0.059  -0.015   0.043   0.081
 -0.001  -0.032   0.001  -0.374  -0.352   0.437   0.418   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.061   0.002  -0.352  -0.681   0.620   0.377   0.745  -0.663  -0.010  -0.020   0.017   0.003  -0.028  -0.059   0.050
  0.002  -0.002  -0.003   0.437   0.620  -0.910  -0.469  -0.663   0.992   0.012   0.017  -0.026  -0.064   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.059   0.046   0.003  -0.064  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.026  -0.015  -0.051  -0.028   0.017   0.001   0.001  -0.001   0.026   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.012  -0.045   0.081   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.110   0.000  -0.001   0.007  -0.060   0.001  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.056   0.064   0.001   0.001  -0.002   0.006  -0.005   0.000  -0.004
 -0.000   0.016   0.000  -0.008  -0.017   0.031   0.008   0.019  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.008  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.014   0.026   0.012   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.026  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.027  -0.011  -0.006  -0.020   0.012   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.024  -0.000  -0.000   0.001  -0.003  -0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.491  -0.001   0.255   0.371  -0.413  -0.278  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.027  -0.160
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.255  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.075  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.263  -0.176  -0.277   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.263   0.317   0.198   0.290  -0.346  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.278   0.001  -0.137  -0.176   0.198   0.146   0.193  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.011   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.290   0.193   0.303  -0.320  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.137
  0.001   0.450  -0.001   0.198   0.290  -0.346  -0.219  -0.320   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.075   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.027  -0.000  -0.010   0.068   0.015   0.011  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.160   0.001  -0.048  -0.125   0.137   0.052   0.137  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.071  -0.001  -0.013   0.035  -0.093   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.000  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.007  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0074: real time      0.0074
    FORNL :  cpu time      0.3278: real time      0.3286
    STRESS:  cpu time      3.0018: real time      3.0095
    FORCOR:  cpu time      0.4206: real time      0.4216
    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   999.88553   999.88553   999.88553
  Ewald    2334.56086  -102.65965 -5441.75900  -155.74815   576.27004 -1682.43531
  Hartree 25119.36475 23006.98944 18299.57359  -209.63663   543.81687 -1631.47681
  E(xc)   -4579.29938 -4579.34834 -4578.24112    -0.55951     0.34594    -0.33159
  Local  -42844.46358-38298.71427-28251.48622   367.15706 -1120.55982  3310.05117
  n-local   444.26416   431.31148   420.98928     8.55242    -5.25408     3.72727
  augment  3755.51061  3756.44441  3758.16972    -0.75807    -0.45217     1.26873
  Kinetic 14770.34972 14786.19913 14792.82618    -9.04199     5.84100    -0.89072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17266     0.10773    -0.04204    -0.03488     0.00778    -0.08726
  in kB       0.12084     0.07539    -0.02942    -0.02441     0.00544    -0.06107
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.30
      direct lattice vectors                 reciprocal lattice vectors
    13.684644669  0.207886055  0.077150161     0.072450366  0.041121036 -0.000077772
    -6.662367546 11.738070497 -0.120237092    -0.001287045  0.084469372  0.000683788
     0.079409848 -0.113184343 14.131303802    -0.000406495  0.000494212  0.070771121

  length of vectors
    13.686441044 13.497551529 14.131980178     0.083306669  0.084481944  0.070774014


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.307E+03 0.237E+03 0.115E+03   0.309E+03 -.239E+03 -.118E+03   -.125E+01 0.197E+01 0.284E+01
   -.112E+02 0.402E+03 0.303E+03   0.435E+01 -.402E+03 -.302E+03   0.689E+01 -.416E+00 -.111E+01
   -.633E+02 -.241E+03 -.184E+03   0.626E+02 0.252E+03 0.186E+03   0.643E+00 -.116E+02 -.198E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.203E+01 -.375E+01 -.819E+00
   0.169E+03 0.217E+03 -.175E+03   -.166E+03 -.218E+03 0.171E+03   -.354E+01 0.141E+01 0.367E+01
   0.917E+02 -.576E+03 -.342E+03   -.943E+02 0.580E+03 0.344E+03   0.259E+01 -.438E+01 -.206E+01
   -.255E+03 -.136E+03 0.204E+03   0.257E+03 0.137E+03 -.206E+03   -.217E+01 -.170E+01 0.176E+01
   0.522E+01 0.336E+03 0.282E+03   -.153E+02 -.328E+03 -.273E+03   0.101E+02 -.809E+01 -.899E+01
   0.550E+02 0.301E+03 0.188E+03   -.544E+02 -.299E+03 -.186E+03   -.583E+00 -.136E+01 -.232E+01
   -.139E+03 -.234E+03 0.142E+03   0.137E+03 0.228E+03 -.144E+03   0.183E+01 0.632E+01 0.143E+01
   0.306E+02 0.285E+03 0.136E+03   -.184E+02 -.287E+03 -.138E+03   -.121E+02 0.205E+01 0.163E+01
   -.202E+03 -.403E+02 -.251E+03   0.210E+03 0.335E+02 0.249E+03   -.786E+01 0.680E+01 0.214E+01
   0.119E+01 -.287E+03 -.159E+03   -.643E+01 0.283E+03 0.159E+03   0.524E+01 0.401E+01 -.231E+00
   0.215E+03 -.545E+02 0.273E+03   -.216E+03 0.566E+02 -.265E+03   0.120E+01 -.204E+01 -.834E+01
   -.226E+03 -.135E+03 0.172E+03   0.225E+03 0.135E+03 -.179E+03   0.122E+01 -.126E+00 0.684E+01
   0.288E+02 0.246E+03 0.240E+03   -.249E+02 -.251E+03 -.241E+03   -.391E+01 0.547E+01 0.181E+01
   -.310E+03 0.259E+03 -.243E+03   0.310E+03 -.261E+03 0.248E+03   -.262E+00 0.209E+01 -.567E+01
   -.273E+03 0.812E+02 -.227E+03   0.273E+03 -.854E+02 0.219E+03   0.241E+00 0.418E+01 0.767E+01
   0.375E+03 -.254E+03 0.382E+03   -.373E+03 0.258E+03 -.371E+03   -.133E+01 -.347E+01 -.106E+02
   0.342E+03 -.112E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.271E+01 0.745E+01
   -.148E+03 -.482E+03 -.277E+03   0.139E+03 0.483E+03 0.279E+03   0.895E+01 -.808E+00 -.204E+01
   0.436E+03 0.212E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.596E+01 -.634E+01 -.581E+01
   0.874E+02 -.273E+03 -.305E+03   -.865E+02 0.271E+03 0.292E+03   -.894E+00 0.270E+01 0.126E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.141E+03 0.115E+03   0.142E+01 -.106E+01 -.569E+01
   0.977E+02 0.472E+02 -.928E+02   -.950E+02 -.516E+02 0.896E+02   -.285E+01 0.457E+01 0.324E+01
   -.542E+02 -.120E+03 -.777E+02   0.586E+02 0.122E+03 0.742E+02   -.460E+01 -.168E+01 0.361E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.118E+03 -.157E+03   0.395E+01 -.294E+01 -.319E+01
   0.846E+02 -.790E+02 0.981E+02   -.851E+02 0.791E+02 -.104E+03   0.574E+00 -.131E+00 0.646E+01
   -.159E+03 0.818E+02 -.134E+03   0.160E+03 -.811E+02 0.140E+03   -.468E+00 -.715E+00 -.626E+01
   -.720E+02 0.133E+03 -.106E+03   0.680E+02 -.132E+03 0.101E+03   0.425E+01 -.119E+01 0.566E+01
   -.668E+02 0.786E+02 -.117E+03   0.660E+02 -.793E+02 0.115E+03   0.835E+00 0.696E+00 0.129E+01
   0.433E+01 0.179E+03 0.110E+03   -.373E+01 -.180E+03 -.105E+03   -.656E+00 0.636E+00 -.522E+01
   -.148E+03 -.117E+03 0.129E+03   0.146E+03 0.122E+03 -.128E+03   0.278E+01 -.479E+01 -.149E+01
   -.129E+03 -.444E+02 0.807E+02   0.130E+03 0.420E+02 -.802E+02   -.101E+01 0.252E+01 -.474E+00
   0.141E+03 0.127E+02 -.997E+02   -.135E+03 -.178E+02 0.982E+02   -.608E+01 0.540E+01 0.171E+01
   0.494E+02 -.857E+02 0.892E+02   -.474E+02 0.854E+02 -.955E+02   -.207E+01 0.278E+00 0.653E+01
   0.814E+02 0.992E+02 -.603E+02   -.797E+02 -.947E+02 0.624E+02   -.182E+01 -.476E+01 -.223E+01
   -.147E+03 0.226E+03 -.147E+03   0.186E+03 -.224E+03 0.149E+03   -.393E+02 -.166E+01 -.238E+01
   0.734E+02 0.481E+02 -.378E+03   -.664E+02 -.581E+02 0.386E+03   -.699E+01 0.100E+02 -.804E+01
   0.742E+02 0.118E+02 -.344E+03   -.550E+02 0.326E+00 0.366E+03   -.192E+02 -.122E+02 -.217E+02
   0.362E+01 -.185E+03 0.419E+03   0.113E+02 0.189E+03 -.444E+03   -.149E+02 -.390E+01 0.248E+02
   0.111E+03 0.955E+02 0.361E+03   -.114E+03 -.799E+02 -.386E+03   0.252E+01 -.156E+02 0.251E+02
   0.406E+02 -.136E+03 -.294E+03   -.170E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.212E+02
   -.937E+02 -.117E+03 0.273E+03   0.115E+03 0.983E+02 -.290E+03   -.211E+02 0.192E+02 0.171E+02
   0.808E+02 -.159E+03 -.189E+03   -.513E+02 0.177E+03 0.194E+03   -.296E+02 -.180E+02 -.486E+01
   0.265E+03 -.245E+03 0.176E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.178E+02 0.254E+01
   0.196E+03 -.188E+03 0.129E+03   -.210E+03 0.210E+03 -.128E+03   0.145E+02 -.215E+02 -.997E+00
   -.209E+03 -.502E+02 -.281E+03   0.215E+03 0.381E+02 0.304E+03   -.586E+01 0.121E+02 -.229E+02
   -.650E+02 -.118E+03 0.301E+03   0.862E+02 0.104E+03 -.322E+03   -.213E+02 0.147E+02 0.212E+02
   -.550E+02 0.513E+02 -.364E+03   0.367E+02 -.330E+02 0.384E+03   0.183E+02 -.183E+02 -.193E+02
   -.635E+02 0.193E+01 0.357E+03   0.394E+02 -.113E+02 -.376E+03   0.242E+02 0.938E+01 0.189E+02
   0.130E+03 0.153E+03 -.375E+03   -.148E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.291E+02
   -.931E+02 0.565E+02 0.146E+03   0.726E+02 -.611E+02 -.150E+03   0.206E+02 0.470E+01 0.466E+01
   0.961E+02 0.117E+03 -.331E+03   -.114E+03 -.104E+03 0.353E+03   0.179E+02 -.136E+02 -.225E+02
   0.114E+03 0.161E+03 0.431E+03   -.118E+03 -.169E+03 -.455E+03   0.391E+01 0.877E+01 0.244E+02
   -.146E+03 -.630E+02 -.238E+03   0.143E+03 0.609E+02 0.260E+03   0.302E+01 0.214E+01 -.220E+02
   -.203E+02 -.212E+03 -.169E+03   0.139E+02 0.214E+03 0.181E+03   0.643E+01 -.211E+01 -.123E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.293E+02 0.259E+01
   -.715E+02 0.496E+03 0.731E+02   0.898E+02 -.523E+03 -.694E+02   -.184E+02 0.270E+02 -.370E+01
   -.363E+03 -.266E+03 0.743E+02   0.370E+03 0.294E+03 -.673E+02   -.688E+01 -.278E+02 -.703E+01
   0.367E+03 -.189E+02 0.986E+02   -.393E+03 -.271E+01 -.942E+02   0.264E+02 0.217E+02 -.439E+01
   -.188E+03 0.348E+03 0.216E+02   0.221E+03 -.364E+03 -.146E+02   -.332E+02 0.165E+02 -.697E+01
   0.380E+03 -.124E+03 -.926E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.113E+02 -.245E+02
   -.677E+02 0.384E+03 -.793E+02   0.898E+02 -.403E+03 0.967E+02   -.222E+02 0.192E+02 -.175E+02
   0.131E+03 -.392E+03 0.754E+02   -.155E+03 0.406E+03 -.962E+02   0.247E+02 -.137E+02 0.208E+02
   -.402E+03 0.110E+03 -.589E+01   0.428E+03 -.977E+02 -.836E+01   -.262E+02 -.118E+02 0.143E+02
   0.203E+03 -.332E+03 -.741E+02   -.238E+03 0.345E+03 0.718E+02   0.357E+02 -.127E+02 0.236E+01
   0.642E+02 -.395E+03 0.270E+02   -.911E+02 0.414E+03 -.420E+02   0.270E+02 -.185E+02 0.150E+02
   -.343E+03 -.295E+03 -.238E+03   0.358E+03 0.313E+03 0.254E+03   -.154E+02 -.179E+02 -.158E+02
   -.399E+03 0.498E+01 -.246E+02   0.427E+03 0.133E+02 0.141E+02   -.289E+02 -.183E+02 0.105E+02
   0.302E+03 0.322E+03 -.225E+02   -.310E+03 -.352E+03 0.127E+02   0.794E+01 0.302E+02 0.985E+01
   0.140E+03 0.182E+03 0.117E+03   -.141E+03 -.185E+03 -.126E+03   0.102E+01 0.277E+01 0.887E+01
   0.552E+02 0.203E+03 0.144E+03   -.777E+02 -.195E+03 -.140E+03   0.225E+02 -.750E+01 -.331E+01
   -.106E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.962E+01 -.960E+01 -.791E+01
   -.866E+02 -.424E+03 -.444E+03   0.908E+02 0.437E+03 0.464E+03   -.433E+01 -.134E+02 -.194E+02
   0.287E+03 0.244E+03 -.347E+03   -.314E+03 -.228E+03 0.368E+03   0.274E+02 -.155E+02 -.206E+02
   -.140E+03 0.246E+03 0.395E+03   0.128E+03 -.254E+03 -.423E+03   0.121E+02 0.744E+01 0.283E+02
   -.128E+03 -.258E+03 0.437E+03   0.136E+03 0.256E+03 -.466E+03   -.805E+01 0.230E+01 0.294E+02
   0.392E+02 0.232E+03 -.381E+03   -.459E+02 -.233E+03 0.411E+03   0.678E+01 0.472E+00 -.306E+02
   0.719E+02 0.404E+03 0.279E+03   -.733E+02 -.424E+03 -.291E+03   0.138E+01 0.199E+02 0.120E+02
   0.170E+03 0.101E+03 -.287E+03   -.185E+03 -.111E+03 0.319E+03   0.151E+02 0.966E+01 -.320E+02
   -.134E+03 -.139E+03 0.345E+03   0.151E+03 0.118E+03 -.369E+03   -.167E+02 0.205E+02 0.247E+02
   -.338E+03 -.806E+02 0.438E+03   0.356E+03 0.811E+02 -.462E+03   -.180E+02 -.601E+00 0.241E+02
   0.222E+02 -.174E+03 -.370E+03   0.230E+01 0.180E+03 0.398E+03   -.245E+02 -.613E+01 -.281E+02
   0.947E+02 0.314E+03 0.426E+03   -.102E+03 -.330E+03 -.448E+03   0.756E+01 0.155E+02 0.225E+02
   0.226E+03 -.877E+02 0.402E+03   -.216E+03 0.109E+03 -.421E+03   -.106E+02 -.219E+02 0.181E+02
   -.214E+03 0.585E+02 -.391E+03   0.203E+03 -.776E+02 0.411E+03   0.113E+02 0.192E+02 -.198E+02
   0.237E+03 -.600E+02 0.285E+03   -.235E+03 0.863E+02 -.301E+03   -.164E+01 -.264E+02 0.159E+02
   0.531E+02 0.423E+02 0.315E+03   -.336E+02 -.233E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.851E+02 -.477E+02 -.344E+03   0.698E+02 0.290E+02 0.363E+03   0.154E+02 0.188E+02 -.191E+02
   -.214E+03 0.924E+02 -.290E+03   0.213E+03 -.119E+03 0.306E+03   0.113E+01 0.264E+02 -.154E+02
   0.341E+03 -.349E+03 0.131E+03   -.362E+03 0.365E+03 -.140E+03   0.213E+02 -.166E+02 0.847E+01
   0.261E+03 -.515E+03 0.929E+02   -.269E+03 0.534E+03 -.978E+02   0.840E+01 -.186E+02 0.484E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.360E+03 0.158E+03   -.105E+01 0.849E+01 0.570E+01
   -.401E+03 0.231E+02 -.185E+03   0.418E+03 -.246E+02 0.180E+03   -.168E+02 0.150E+01 0.510E+01
   0.124E+03 0.152E+03 -.707E+02   -.128E+03 -.149E+03 0.440E+02   0.479E+01 -.332E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.308E+03 -.243E+03 0.797E+02   0.213E+02 0.138E+02 0.224E+02
   -.308E+03 -.509E+02 -.702E+02   0.326E+03 0.577E+02 0.460E+02   -.180E+02 -.689E+01 0.243E+02
   -.319E+03 -.303E+02 -.371E+02   0.334E+03 0.431E+02 0.813E+01   -.150E+02 -.129E+02 0.291E+02
   0.124E+03 -.249E+03 -.454E+02   -.131E+03 0.260E+03 0.177E+02   0.670E+01 -.104E+02 0.278E+02
   0.445E+03 0.273E+02 0.762E+02   -.462E+03 -.362E+02 -.499E+02   0.165E+02 0.894E+01 -.263E+02
   -.177E+03 0.361E+03 0.411E+02   0.184E+03 -.375E+03 -.137E+02   -.701E+01 0.136E+02 -.276E+02
   0.240E+03 0.170E+02 0.197E+03   -.249E+03 -.201E+02 -.194E+03   0.860E+01 0.307E+01 -.305E+01
   0.284E+03 0.321E+02 0.236E+01   -.312E+03 -.432E+02 -.657E+01   0.282E+02 0.112E+02 0.422E+01
   -.288E+03 0.360E+03 -.107E+03   0.303E+03 -.378E+03 0.114E+03   -.151E+02 0.183E+02 -.770E+01
   -.179E+03 0.451E+03 -.570E+02   0.186E+03 -.474E+03 0.629E+02   -.729E+01 0.233E+02 -.592E+01
   -.268E+03 -.328E+03 0.913E+02   0.280E+03 0.334E+03 -.669E+02   -.119E+02 -.603E+01 -.245E+02
   -.273E+03 -.262E+03 0.850E+02   0.293E+03 0.277E+03 -.643E+02   -.201E+02 -.142E+02 -.208E+02
   0.389E+02 -.319E+02 -.103E+03   -.473E+02 0.220E+02 0.106E+03   0.841E+01 0.988E+01 -.338E+01
 -----------------------------------------------------------------------------------------------
   0.101E+00 -.579E+01 0.836E+01   -.284E-13 -.117E-11 -.313E-12   0.648E-01 0.607E+01 -.853E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04651      8.03784      9.61935         0.000365     -0.055132     -0.004575
     -1.35931      5.19610      7.70077        -0.001717     -0.014737     -0.007903
     12.09485      2.88959      1.48284         0.020399     -0.005105     -0.020715
      3.10376      7.83841      7.89011         0.007396     -0.025301      0.025400
      3.97539      3.98923      6.25425        -0.010247      0.003076     -0.018425
     -1.27696     10.44707     10.87824        -0.006490     -0.046798      0.002076
      8.43522      6.71378      3.12377         0.008504     -0.016616      0.008857
      8.34048      1.49390      3.11737         0.009637      0.044318     -0.036083
      8.56418      9.11038     12.78233        -0.027880      0.004480      0.031749
     -3.77216     11.50864     12.67995        -0.016142     -0.030648     -0.010083
      5.52426      8.87145     12.61843        -0.017335      0.005491     -0.013551
      8.48885      9.30087      1.69897        -0.007618     -0.006487      0.027844
      1.61344      2.84105      1.56122        -0.008668      0.000812      0.015208
     -1.38652      2.58500     12.57072        -0.010501     -0.012554     -0.023244
      9.82663      4.17495      3.24403         0.037721      0.061577     -0.009987
      5.36631      1.38267      3.00953         0.003359      0.010215     -0.005980
      1.62188      5.11699     10.94794         0.005481     -0.016385      0.021912
      8.59731      1.29796      6.15798         0.000424      0.003766      0.007207
     -1.33788     10.56893      7.75335        -0.008813     -0.007986      0.027930
      5.45685      6.79910      3.14168         0.013654      0.000508     -0.004008
      1.77417     10.60701     10.93719         0.046070     -0.013891     -0.019731
     -2.77952      7.78960     10.77050        -0.023910     -0.009852     -0.000907
      8.47950      6.54678      6.33476         0.006255      0.006242     -0.010960
     -1.46527      5.02687     10.85259         0.014549     -0.052865      0.004060
      5.49943      1.43266      6.25918         0.029842      0.023058     -0.049800
      5.45924      6.66443      6.39998        -0.025523      0.025022     -0.008175
     -2.88062      7.79968      7.58809         0.001012     -0.000676      0.000014
      3.83161      4.11736      3.09110         0.010283     -0.014619      0.001667
      3.19343      7.80563     11.02586        -0.008560      0.007912      0.021794
     10.09355      4.06388      6.39435         0.030538      0.021392     -0.007686
      2.94954      0.11339      1.80590         0.011180      0.034131      0.019121
      1.66133      5.17015      7.73399        -0.003232     -0.008688      0.030338
      1.80668     10.52359      7.72823        -0.014050      0.029697      0.021318
      1.86280      2.62977     12.62078        -0.011238      0.018807     -0.014328
      5.26381      9.31927      1.55221        -0.032270      0.009764      0.038324
      4.21367     11.70915     12.36502        -0.015850     -0.002175     -0.010773
     10.72859      0.27544      1.38614        -0.024183      0.002980     -0.006904
     11.96973      1.13503      1.43952         0.015965      0.016444      0.004329
     -1.31082      8.76418     10.76188         0.009984     -0.013222     -0.004636
     -0.04979      5.29702     11.34281        -0.016768     -0.001874     -0.006173
     -1.87398      6.62615      7.16023        -0.009865      0.009259     -0.006887
      2.22429      6.55397      7.32927         0.009948      0.014425     -0.002973
      6.93556      1.65873      6.71251        -0.015227     -0.008276     -0.000206
      5.01471     10.47284     12.07286        -0.015087     -0.027731     -0.006978
      6.69652      9.71729      1.69185         0.012393      0.018936      0.010518
     -5.18033     10.52671     12.63883         0.021689     -0.004206     -0.008124
      8.48757      3.06934      3.22696         0.010963      0.033866     -0.001773
      4.87441      5.24573      6.76390        -0.014333     -0.025130      0.008081
      4.72568      3.00085      2.59962        -0.000127     -0.001096     -0.008460
      2.40115      9.02778     11.41289        -0.000477      0.013253     -0.013168
      0.36476     10.33521      7.31961        -0.000067     -0.009898      0.002067
      9.18284      5.08915      7.07943        -0.006089      0.007140      0.009913
      0.33797      2.52818     12.49979         0.016486     -0.013600     -0.007223
      2.12449      1.33618      2.23434         0.021495     -0.003949     -0.000959
      6.96133      6.53695      2.44511        -0.029121     -0.003172     -0.008077
     11.17333      3.29096      2.67843         0.031683     -0.001654      0.007037
     -2.40643     10.90105     11.87197         0.004747      0.015478     -0.005310
     -1.94379      3.66136     11.28850         0.004774      0.032031     -0.008729
     -2.17217      3.96687      7.03976        -0.009360      0.004656      0.009862
      4.55717      7.66550      7.17060        -0.001484     -0.012853     -0.005773
      4.86992      0.18580      6.83426        -0.012475     -0.032659      0.020647
      4.56352      7.77442     11.63757        -0.007706      0.003213      0.014003
      4.75943      8.32149      2.57700        -0.002995      0.000877     -0.000552
      4.26119      0.12985      2.60444        -0.004926      0.002554     -0.006931
     -4.13249      7.64218      6.74873        -0.005651     -0.007603     -0.012154
      2.34262      3.77403     11.70790        -0.010767     -0.004661      0.004944
      2.40766      4.02534      2.60521        -0.014532     -0.009228     -0.010904
      2.90408     11.76640     11.61830        -0.016577     -0.008777      0.005332
      8.86178      8.25089      2.99055        -0.013511      0.020377      0.016059
      2.47386     11.66496      7.00045         0.003465     -0.014278     -0.007777
      2.48168      4.12969      6.93821         0.010387     -0.004656     -0.008150
     -4.08808      8.34505     11.61541         0.047764     -0.029881     -0.042814
      9.50999      0.83634      2.04692         0.003332      0.026651     -0.001508
     -0.06361      2.98517      1.64923         0.014636      0.005117     -0.004131
      0.18704     10.86218     11.39789        -0.037142      0.003377     -0.000858
     -2.39412      6.12778     11.24932        -0.043842      0.019381      0.005006
      0.22266      5.04741      7.20711        -0.019291      0.000603     -0.005151
      2.55501      9.20649      7.26574        -0.001145      0.004660     -0.002278
      4.64350      2.64953      6.83799        -0.006839     -0.002272      0.001568
      7.12077      8.49243     12.40584         0.020985     -0.010681     -0.014562
      4.36797     10.63400      1.92057        -0.004833     -0.022711      0.006909
      2.51431      1.36346     12.13141         0.002040      0.010462      0.005980
      9.50454      5.68307      2.52328         0.038153     -0.036307      0.013714
      6.83163      6.76454      7.00096         0.014498     -0.001266      0.009782
      6.94964      1.05349      2.47447         0.026489      0.049109      0.011705
     -2.18545      9.10129      7.25397         0.008516      0.023131      0.009287
      2.45185      6.54672     11.38805        -0.001173      0.019273      0.000781
      4.36187      5.49137      2.78877         0.010381      0.013286     -0.010024
     11.68917      1.20330     12.25507        -0.006729      0.000625     -0.012319
     -4.49578     10.62244      2.05822        -0.009194     -0.016611      0.015611
      9.60995      2.64881      6.65172        -0.015303     -0.022691     -0.001614
     11.65810      3.21307     14.16558         0.000607     -0.003621     -0.002871
     -1.52526     10.98899      9.37403         0.009539      0.000755     -0.033343
     -1.38369      4.97184      9.27959         0.000522      0.008806      0.008707
      3.42514      7.79255      9.45745         0.006795      0.000523     -0.034735
      5.36183      1.50831      4.76857         0.000451      0.000732      0.047694
      4.83541      8.93317      0.15035        -0.003895      0.004776     -0.016959
      3.29054      0.21316      0.33040        -0.009996     -0.010416     -0.013351
     10.33974      4.38880      4.95843         0.009323      0.003252      0.026778
      5.31261      6.91162      4.93216        -0.000877     -0.012553      0.016764
     -3.18436      7.58850      9.04598        -0.006011      0.003225      0.012056
      1.78930      4.88516      9.19251        -0.011130      0.000671     -0.031949
      3.76087      3.99945      4.68147         0.007859     -0.000876      0.016733
      3.74549     11.61956     13.91034         0.002849     -0.004486      0.005604
     -4.78228      8.55806      0.06096         0.004858      0.003334      0.031498
      8.65034      0.79516      4.53216         0.017698      0.025023      0.011767
      2.04732     10.65774      9.21002        -0.016638     -0.001690     -0.014251
      2.25842      2.97845     14.05542        -0.002522     -0.004655     -0.027208
      8.21370      6.34223      4.69939        -0.000011     -0.002777      0.020109
 -----------------------------------------------------------------------------------
    total drift:                                0.165409      0.279457     -0.178696


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.02997439 eV

  energy  without entropy=    -1004.02997439  energy(sigma->0) =    -1004.02997439
 
 d Force = 0.8108001E-03[ 0.160E-03, 0.146E-02]  d Energy = 0.6578547E-03 0.153E-03
 d Force = 0.1587291E+01[ 0.158E+01, 0.159E+01]  d Ewald  = 0.1547050E+01 0.402E-01


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


    POTLOK:  cpu time      2.2314: real time      2.2371


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


 stress matrix after NEB project (eV)
      0.17266     -0.03434     -0.08726
     -0.03488      0.10773      0.00780
     -0.08681      0.00778     -0.04204
  FORCES: max atom, RMS     0.072899    0.029958
  FORCE total and by dimension    0.312772    0.061577
  Stress total and by dimension    0.246683    0.172660


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


    WAVPRE:  cpu time      0.0172: real time      0.0174
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47036.27 KBytes
  max/ min on nodes  :       1796.29       1009.01

    ORTHCH:  cpu time      0.1759: real time      0.1765
    POTLOK:  cpu time      2.2422: real time      2.2478
    EDDIAG:  cpu time      0.5446: real time      0.5459
     LOOP+:  cpu time    212.0894: real time    212.6587


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.8859: real time      2.8935
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8930: real time      2.9006

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.2899386E-02  (-0.8661048E-01)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1571778 magnetization       0.0671195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.32941960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90805304
  PAW double counting   =     84695.59930259   -92129.89393595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.84702259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02707510 eV

  energy without entropy =    -1004.02707510  energy(sigma->0) =    -1004.02707510


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




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


    TRIAL :  cpu time      3.1441: real time      3.1522
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1454: real time      3.1537

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.4005927E-02  (-0.4005927E-02)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1571778 magnetization       0.0671195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.32941960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90805304
  PAW double counting   =     84695.59930259   -92129.89393595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.85102851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03108103 eV

  energy without entropy =    -1004.03108103  energy(sigma->0) =    -1004.03108103


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




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


    TRIAL :  cpu time      3.5028: real time      3.5120
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5037: real time      3.5133

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.2764952E-03  (-0.2764952E-03)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1571778 magnetization       0.0671195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.32941960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90805304
  PAW double counting   =     84695.59930259   -92129.89393595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.85130501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135752 eV

  energy without entropy =    -1004.03135752  energy(sigma->0) =    -1004.03135752


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




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


    TRIAL :  cpu time      3.3353: real time      3.3438
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3364: real time      3.3451

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.2270270E-04  (-0.2270341E-04)
 number of electron     770.9999911 magnetization       1.0000000
 augmentation part      164.1571778 magnetization       0.0671195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.32941960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90805304
  PAW double counting   =     84695.59930259   -92129.89393595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.85132771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03138022 eV

  energy without entropy =    -1004.03138022  energy(sigma->0) =    -1004.03138022


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




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


    TRIAL :  cpu time      3.4394: real time      3.4485
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      3.5982: real time      3.6079

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.4220434E-05  (-0.4219682E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1599568 magnetization       0.0671387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.32941960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90805304
  PAW double counting   =     84695.59930259   -92129.89393595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.85133193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03138444 eV

  energy without entropy =    -1004.03138444  energy(sigma->0) =    -1004.03138444


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




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


    POTLOK:  cpu time      0.4556: real time      0.4566
    SETDIJ:  cpu time      1.7644: real time      1.7690
    TRIAL :  cpu time      2.0478: real time      2.0534
    CORREC:  cpu time      3.1910: real time      3.1993
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.6197: real time      7.6401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1796194E-03  (-0.1378118E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606706 magnetization       0.0671425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.24454559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84560069
  PAW double counting   =     84697.09002074   -92131.50770806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75052001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03120483 eV

  energy without entropy =    -1004.03120483  energy(sigma->0) =    -1004.03120483


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




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


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      1.7606: real time      1.7652
    TRIAL :  cpu time      2.0118: real time      2.0173
    CORREC:  cpu time     12.9093: real time     12.9435
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time     17.3067: real time     17.3524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279870E-04  (-0.1366457E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1588780 magnetization       0.0670109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.42412316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85332258
  PAW double counting   =     84697.19674027   -92131.68309858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.51000613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03121762 eV

  energy without entropy =    -1004.03121762  energy(sigma->0) =    -1004.03121762


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




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


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.7738: real time      1.7783
    TRIAL :  cpu time      2.0202: real time      2.0257
    CORREC:  cpu time      3.1816: real time      3.1899
    CHARGE:  cpu time      0.1892: real time      0.1896
    --------------------------------------------
      LOOP:  cpu time      7.6304: real time      7.6506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3380813E-04  (-0.7741996E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1608094 magnetization       0.0670723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.05005111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89511303
  PAW double counting   =     84695.60962172   -92129.84750937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.17437311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03125143 eV

  energy without entropy =    -1004.03125143  energy(sigma->0) =    -1004.03125143


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




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


    POTLOK:  cpu time      0.5465: real time      0.5480
    SETDIJ:  cpu time      1.8059: real time      1.8105
    TRIAL :  cpu time      2.0050: real time      2.0104
    CORREC:  cpu time      3.1828: real time      3.1912
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6998: real time      7.7204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7573930E-04  (-0.2374136E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1609263 magnetization       0.0670938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.18671369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89953603
  PAW double counting   =     84695.91210871   -92130.29396813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.89823751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03132717 eV

  energy without entropy =    -1004.03132717  energy(sigma->0) =    -1004.03132717


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




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


    POTLOK:  cpu time      0.4570: real time      0.4582
    SETDIJ:  cpu time      1.8255: real time      1.8301
    TRIAL :  cpu time      2.0157: real time      2.0212
    CORREC:  cpu time      3.2382: real time      3.2468
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6955: real time      7.7162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2166172E-04  (-0.1346497E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1616080 magnetization       0.0671030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66428.00200460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89103813
  PAW double counting   =     84695.87378541   -92130.23027888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.09983630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03134883 eV

  energy without entropy =    -1004.03134883  energy(sigma->0) =    -1004.03134883


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




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


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.8244: real time      1.8291
    TRIAL :  cpu time      2.0350: real time      2.0405
    CORREC:  cpu time      3.1850: real time      3.1933
    CHARGE:  cpu time      0.1586: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6846: real time      7.7050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8786068E-05  (-0.5259316E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1617239 magnetization       0.0670979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.94204843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88672826
  PAW double counting   =     84696.05118855   -92130.45374275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.10943066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135762 eV

  energy without entropy =    -1004.03135762  energy(sigma->0) =    -1004.03135762


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.7990: real time      1.8036
    TRIAL :  cpu time      2.0121: real time      2.0175
    CORREC:  cpu time      3.1891: real time      3.1976
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6222: real time      7.6422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237495E-05  (-0.1269246E-05)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1614532 magnetization       0.0670924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.92709969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88514587
  PAW double counting   =     84696.17029031   -92130.59217861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.10346414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135886 eV

  energy without entropy =    -1004.03135886  energy(sigma->0) =    -1004.03135886


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5407: real time      0.5422
    SETDIJ:  cpu time      1.7977: real time      1.8023
    TRIAL :  cpu time      1.9999: real time      2.0052
    CORREC:  cpu time      3.1914: real time      3.1998
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.6918: real time      7.7123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5316979E-06  (-0.8126557E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1613421 magnetization       0.0670896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.90126139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88389165
  PAW double counting   =     84696.18562513   -92130.59437716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.14118395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135832 eV

  energy without entropy =    -1004.03135832  energy(sigma->0) =    -1004.03135832


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8155: real time      1.8201
    TRIAL :  cpu time      2.0191: real time      2.0246
    CORREC:  cpu time      3.2630: real time      3.2719
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7174: real time      7.7379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6575865E-06  (-0.6859224E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1612316 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.89653898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88350286
  PAW double counting   =     84696.21603741   -92130.62351291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.14679345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135767 eV

  energy without entropy =    -1004.03135767  energy(sigma->0) =    -1004.03135767


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5280: real time      0.5292
    SETDIJ:  cpu time      1.7823: real time      1.7869
    TRIAL :  cpu time      2.0121: real time      2.0175
    CORREC:  cpu time      3.1913: real time      3.1998
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6725: real time      7.6930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4540489E-06  (-0.5856421E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1611465 magnetization       0.0670882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.88813925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88299237
  PAW double counting   =     84696.23836609   -92130.64299963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.15752420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135721 eV

  energy without entropy =    -1004.03135721  energy(sigma->0) =    -1004.03135721


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4594
    SETDIJ:  cpu time      1.7696: real time      1.7742
    TRIAL :  cpu time      2.0221: real time      2.0277
    CORREC:  cpu time      3.2335: real time      3.2443
    CHARGE:  cpu time      0.1797: real time      0.1802
    --------------------------------------------
      LOOP:  cpu time      7.6641: real time      7.6869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3319583E-06  (-0.5176251E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1610758 magnetization       0.0670881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.88143941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88257134
  PAW double counting   =     84696.25853118   -92130.66134439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.16562301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135688 eV

  energy without entropy =    -1004.03135688  energy(sigma->0) =    -1004.03135688


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4956: real time      0.4970
    SETDIJ:  cpu time      1.7929: real time      1.7973
    TRIAL :  cpu time      2.0086: real time      2.0140
    CORREC:  cpu time      3.2078: real time      3.2168
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6646: real time      7.6857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2272573E-06  (-0.4641160E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1610160 magnetization       0.0670880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.87537138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88219339
  PAW double counting   =     84696.27624365   -92130.67760060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.17276911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135665 eV

  energy without entropy =    -1004.03135665  energy(sigma->0) =    -1004.03135665


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5238: real time      0.5251
    SETDIJ:  cpu time      1.8194: real time      1.8240
    TRIAL :  cpu time      2.0277: real time      2.0332
    CORREC:  cpu time      3.1860: real time      3.1976
    CHARGE:  cpu time      0.1738: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      7.7317: real time      7.7568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1403241E-06  (-0.4215181E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1609644 magnetization       0.0670880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.86992766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88185455
  PAW double counting   =     84696.29229488   -92130.69248131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.17904438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135651 eV

  energy without entropy =    -1004.03135651  energy(sigma->0) =    -1004.03135651


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5193: real time      0.5231
    SETDIJ:  cpu time      1.8069: real time      1.8112
    TRIAL :  cpu time      2.0118: real time      2.0168
    CORREC:  cpu time      3.2234: real time      3.2313
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.7212: real time      7.7425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6993650E-07  (-0.3870937E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1609195 magnetization       0.0670881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.86502800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88154977
  PAW double counting   =     84696.30694106   -92130.70615310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.18461358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135644 eV

  energy without entropy =    -1004.03135644  energy(sigma->0) =    -1004.03135644


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4731
    SETDIJ:  cpu time      1.7864: real time      1.7906
    TRIAL :  cpu time      2.0097: real time      2.0147
    CORREC:  cpu time      3.2024: real time      3.2102
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6304: real time      7.6492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9007636E-08  (-0.3564400E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1608802 magnetization       0.0670882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.86062016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88127571
  PAW double counting   =     84696.32039634   -92130.71879213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.18956359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135643 eV

  energy without entropy =    -1004.03135643  energy(sigma->0) =    -1004.03135643


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.7782: real time      1.7824
    TRIAL :  cpu time      2.0084: real time      2.0134
    CORREC:  cpu time      3.2367: real time      3.2446
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.6452: real time      7.6639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3568130E-07  (-0.3270852E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1608457 magnetization       0.0670883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.85668066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88103076
  PAW double counting   =     84696.33275072   -92130.73045348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19395121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135647 eV

  energy without entropy =    -1004.03135647  energy(sigma->0) =    -1004.03135647


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5407: real time      0.5420
    SETDIJ:  cpu time      1.8175: real time      1.8218
    TRIAL :  cpu time      2.0341: real time      2.0391
    CORREC:  cpu time      3.2141: real time      3.2219
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.7667: real time      7.7858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6353366E-07  (-0.2991804E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1608153 magnetization       0.0670884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.85320050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88081431
  PAW double counting   =     84696.34401223   -92130.74111711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19781287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135653 eV

  energy without entropy =    -1004.03135653  energy(sigma->0) =    -1004.03135653


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.8011: real time      1.8054
    TRIAL :  cpu time      2.0411: real time      2.0462
    CORREC:  cpu time      3.1916: real time      3.1993
    CHARGE:  cpu time      0.1733: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      7.6730: real time      7.6918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8090865E-07  (-0.2726651E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1607885 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.85016007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88062514
  PAW double counting   =     84696.35421288   -92130.75079298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20118898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135661 eV

  energy without entropy =    -1004.03135661  energy(sigma->0) =    -1004.03135661


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.7578: real time      1.7620
    TRIAL :  cpu time      2.0143: real time      2.0192
    CORREC:  cpu time      3.2317: real time      3.2396
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6283: real time      7.6469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8643838E-07  (-0.2514529E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1607645 magnetization       0.0670888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.84753320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88046159
  PAW double counting   =     84696.36340521   -92130.75951604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20412167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135670 eV

  energy without entropy =    -1004.03135670  energy(sigma->0) =    -1004.03135670


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.7630: real time      1.7671
    TRIAL :  cpu time      2.0423: real time      2.0473
    CORREC:  cpu time      3.2860: real time      3.2940
    CHARGE:  cpu time      0.1834: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      7.7359: real time      7.7549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8985808E-07  (-0.2335164E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1607428 magnetization       0.0670890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.84525824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88032024
  PAW double counting   =     84696.37162574   -92130.76730711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20668483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135679 eV

  energy without entropy =    -1004.03135679  energy(sigma->0) =    -1004.03135679


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5303: real time      0.5315
    SETDIJ:  cpu time      1.7858: real time      1.7901
    TRIAL :  cpu time      1.9996: real time      2.0046
    CORREC:  cpu time      3.2066: real time      3.2175
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6811: real time      7.7033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9239011E-07  (-0.2153097E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1607233 magnetization       0.0670892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.84329847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88019886
  PAW double counting   =     84696.37895820   -92130.77423713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20892575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135688 eV

  energy without entropy =    -1004.03135688  energy(sigma->0) =    -1004.03135688


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.7898: real time      1.7941
    TRIAL :  cpu time      2.0176: real time      2.0226
    CORREC:  cpu time      3.1753: real time      3.1830
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5980: real time      7.6170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8608913E-07  (-0.2002656E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1607053 magnetization       0.0670894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.84163045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88009540
  PAW double counting   =     84696.38548895   -92130.78039678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21086151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135697 eV

  energy without entropy =    -1004.03135697  energy(sigma->0) =    -1004.03135697


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.7980: real time      1.8023
    TRIAL :  cpu time      2.0368: real time      2.0419
    CORREC:  cpu time      3.2555: real time      3.2634
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7107: real time      7.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7683411E-07  (-0.1903148E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606880 magnetization       0.0670896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.84017708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88000545
  PAW double counting   =     84696.39138163   -92130.78594569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21256876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135705 eV

  energy without entropy =    -1004.03135705  energy(sigma->0) =    -1004.03135705


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.8259: real time      1.8302
    TRIAL :  cpu time      2.0005: real time      2.0054
    CORREC:  cpu time      3.5628: real time      3.5715
    CHARGE:  cpu time      0.1610: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.0137: real time      8.0333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7313793E-07  (-0.1821372E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606711 magnetization       0.0670898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83884232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87992307
  PAW double counting   =     84696.39687889   -92130.79111529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21414887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135712 eV

  energy without entropy =    -1004.03135712  energy(sigma->0) =    -1004.03135712


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4811
    SETDIJ:  cpu time      1.7684: real time      1.7726
    TRIAL :  cpu time      2.0281: real time      2.0331
    CORREC:  cpu time      3.2351: real time      3.2431
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6708: real time      7.6898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7046037E-07  (-0.1749347E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606545 magnetization       0.0670899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83759549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87984689
  PAW double counting   =     84696.40197044   -92130.79588918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21563725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135719 eV

  energy without entropy =    -1004.03135719  energy(sigma->0) =    -1004.03135719


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4693
    SETDIJ:  cpu time      1.8007: real time      1.8050
    TRIAL :  cpu time      2.0229: real time      2.0279
    CORREC:  cpu time      3.1725: real time      3.1803
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6229: real time      7.6453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6792834E-07  (-0.1685222E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606381 magnetization       0.0670901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83642099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87977580
  PAW double counting   =     84696.40667374   -92130.80028269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21705053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135726 eV

  energy without entropy =    -1004.03135726  energy(sigma->0) =    -1004.03135726


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.7607: real time      1.7648
    TRIAL :  cpu time      2.0539: real time      2.0590
    CORREC:  cpu time      3.2346: real time      3.2426
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6683: real time      7.6874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6551272E-07  (-0.1624308E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606218 magnetization       0.0670902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83530845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87970920
  PAW double counting   =     84696.41103445   -92130.80433855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21840138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135732 eV

  energy without entropy =    -1004.03135732  energy(sigma->0) =    -1004.03135732


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.7564: real time      1.7605
    TRIAL :  cpu time      2.0091: real time      2.0141
    CORREC:  cpu time      3.4399: real time      3.4483
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.8203: real time      7.8398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6306800E-07  (-0.1568451E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1606058 magnetization       0.0670903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83425542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87964698
  PAW double counting   =     84696.41501051   -92130.80801221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21969465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135739 eV

  energy without entropy =    -1004.03135739  energy(sigma->0) =    -1004.03135739


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4908: real time      0.4920
    SETDIJ:  cpu time      1.7929: real time      1.7971
    TRIAL :  cpu time      2.0215: real time      2.0266
    CORREC:  cpu time      3.2376: real time      3.2456
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.7036: real time      7.7227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6073969E-07  (-0.1522383E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1605898 magnetization       0.0670904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83325139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87958829
  PAW double counting   =     84696.41874073   -92130.81144131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22094117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135745 eV

  energy without entropy =    -1004.03135745  energy(sigma->0) =    -1004.03135745


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.7565: real time      1.7606
    TRIAL :  cpu time      2.0018: real time      2.0069
    CORREC:  cpu time      3.1664: real time      3.1742
    CHARGE:  cpu time      0.1585: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5456: real time      7.5645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5982292E-07  (-0.1475987E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1605739 magnetization       0.0670905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83229935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87953358
  PAW double counting   =     84696.42204576   -92130.81444341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22214149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135751 eV

  energy without entropy =    -1004.03135751  energy(sigma->0) =    -1004.03135751


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.8022: real time      1.8064
    TRIAL :  cpu time      2.0222: real time      2.0273
    CORREC:  cpu time      3.2563: real time      3.2643
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.7137: real time      7.7331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5858601E-07  (-0.1429838E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1605582 magnetization       0.0670905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83138562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87948164
  PAW double counting   =     84696.42522135   -92130.81731509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22330725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135757 eV

  energy without entropy =    -1004.03135757  energy(sigma->0) =    -1004.03135757


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.7779: real time      1.7821
    TRIAL :  cpu time      2.0361: real time      2.0412
    CORREC:  cpu time      3.2474: real time      3.2554
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.6956: real time      7.7146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5682523E-07  (-0.1386868E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1605426 magnetization       0.0670906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.83051797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87943326
  PAW double counting   =     84696.42795188   -92130.81973995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22443224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135762 eV

  energy without entropy =    -1004.03135762  energy(sigma->0) =    -1004.03135762


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




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5350: real time      0.5363
    SETDIJ:  cpu time      1.8094: real time      1.8137
    TRIAL :  cpu time      2.0406: real time      2.0457
    CORREC:  cpu time      3.1834: real time      3.1928
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.7385: real time      7.7592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5571928E-07  (-0.1343738E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1605272 magnetization       0.0670906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82968074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87938715
  PAW double counting   =     84696.43058313   -92130.82206429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22553033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135768 eV

  energy without entropy =    -1004.03135768  energy(sigma->0) =    -1004.03135768


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




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4700: real time      0.4711
    SETDIJ:  cpu time      1.7642: real time      1.7688
    TRIAL :  cpu time      1.9926: real time      1.9981
    CORREC:  cpu time      3.2297: real time      3.2382
    CHARGE:  cpu time      0.1586: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6160: real time      7.6366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5430775E-07  (-0.1298354E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1605119 magnetization       0.0670906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82887623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87934340
  PAW double counting   =     84696.43289058   -92130.82406456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22659833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135773 eV

  energy without entropy =    -1004.03135773  energy(sigma->0) =    -1004.03135773


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




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4782
    SETDIJ:  cpu time      1.7758: real time      1.7804
    TRIAL :  cpu time      2.0165: real time      2.0219
    CORREC:  cpu time      3.1737: real time      3.1821
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.6043: real time      7.6246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5222682E-07  (-0.1254338E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604969 magnetization       0.0670905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82810881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87930254
  PAW double counting   =     84696.43496396   -92130.82583134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22763154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135778 eV

  energy without entropy =    -1004.03135778  energy(sigma->0) =    -1004.03135778


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




--------------------------------------- Iteration      6(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4626
    SETDIJ:  cpu time      1.7807: real time      1.7851
    TRIAL :  cpu time      2.0248: real time      2.0304
    CORREC:  cpu time      3.2625: real time      3.2713
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.6879: real time      7.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5024776E-07  (-0.1207930E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604823 magnetization       0.0670905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82736420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87926314
  PAW double counting   =     84696.43685297   -92130.82741713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22864002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135784 eV

  energy without entropy =    -1004.03135784  energy(sigma->0) =    -1004.03135784


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




--------------------------------------- Iteration      6(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8031: real time      1.8077
    TRIAL :  cpu time      2.0082: real time      2.0137
    CORREC:  cpu time      3.1541: real time      3.1624
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5829: real time      7.6031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4755566E-07  (-0.1168291E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604679 magnetization       0.0670904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82665691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87922661
  PAW double counting   =     84696.43846734   -92130.82873129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22961104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135788 eV

  energy without entropy =    -1004.03135788  energy(sigma->0) =    -1004.03135788


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




--------------------------------------- Iteration      6(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4911: real time      0.4923
    SETDIJ:  cpu time      1.8027: real time      1.8073
    TRIAL :  cpu time      2.0105: real time      2.0161
    CORREC:  cpu time      3.1767: real time      3.1851
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.6414: real time      7.6621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4628964E-07  (-0.1127657E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604537 magnetization       0.0670903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82596859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87919125
  PAW double counting   =     84696.43995983   -92130.82992824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23055959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135793 eV

  energy without entropy =    -1004.03135793  energy(sigma->0) =    -1004.03135793


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




--------------------------------------- Iteration      6(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4790: real time      0.4803
    SETDIJ:  cpu time      1.8009: real time      1.8054
    TRIAL :  cpu time      1.9991: real time      2.0046
    CORREC:  cpu time      3.1642: real time      3.1728
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.6032: real time      7.6239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4486355E-07  (-0.1092728E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604399 magnetization       0.0670902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82531205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87915804
  PAW double counting   =     84696.44128814   -92130.83096512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23147438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135797 eV

  energy without entropy =    -1004.03135797  energy(sigma->0) =    -1004.03135797


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




--------------------------------------- Iteration      6(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.7800: real time      1.7845
    TRIAL :  cpu time      2.0552: real time      2.0608
    CORREC:  cpu time      3.1766: real time      3.1851
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.6306: real time      7.6512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4454341E-07  (-0.1064890E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604261 magnetization       0.0670900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82467529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87912591
  PAW double counting   =     84696.44255281   -92130.83194318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23236567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135802 eV

  energy without entropy =    -1004.03135802  energy(sigma->0) =    -1004.03135802


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




--------------------------------------- Iteration      6(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4701
    SETDIJ:  cpu time      1.7557: real time      1.7602
    TRIAL :  cpu time      2.0063: real time      2.0118
    CORREC:  cpu time      3.1640: real time      3.1723
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5544: real time      7.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4528556E-07  (-0.1042195E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1604125 magnetization       0.0670899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82405861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87909502
  PAW double counting   =     84696.44374811   -92130.83285490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23323508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135806 eV

  energy without entropy =    -1004.03135806  energy(sigma->0) =    -1004.03135806


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




--------------------------------------- Iteration      6(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4665: real time      0.4676
    SETDIJ:  cpu time      1.7708: real time      1.7753
    TRIAL :  cpu time      2.0209: real time      2.0264
    CORREC:  cpu time      3.2094: real time      3.2179
    CHARGE:  cpu time      0.1579: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6264: real time      7.6470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4695903E-07  (-0.1024407E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603989 magnetization       0.0670897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82345506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87906483
  PAW double counting   =     84696.44491498   -92130.83374142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23408885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135811 eV

  energy without entropy =    -1004.03135811  energy(sigma->0) =    -1004.03135811


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




--------------------------------------- Iteration      6(  48)  ---------------------------------------


    POTLOK:  cpu time      0.5253: real time      0.5265
    SETDIJ:  cpu time      1.7831: real time      1.7877
    TRIAL :  cpu time      2.0010: real time      2.0066
    CORREC:  cpu time      3.2074: real time      3.2159
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6763: real time      7.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4922913E-07  (-0.1013341E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603854 magnetization       0.0670894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82286412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87903538
  PAW double counting   =     84696.44605096   -92130.83460071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23492707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135816 eV

  energy without entropy =    -1004.03135816  energy(sigma->0) =    -1004.03135816


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




--------------------------------------- Iteration      6(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4672
    SETDIJ:  cpu time      1.8355: real time      1.8402
    TRIAL :  cpu time      2.0214: real time      2.0270
    CORREC:  cpu time      3.1889: real time      3.1973
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6717: real time      7.6922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5292532E-07  (-0.1006089E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603719 magnetization       0.0670892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82227773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87900613
  PAW double counting   =     84696.44717627   -92130.83545217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23575812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135821 eV

  energy without entropy =    -1004.03135821  energy(sigma->0) =    -1004.03135821


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




--------------------------------------- Iteration      6(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4597
    SETDIJ:  cpu time      1.7664: real time      1.7708
    TRIAL :  cpu time      2.0080: real time      2.0135
    CORREC:  cpu time      3.1902: real time      3.1986
    CHARGE:  cpu time      0.1578: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5818: real time      7.6023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5689799E-07  (-0.1010299E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603583 magnetization       0.0670889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82169620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87897713
  PAW double counting   =     84696.44830189   -92130.83630645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23658204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135827 eV

  energy without entropy =    -1004.03135827  energy(sigma->0) =    -1004.03135827


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




--------------------------------------- Iteration      6(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4967: real time      0.4979
    SETDIJ:  cpu time      1.7566: real time      1.7612
    TRIAL :  cpu time      2.0009: real time      2.0064
    CORREC:  cpu time      3.1752: real time      3.1837
    CHARGE:  cpu time      0.1600: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5910: real time      7.6111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6325718E-07  (-0.1019641E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603444 magnetization       0.0670887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82111185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87894797
  PAW double counting   =     84696.44943493   -92130.83716660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23741019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135833 eV

  energy without entropy =    -1004.03135833  energy(sigma->0) =    -1004.03135833


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




--------------------------------------- Iteration      6(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5258: real time      0.5273
    SETDIJ:  cpu time      1.7710: real time      1.7756
    TRIAL :  cpu time      2.0749: real time      2.0805
    CORREC:  cpu time      3.3399: real time      3.3486
    CHARGE:  cpu time      0.1774: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      7.8898: real time      7.9109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7038761E-07  (-0.1040339E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603302 magnetization       0.0670884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.82052750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87891883
  PAW double counting   =     84696.45058764   -92130.83804295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23824182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135840 eV

  energy without entropy =    -1004.03135840  energy(sigma->0) =    -1004.03135840


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




--------------------------------------- Iteration      6(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      1.8067: real time      1.8111
    TRIAL :  cpu time      2.0423: real time      2.0478
    CORREC:  cpu time      3.4155: real time      3.4247
    CHARGE:  cpu time      0.1753: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      7.8982: real time      7.9195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7949711E-07  (-0.1071214E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1603154 magnetization       0.0670882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81993589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87888931
  PAW double counting   =     84696.45176575   -92130.83893836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23908670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135848 eV

  energy without entropy =    -1004.03135848  energy(sigma->0) =    -1004.03135848


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




--------------------------------------- Iteration      6(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5256: real time      0.5270
    SETDIJ:  cpu time      1.7990: real time      1.8034
    TRIAL :  cpu time      1.9982: real time      2.0037
    CORREC:  cpu time      3.2405: real time      3.2492
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.7236: real time      7.7445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9013456E-07  (-0.1120077E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1602998 magnetization       0.0670879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81933267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87885920
  PAW double counting   =     84696.45299077   -92130.83987046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23995281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135857 eV

  energy without entropy =    -1004.03135857  energy(sigma->0) =    -1004.03135857


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




--------------------------------------- Iteration      6(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4788: real time      0.4799
    SETDIJ:  cpu time      1.8231: real time      1.8278
    TRIAL :  cpu time      2.2497: real time      2.2558
    CORREC:  cpu time      3.2085: real time      3.2172
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.9191: real time      7.9404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041481E-06  (-0.1190496E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1602831 magnetization       0.0670877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81870906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87882807
  PAW double counting   =     84696.45427130   -92130.84084402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24085237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135868 eV

  energy without entropy =    -1004.03135868  energy(sigma->0) =    -1004.03135868


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




--------------------------------------- Iteration      6(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.7568: real time      1.7613
    TRIAL :  cpu time      2.0490: real time      2.0545
    CORREC:  cpu time      3.1880: real time      3.1964
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6127: real time      7.6330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223088E-06  (-0.1308197E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1602647 magnetization       0.0670876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81805771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87879559
  PAW double counting   =     84696.45564519   -92130.84188781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24180146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135880 eV

  energy without entropy =    -1004.03135880  energy(sigma->0) =    -1004.03135880


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




--------------------------------------- Iteration      6(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5175: real time      0.5190
    SETDIJ:  cpu time      1.7995: real time      1.8041
    TRIAL :  cpu time      2.0107: real time      2.0162
    CORREC:  cpu time      3.2109: real time      3.2193
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.6995: real time      7.7200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1494918E-06  (-0.1461123E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1602443 magnetization       0.0670875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81736129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87876098
  PAW double counting   =     84696.45715781   -92130.84303779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24282607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135895 eV

  energy without entropy =    -1004.03135895  energy(sigma->0) =    -1004.03135895


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




--------------------------------------- Iteration      6(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4903
    SETDIJ:  cpu time      1.7782: real time      1.7826
    TRIAL :  cpu time      2.0016: real time      2.0070
    CORREC:  cpu time      3.2145: real time      3.2232
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6426: real time      7.6630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803564E-06  (-0.1535616E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1602246 magnetization       0.0670876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81660940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87872373
  PAW double counting   =     84696.45883318   -92130.84431066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24394338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135913 eV

  energy without entropy =    -1004.03135913  energy(sigma->0) =    -1004.03135913


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




--------------------------------------- Iteration      6(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.7652: real time      1.7697
    TRIAL :  cpu time      2.0174: real time      2.0231
    CORREC:  cpu time      3.2398: real time      3.2483
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6451: real time      7.6657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1785374E-06  (-0.1363795E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1602123 magnetization       0.0670876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81590722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87868884
  PAW double counting   =     84696.46047341   -92130.84556773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24499401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135931 eV

  energy without entropy =    -1004.03135931  energy(sigma->0) =    -1004.03135931


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




--------------------------------------- Iteration      6(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      1.7914: real time      1.7960
    TRIAL :  cpu time      2.0066: real time      2.0121
    CORREC:  cpu time      3.2259: real time      3.2344
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.6445: real time      7.6652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300359E-06  (-0.4967564E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1601407 magnetization       0.0670877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81548618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87866847
  PAW double counting   =     84696.46141621   -92130.84626336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24564199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03135944 eV

  energy without entropy =    -1004.03135944  energy(sigma->0) =    -1004.03135944


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




--------------------------------------- Iteration      6(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5226: real time      0.5240
    SETDIJ:  cpu time      1.7613: real time      1.7656
    TRIAL :  cpu time      2.0409: real time      2.0464
    CORREC:  cpu time      3.1920: real time      3.2028
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.6826: real time      7.7056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7575291E-06  (-0.1826829E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1601306 magnetization       0.0670879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81301351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87854657
  PAW double counting   =     84696.46724619   -92130.85069121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24939564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136020 eV

  energy without entropy =    -1004.03136020  energy(sigma->0) =    -1004.03136020


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




--------------------------------------- Iteration      6(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.7647: real time      1.7693
    TRIAL :  cpu time      2.0396: real time      2.0451
    CORREC:  cpu time      3.2255: real time      3.2340
    CHARGE:  cpu time      0.1590: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6548: real time      7.6756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801673E-06  (-0.3289885E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600827 magnetization       0.0670883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81276806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87853511
  PAW double counting   =     84696.46798850   -92130.85122530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24983803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136038 eV

  energy without entropy =    -1004.03136038  energy(sigma->0) =    -1004.03136038


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




--------------------------------------- Iteration      6(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4687: real time      0.4698
    SETDIJ:  cpu time      1.7760: real time      1.7805
    TRIAL :  cpu time      2.0202: real time      2.0259
    CORREC:  cpu time      3.2362: real time      3.2447
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6610: real time      7.6815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006579E-06  (-0.2134236E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600749 magnetization       0.0670884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81152477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87847658
  PAW double counting   =     84696.47164447   -92130.85391378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25199067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136078 eV

  energy without entropy =    -1004.03136078  energy(sigma->0) =    -1004.03136078


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




--------------------------------------- Iteration      6(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4690
    SETDIJ:  cpu time      1.7615: real time      1.7659
    TRIAL :  cpu time      2.0180: real time      2.0235
    CORREC:  cpu time      3.2262: real time      3.2349
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.6383: real time      7.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2057059E-06  (-0.1416777E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600569 magnetization       0.0670883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81133506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87846750
  PAW double counting   =     84696.47225280   -92130.85435683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25233680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136098 eV

  energy without entropy =    -1004.03136098  energy(sigma->0) =    -1004.03136098


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




--------------------------------------- Iteration      6(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.7870: real time      1.7915
    TRIAL :  cpu time      2.0048: real time      2.0103
    CORREC:  cpu time      3.1727: real time      3.1811
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5850: real time      7.6051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1464505E-06  (-0.1251251E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600453 magnetization       0.0670885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81086790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87844568
  PAW double counting   =     84696.47364840   -92130.85538668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25314804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136113 eV

  energy without entropy =    -1004.03136113  energy(sigma->0) =    -1004.03136113


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




--------------------------------------- Iteration      6(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4635
    SETDIJ:  cpu time      1.8412: real time      1.8459
    TRIAL :  cpu time      2.0137: real time      2.0192
    CORREC:  cpu time      3.1583: real time      3.1666
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.6412: real time      7.6618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1246954E-06  (-0.1048836E-06)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600292 magnetization       0.0670885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81058805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87843263
  PAW double counting   =     84696.47447261   -92130.85598719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25363866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136125 eV

  energy without entropy =    -1004.03136125  energy(sigma->0) =    -1004.03136125


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




--------------------------------------- Iteration      6(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4608
    SETDIJ:  cpu time      1.7859: real time      1.7903
    TRIAL :  cpu time      2.0220: real time      2.0275
    CORREC:  cpu time      3.2261: real time      3.2349
    EDDIAG:  cpu time      0.5350: real time      0.5363
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      8.1878: real time      8.2098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8774805E-07  (-0.7459576E-07)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600205 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90935456
  Ewald energy   TEWEN  =     -3207.65024876
  -Hartree energ DENC   =    -66427.81014807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87841226
  PAW double counting   =     84696.47572331   -92130.85691107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25438517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03136134 eV

  energy without entropy =    -1004.03136134  energy(sigma->0) =    -1004.03136134


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


  average scaling for gradient   0.5570


 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 -87.1266       2 -54.9169       3 -51.8386       4 -55.1607       5 -55.0877
       6 -51.3899       7 -50.6230       8 -52.0760       9 -50.3886      10-103.8965
      11-105.1546      12-103.9370      13-104.8668      14-105.4130      15-103.9382
      16-105.2446      17-106.2794      18-105.7618      19-105.6446      20-105.4775
      21-105.5394      22-104.8420      23-105.5347      24 -85.5185      25 -85.5307
      26 -86.2682      27 -85.4472      28 -85.3683      29 -85.6726      30 -85.2559
      31 -83.8291      32 -87.2042      33 -85.5701      34 -84.4432      35 -85.3384
      36 -85.5847      37 -86.3211      38-126.0780      39-124.4159      40-125.7607
      41-126.6574      42-127.7259      43-125.5844      44-125.4859      45-125.0327
      46-122.4739      47-123.3747      48-127.2596      49-125.3358      50-125.7105
      51-125.5979      52-125.3666      53-124.9054      54-124.2644      55-123.0737
      56-123.3420      57-122.9741      58-125.4808      59-126.4698      60-126.9944
      61-125.4968      62-125.4434      63-125.3748      64-124.2862      65-125.4115
      66-124.9989      67-125.1705      68-125.5211      69-122.5444      70-125.4852
      71-127.5906      72-122.7954      73-126.2689      74-123.6629      75-123.5722
      76-125.3227      77-127.6243      78-126.8355      79-126.7725      80-122.9038
      81-126.9958      82-124.3461      83-122.5774      84-125.9568      85-123.6400
      86-125.5671      87-125.8573      88-125.3938      89-125.5965      90-124.0410
      91-125.5190      92-123.7382      93-123.5544      94-126.8637      95-127.0352
      96-125.4728      97-125.4047      98-124.0405      99-124.9089     100-126.0352
     101-125.3137     102-126.8559     103-126.8153     104-127.1488     105-122.3716
     106-123.8783     107-125.6795     108-124.6954     109-123.2754
 
 
 
 E-fermi :   0.4827     XC(G=0):  -6.6538     alpha+bet : -6.1431

 Fermi energy:         0.4826643132

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1209      1.00000
      2    -141.0439      1.00000
      3    -140.8742      1.00000
      4    -138.0095      1.00000
      5    -137.7623      1.00000
      6    -137.3226      1.00000
      7    -136.5493      1.00000
      8    -136.3176      1.00000
      9    -114.5293      1.00000
     10    -107.1064      1.00000
     11    -106.5858      1.00000
     12    -106.4672      1.00000
     13    -106.3603      1.00000
     14    -106.3596      1.00000
     15    -106.3032      1.00000
     16    -106.2368      1.00000
     17    -106.0672      1.00000
     18    -105.9770      1.00000
     19    -105.6907      1.00000
     20    -105.6640      1.00000
     21    -104.7632      1.00000
     22    -104.7618      1.00000
     23    -104.7197      1.00000
     24     -95.3663      1.00000
     25     -95.3388      1.00000
     26     -95.3206      1.00000
     27     -95.2812      1.00000
     28     -95.2681      1.00000
     29     -95.2390      1.00000
     30     -95.1234      1.00000
     31     -95.0864      1.00000
     32     -95.0735      1.00000
     33     -92.3027      1.00000
     34     -92.1935      1.00000
     35     -92.1791      1.00000
     36     -92.0575      1.00000
     37     -91.9432      1.00000
     38     -91.9271      1.00000
     39     -91.5707      1.00000
     40     -91.5293      1.00000
     41     -91.5122      1.00000
     42     -90.7912      1.00000
     43     -90.7648      1.00000
     44     -90.7348      1.00000
     45     -90.5447      1.00000
     46     -90.5300      1.00000
     47     -90.5203      1.00000
     48     -70.4856      1.00000
     49     -70.4459      1.00000
     50     -70.3422      1.00000
     51     -66.8725      1.00000
     52     -66.8294      1.00000
     53     -66.8004      1.00000
     54     -66.3386      1.00000
     55     -66.3241      1.00000
     56     -66.2804      1.00000
     57     -66.2290      1.00000
     58     -66.1997      1.00000
     59     -66.1588      1.00000
     60     -66.1239      1.00000
     61     -66.1108      1.00000
     62     -66.1063      1.00000
     63     -66.1061      1.00000
     64     -66.0778      1.00000
     65     -66.0434      1.00000
     66     -66.0375      1.00000
     67     -66.0312      1.00000
     68     -65.9869      1.00000
     69     -65.9819      1.00000
     70     -65.9783      1.00000
     71     -65.9308      1.00000
     72     -65.8458      1.00000
     73     -65.7940      1.00000
     74     -65.7468      1.00000
     75     -65.7419      1.00000
     76     -65.7193      1.00000
     77     -65.6520      1.00000
     78     -65.4400      1.00000
     79     -65.4311      1.00000
     80     -65.4215      1.00000
     81     -65.4008      1.00000
     82     -65.3945      1.00000
     83     -65.3456      1.00000
     84     -64.5408      1.00000
     85     -64.5372      1.00000
     86     -64.4956      1.00000
     87     -64.4870      1.00000
     88     -64.4823      1.00000
     89     -64.4530      1.00000
     90     -64.4436      1.00000
     91     -64.4343      1.00000
     92     -64.4085      1.00000
     93     -26.5482      1.00000
     94     -25.9352      1.00000
     95     -25.7067      1.00000
     96     -25.2505      1.00000
     97     -25.1530      1.00000
     98     -25.0363      1.00000
     99     -24.9917      1.00000
    100     -24.8763      1.00000
    101     -24.8043      1.00000
    102     -24.7218      1.00000
    103     -24.5958      1.00000
    104     -24.4574      1.00000
    105     -24.3760      1.00000
    106     -24.2179      1.00000
    107     -23.8267      1.00000
    108     -23.7830      1.00000
    109     -23.7294      1.00000
    110     -23.3886      1.00000
    111     -23.2417      1.00000
    112     -23.2019      1.00000
    113     -23.1954      1.00000
    114     -23.1310      1.00000
    115     -23.0376      1.00000
    116     -23.0290      1.00000
    117     -22.9974      1.00000
    118     -22.9958      1.00000
    119     -22.8531      1.00000
    120     -22.8236      1.00000
    121     -22.7128      1.00000
    122     -22.6568      1.00000
    123     -22.5223      1.00000
    124     -22.3990      1.00000
    125     -22.3221      1.00000
    126     -22.3151      1.00000
    127     -22.2473      1.00000
    128     -22.2302      1.00000
    129     -22.1742      1.00000
    130     -22.1584      1.00000
    131     -22.1319      1.00000
    132     -22.1236      1.00000
    133     -22.0731      1.00000
    134     -22.0385      1.00000
    135     -22.0035      1.00000
    136     -21.9642      1.00000
    137     -21.9401      1.00000
    138     -21.9006      1.00000
    139     -21.7908      1.00000
    140     -21.7373      1.00000
    141     -21.4737      1.00000
    142     -21.3252      1.00000
    143     -21.1734      1.00000
    144     -21.1175      1.00000
    145     -20.8713      1.00000
    146     -20.8172      1.00000
    147     -20.7690      1.00000
    148     -20.6899      1.00000
    149     -20.6723      1.00000
    150     -20.3641      1.00000
    151     -20.1072      1.00000
    152     -20.0544      1.00000
    153     -19.9512      1.00000
    154     -19.9074      1.00000
    155     -19.8044      1.00000
    156     -19.7138      1.00000
    157     -19.5444      1.00000
    158     -19.3116      1.00000
    159     -19.2880      1.00000
    160     -19.0157      1.00000
    161     -18.9814      1.00000
    162     -18.8379      1.00000
    163     -18.7500      1.00000
    164     -18.5075      1.00000
    165     -15.0456      1.00000
    166     -14.4042      1.00000
    167     -14.0115      1.00000
    168     -13.8108      1.00000
    169     -13.3548      1.00000
    170     -12.8480      1.00000
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    173     -12.4885      1.00000
    174     -12.4079      1.00000
    175     -12.1162      1.00000
    176     -11.9492      1.00000
    177     -11.5853      1.00000
    178     -11.4987      1.00000
    179     -11.3582      1.00000
    180     -11.2963      1.00000
    181     -10.9606      1.00000
    182     -10.8375      1.00000
    183     -10.6893      1.00000
    184     -10.6382      1.00000
    185     -10.5310      1.00000
    186     -10.4457      1.00000
    187     -10.4323      1.00000
    188     -10.3113      1.00000
    189     -10.1726      1.00000
    190     -10.1198      1.00000
    191      -9.9964      1.00000
    192      -9.8909      1.00000
    193      -9.8114      1.00000
    194      -9.7374      1.00000
    195      -9.6187      1.00000
    196      -9.5760      1.00000
    197      -9.4300      1.00000
    198      -9.3275      1.00000
    199      -9.2920      1.00000
    200      -9.1751      1.00000
    201      -9.1230      1.00000
    202      -9.0508      1.00000
    203      -8.9929      1.00000
    204      -8.9435      1.00000
    205      -8.9085      1.00000
    206      -8.8851      1.00000
    207      -8.8333      1.00000
    208      -8.7862      1.00000
    209      -8.7694      1.00000
    210      -8.6615      1.00000
    211      -8.6320      1.00000
    212      -8.5879      1.00000
    213      -8.5037      1.00000
    214      -8.4733      1.00000
    215      -8.4608      1.00000
    216      -8.2679      1.00000
    217      -8.2161      1.00000
    218      -8.0557      1.00000
    219      -7.9714      1.00000
    220      -7.9533      1.00000
    221      -7.8800      1.00000
    222      -7.8460      1.00000
    223      -7.7527      1.00000
    224      -7.6876      1.00000
    225      -7.6290      1.00000
    226      -7.6029      1.00000
    227      -7.5756      1.00000
    228      -7.5339      1.00000
    229      -7.4978      1.00000
    230      -7.4379      1.00000
    231      -7.3950      1.00000
    232      -7.3706      1.00000
    233      -7.3492      1.00000
    234      -7.2858      1.00000
    235      -7.1220      1.00000
    236      -6.9866      1.00000
    237      -6.9088      1.00000
    238      -6.8612      1.00000
    239      -6.8177      1.00000
    240      -6.7687      1.00000
    241      -6.7289      1.00000
    242      -6.6908      1.00000
    243      -6.6774      1.00000
    244      -6.6104      1.00000
    245      -6.5988      1.00000
    246      -6.5333      1.00000
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    248      -6.4510      1.00000
    249      -6.4110      1.00000
    250      -6.3711      1.00000
    251      -6.3641      1.00000
    252      -6.3251      1.00000
    253      -6.2949      1.00000
    254      -6.2661      1.00000
    255      -6.2117      1.00000
    256      -6.2031      1.00000
    257      -6.1756      1.00000
    258      -6.1127      1.00000
    259      -6.1056      1.00000
    260      -6.0836      1.00000
    261      -6.0517      1.00000
    262      -6.0287      1.00000
    263      -6.0104      1.00000
    264      -5.9884      1.00000
    265      -5.9332      1.00000
    266      -5.9078      1.00000
    267      -5.8983      1.00000
    268      -5.8694      1.00000
    269      -5.8592      1.00000
    270      -5.8248      1.00000
    271      -5.8007      1.00000
    272      -5.7745      1.00000
    273      -5.7711      1.00000
    274      -5.7250      1.00000
    275      -5.6938      1.00000
    276      -5.6361      1.00000
    277      -5.6080      1.00000
    278      -5.5961      1.00000
    279      -5.5854      1.00000
    280      -5.5675      1.00000
    281      -5.5325      1.00000
    282      -5.5141      1.00000
    283      -5.5019      1.00000
    284      -5.4643      1.00000
    285      -5.4347      1.00000
    286      -5.3904      1.00000
    287      -5.3736      1.00000
    288      -5.3674      1.00000
    289      -5.3641      1.00000
    290      -5.3279      1.00000
    291      -5.3076      1.00000
    292      -5.2864      1.00000
    293      -5.2608      1.00000
    294      -5.2501      1.00000
    295      -5.2380      1.00000
    296      -5.1914      1.00000
    297      -5.1076      1.00000
    298      -5.0392      1.00000
    299      -5.0340      1.00000
    300      -4.9965      1.00000
    301      -4.9516      1.00000
    302      -4.8606      1.00000
    303      -4.8057      1.00000
    304      -4.7592      1.00000
    305      -4.7487      1.00000
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    520       9.8050      0.00000
 Fermi energy:         0.4826643132

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1199      1.00000
      2    -141.0438      1.00000
      3    -140.8743      1.00000
      4    -138.0095      1.00000
      5    -137.7623      1.00000
      6    -137.3226      1.00000
      7    -136.5493      1.00000
      8    -136.3176      1.00000
      9    -114.4270      1.00000
     10    -107.1065      1.00000
     11    -106.5858      1.00000
     12    -106.4672      1.00000
     13    -106.3603      1.00000
     14    -106.3596      1.00000
     15    -106.3032      1.00000
     16    -106.2368      1.00000
     17    -106.0672      1.00000
     18    -105.9770      1.00000
     19    -105.6907      1.00000
     20    -105.6640      1.00000
     21    -104.7632      1.00000
     22    -104.7618      1.00000
     23    -104.7196      1.00000
     24     -95.3652      1.00000
     25     -95.3373      1.00000
     26     -95.3199      1.00000
     27     -95.2811      1.00000
     28     -95.2681      1.00000
     29     -95.2390      1.00000
     30     -95.1236      1.00000
     31     -95.0866      1.00000
     32     -95.0736      1.00000
     33     -92.3027      1.00000
     34     -92.1935      1.00000
     35     -92.1791      1.00000
     36     -92.0575      1.00000
     37     -91.9432      1.00000
     38     -91.9271      1.00000
     39     -91.5707      1.00000
     40     -91.5294      1.00000
     41     -91.5122      1.00000
     42     -90.7912      1.00000
     43     -90.7647      1.00000
     44     -90.7348      1.00000
     45     -90.5446      1.00000
     46     -90.5299      1.00000
     47     -90.5203      1.00000
     48     -70.3522      1.00000
     49     -70.3269      1.00000
     50     -70.2600      1.00000
     51     -66.8726      1.00000
     52     -66.8295      1.00000
     53     -66.8002      1.00000
     54     -66.3386      1.00000
     55     -66.3241      1.00000
     56     -66.2804      1.00000
     57     -66.2291      1.00000
     58     -66.1998      1.00000
     59     -66.1589      1.00000
     60     -66.1240      1.00000
     61     -66.1108      1.00000
     62     -66.1064      1.00000
     63     -66.1061      1.00000
     64     -66.0778      1.00000
     65     -66.0434      1.00000
     66     -66.0376      1.00000
     67     -66.0312      1.00000
     68     -65.9869      1.00000
     69     -65.9819      1.00000
     70     -65.9783      1.00000
     71     -65.9308      1.00000
     72     -65.8458      1.00000
     73     -65.7940      1.00000
     74     -65.7468      1.00000
     75     -65.7418      1.00000
     76     -65.7193      1.00000
     77     -65.6520      1.00000
     78     -65.4400      1.00000
     79     -65.4311      1.00000
     80     -65.4215      1.00000
     81     -65.4003      1.00000
     82     -65.3945      1.00000
     83     -65.3458      1.00000
     84     -64.5408      1.00000
     85     -64.5372      1.00000
     86     -64.4956      1.00000
     87     -64.4870      1.00000
     88     -64.4822      1.00000
     89     -64.4529      1.00000
     90     -64.4436      1.00000
     91     -64.4343      1.00000
     92     -64.4084      1.00000
     93     -26.5347      1.00000
     94     -25.9352      1.00000
     95     -25.7051      1.00000
     96     -25.2357      1.00000
     97     -25.1475      1.00000
     98     -25.0339      1.00000
     99     -24.9795      1.00000
    100     -24.8761      1.00000
    101     -24.7998      1.00000
    102     -24.7214      1.00000
    103     -24.5938      1.00000
    104     -24.4341      1.00000
    105     -24.3709      1.00000
    106     -24.2177      1.00000
    107     -23.8153      1.00000
    108     -23.7776      1.00000
    109     -23.7227      1.00000
    110     -23.3761      1.00000
    111     -23.2412      1.00000
    112     -23.1977      1.00000
    113     -23.1914      1.00000
    114     -23.1169      1.00000
    115     -23.0356      1.00000
    116     -23.0235      1.00000
    117     -22.9968      1.00000
    118     -22.9890      1.00000
    119     -22.8460      1.00000
    120     -22.8227      1.00000
    121     -22.7123      1.00000
    122     -22.6547      1.00000
    123     -22.5122      1.00000
    124     -22.3937      1.00000
    125     -22.3178      1.00000
    126     -22.3123      1.00000
    127     -22.2432      1.00000
    128     -22.2264      1.00000
    129     -22.1710      1.00000
    130     -22.1568      1.00000
    131     -22.1300      1.00000
    132     -22.1217      1.00000
    133     -22.0706      1.00000
    134     -22.0383      1.00000
    135     -22.0020      1.00000
    136     -21.9641      1.00000
    137     -21.9391      1.00000
    138     -21.9006      1.00000
    139     -21.7908      1.00000
    140     -21.7372      1.00000
    141     -21.4735      1.00000
    142     -21.3251      1.00000
    143     -21.1666      1.00000
    144     -21.0637      1.00000
    145     -20.8713      1.00000
    146     -20.8172      1.00000
    147     -20.7690      1.00000
    148     -20.6899      1.00000
    149     -20.6720      1.00000
    150     -20.3641      1.00000
    151     -20.0782      1.00000
    152     -20.0339      1.00000
    153     -19.9512      1.00000
    154     -19.9074      1.00000
    155     -19.8044      1.00000
    156     -19.7125      1.00000
    157     -19.5444      1.00000
    158     -19.3045      1.00000
    159     -19.2880      1.00000
    160     -19.0142      1.00000
    161     -18.9813      1.00000
    162     -18.8375      1.00000
    163     -18.7493      1.00000
    164     -18.5075      1.00000
    165     -15.0382      1.00000
    166     -14.4042      1.00000
    167     -14.0065      1.00000
    168     -13.8055      1.00000
    169     -13.3488      1.00000
    170     -12.8474      1.00000
    171     -12.7924      1.00000
    172     -12.6277      1.00000
    173     -12.4851      1.00000
    174     -12.4054      1.00000
    175     -12.1143      1.00000
    176     -11.9416      1.00000
    177     -11.5813      1.00000
    178     -11.4969      1.00000
    179     -11.3518      1.00000
    180     -11.2931      1.00000
    181     -10.9580      1.00000
    182     -10.8364      1.00000
    183     -10.6872      1.00000
    184     -10.6334      1.00000
    185     -10.5279      1.00000
    186     -10.4437      1.00000
    187     -10.4304      1.00000
    188     -10.3053      1.00000
    189     -10.1691      1.00000
    190     -10.1189      1.00000
    191      -9.9946      1.00000
    192      -9.8882      1.00000
    193      -9.8098      1.00000
    194      -9.7348      1.00000
    195      -9.6166      1.00000
    196      -9.5743      1.00000
    197      -9.4273      1.00000
    198      -9.3263      1.00000
    199      -9.2903      1.00000
    200      -9.1721      1.00000
    201      -9.1192      1.00000
    202      -9.0481      1.00000
    203      -8.9912      1.00000
    204      -8.9421      1.00000
    205      -8.9056      1.00000
    206      -8.8803      1.00000
    207      -8.8300      1.00000
    208      -8.7723      1.00000
    209      -8.7655      1.00000
    210      -8.6564      1.00000
    211      -8.6298      1.00000
    212      -8.5863      1.00000
    213      -8.4979      1.00000
    214      -8.4691      1.00000
    215      -8.4559      1.00000
    216      -8.2533      1.00000
    217      -8.1959      1.00000
    218      -8.0438      1.00000
    219      -7.9691      1.00000
    220      -7.9517      1.00000
    221      -7.8786      1.00000
    222      -7.8443      1.00000
    223      -7.7499      1.00000
    224      -7.6820      1.00000
    225      -7.6228      1.00000
    226      -7.5919      1.00000
    227      -7.5689      1.00000
    228      -7.5267      1.00000
    229      -7.4901      1.00000
    230      -7.4343      1.00000
    231      -7.3928      1.00000
    232      -7.3690      1.00000
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    235      -7.1145      1.00000
    236      -6.9775      1.00000
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    238      -6.8552      1.00000
    239      -6.8045      1.00000
    240      -6.7628      1.00000
    241      -6.7190      1.00000
    242      -6.6806      1.00000
    243      -6.6667      1.00000
    244      -6.6025      1.00000
    245      -6.5899      1.00000
    246      -6.5253      1.00000
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    248      -6.4440      1.00000
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    250      -6.3644      1.00000
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    252      -6.3134      1.00000
    253      -6.2693      1.00000
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    255      -6.2050      1.00000
    256      -6.1894      1.00000
    257      -6.1658      1.00000
    258      -6.1096      1.00000
    259      -6.0965      1.00000
    260      -6.0807      1.00000
    261      -6.0428      1.00000
    262      -6.0196      1.00000
    263      -6.0084      1.00000
    264      -5.9838      1.00000
    265      -5.9286      1.00000
    266      -5.9021      1.00000
    267      -5.8863      1.00000
    268      -5.8595      1.00000
    269      -5.8530      1.00000
    270      -5.8235      1.00000
    271      -5.7945      1.00000
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    274      -5.7188      1.00000
    275      -5.6858      1.00000
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    280      -5.5613      1.00000
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    300      -4.9957      1.00000
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    374      -1.9940      1.00000
    375      -1.8675      1.00000
    376      -1.7920      1.00000
    377      -1.6964      1.00000
    378      -1.5006      1.00000
    379      -1.3969      1.00000
    380      -1.1449      1.00000
    381      -0.8875      1.00000
    382      -0.8722      1.00000
    383      -0.8435      1.00000
    384      -0.6512      1.00000
    385      -0.4664      1.00000
    386       1.7102      0.00000
    387       3.3946      0.00000
    388       4.0168      0.00000
    389       4.2074      0.00000
    390       4.3021      0.00000
    391       4.5476      0.00000
    392       4.7079      0.00000
    393       4.7741      0.00000
    394       4.9508      0.00000
    395       5.1025      0.00000
    396       5.1727      0.00000
    397       5.2972      0.00000
    398       5.3050      0.00000
    399       5.3721      0.00000
    400       5.4110      0.00000
    401       5.4779      0.00000
    402       5.5513      0.00000
    403       5.5749      0.00000
    404       5.6606      0.00000
    405       5.6788      0.00000
    406       5.7083      0.00000
    407       5.7643      0.00000
    408       5.8539      0.00000
    409       5.9254      0.00000
    410       5.9634      0.00000
    411       6.0464      0.00000
    412       6.0753      0.00000
    413       6.1290      0.00000
    414       6.1341      0.00000
    415       6.1486      0.00000
    416       6.1858      0.00000
    417       6.2040      0.00000
    418       6.3008      0.00000
    419       6.3810      0.00000
    420       6.4194      0.00000
    421       6.4464      0.00000
    422       6.4916      0.00000
    423       6.5426      0.00000
    424       6.5722      0.00000
    425       6.5815      0.00000
    426       6.6686      0.00000
    427       6.7591      0.00000
    428       6.8143      0.00000
    429       6.8715      0.00000
    430       6.9089      0.00000
    431       6.9155      0.00000
    432       6.9667      0.00000
    433       6.9783      0.00000
    434       7.0307      0.00000
    435       7.0601      0.00000
    436       7.1151      0.00000
    437       7.1220      0.00000
    438       7.1375      0.00000
    439       7.1998      0.00000
    440       7.2454      0.00000
    441       7.2809      0.00000
    442       7.2988      0.00000
    443       7.3259      0.00000
    444       7.3775      0.00000
    445       7.4147      0.00000
    446       7.4347      0.00000
    447       7.4673      0.00000
    448       7.4880      0.00000
    449       7.5062      0.00000
    450       7.5504      0.00000
    451       7.5580      0.00000
    452       7.6017      0.00000
    453       7.6069      0.00000
    454       7.6474      0.00000
    455       7.6684      0.00000
    456       7.7102      0.00000
    457       7.7367      0.00000
    458       7.7611      0.00000
    459       7.7998      0.00000
    460       7.8082      0.00000
    461       7.8485      0.00000
    462       7.8565      0.00000
    463       7.8873      0.00000
    464       7.9352      0.00000
    465       7.9431      0.00000
    466       7.9797      0.00000
    467       8.0096      0.00000
    468       8.0623      0.00000
    469       8.0868      0.00000
    470       8.0998      0.00000
    471       8.1157      0.00000
    472       8.1577      0.00000
    473       8.1953      0.00000
    474       8.2023      0.00000
    475       8.2105      0.00000
    476       8.2478      0.00000
    477       8.2735      0.00000
    478       8.3309      0.00000
    479       8.3472      0.00000
    480       8.3911      0.00000
    481       8.4258      0.00000
    482       8.4658      0.00000
    483       8.4834      0.00000
    484       8.5017      0.00000
    485       8.5456      0.00000
    486       8.5615      0.00000
    487       8.6680      0.00000
    488       8.6748      0.00000
    489       8.6959      0.00000
    490       8.7193      0.00000
    491       8.7882      0.00000
    492       8.8008      0.00000
    493       8.8158      0.00000
    494       8.8599      0.00000
    495       8.8976      0.00000
    496       8.9126      0.00000
    497       8.9775      0.00000
    498       8.9993      0.00000
    499       9.0244      0.00000
    500       9.0646      0.00000
    501       9.0959      0.00000
    502       9.1315      0.00000
    503       9.1780      0.00000
    504       9.1844      0.00000
    505       9.2175      0.00000
    506       9.2535      0.00000
    507       9.2990      0.00000
    508       9.3369      0.00000
    509       9.3870      0.00000
    510       9.4242      0.00000
    511       9.4362      0.00000
    512       9.5028      0.00000
    513       9.5097      0.00000
    514       9.5762      0.00000
    515       9.6004      0.00000
    516       9.6429      0.00000
    517       9.6703      0.00000
    518       9.6904      0.00000
    519       9.7490      0.00000
    520       9.8155      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
-79.891  16.174 -16.366   0.022   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.022   0.001   0.000 -73.653  -0.005  -0.029 -64.209  -0.002
  0.042   0.002   0.000  -0.005 -73.589   0.003  -0.002 -64.154
 -0.052   0.000  -0.002  -0.029   0.003 -73.627  -0.027  -0.001
  0.019   0.002   0.003 -64.209  -0.002  -0.027 -56.030  -0.000
  0.036   0.004   0.004  -0.002 -64.154  -0.001  -0.000 -55.982
 -0.045  -0.002  -0.004  -0.027  -0.001 -64.184  -0.025  -0.004
 -0.007  -0.012   0.028   8.327  -0.018   0.004   4.801  -0.022
 -0.010  -0.021   0.047  -0.018   8.346   0.029  -0.022   4.812
  0.001   0.021  -0.040   0.004   0.029   8.320   0.011   0.037
 -0.036  -0.004  -0.014  -0.035   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.005   0.025   0.010   0.004   0.024   0.010
  0.032  -0.005   0.007  -0.010   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.017   0.003   0.010  -0.015  -0.003  -0.036  -0.012  -0.001
  0.003  -0.002   0.068   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.005   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.005   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.141 -16.372   0.034   0.064  -0.075   0.031   0.057
 16.141   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.372  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.560  -0.004  -0.013 -64.137   0.002
  0.064  -0.009   0.043  -0.004 -73.524   0.006   0.002 -64.100
 -0.075   0.011  -0.048  -0.013   0.006 -73.552  -0.017  -0.005
  0.031  -0.004   0.015 -64.137   0.002  -0.017 -55.972   0.005
  0.057  -0.008   0.026   0.002 -64.100  -0.005   0.005 -55.936
 -0.067   0.011  -0.027  -0.017  -0.005 -64.122  -0.019  -0.011
  0.024  -0.003  -0.026   8.384  -0.054   0.059   4.860  -0.060
  0.043  -0.005  -0.031  -0.054   8.339   0.100  -0.060   4.808
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.016
  0.020   0.003  -0.007  -0.008   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.051   0.046  -0.008  -0.042
  0.007   0.020  -0.024  -0.007   0.007  -0.045  -0.005   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.029  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.051  -0.011  -0.056
 -0.060  -0.027   0.019  -0.017   0.006  -0.047  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.030  -0.002   0.014
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.041   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.211  -0.000   0.031   0.057   0.002  -0.033  -0.062  -0.002   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.031  -0.002   2.338   0.329  -0.408  -0.375  -0.352   0.437   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.011
  0.001   0.057  -0.002   0.329   2.625  -0.579  -0.352  -0.681   0.620   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.002   0.003  -0.408  -0.579   2.837   0.437   0.620  -0.910  -0.011  -0.016   0.026   0.060  -0.015   0.043   0.082
 -0.001  -0.033   0.001  -0.375  -0.352   0.437   0.418   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.681   0.620   0.377   0.744  -0.663  -0.010  -0.020   0.017   0.002  -0.030  -0.059   0.050
  0.002  -0.002  -0.003   0.437   0.620  -0.910  -0.469  -0.663   0.991   0.012   0.017  -0.026  -0.065   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.002  -0.065  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.015  -0.051  -0.030   0.017   0.001   0.001  -0.001   0.026   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.011  -0.045   0.082   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.110   0.000  -0.003   0.007  -0.060   0.003  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.029  -0.056   0.064   0.001   0.001  -0.002   0.006  -0.005   0.000  -0.004
 -0.000   0.016   0.000  -0.008  -0.017   0.031   0.008   0.019  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.026   0.012   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.026  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.027  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.491  -0.001   0.256   0.371  -0.413  -0.278  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.160
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.199   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.263  -0.176  -0.277   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.263   0.317   0.199   0.290  -0.346  -0.005  -0.008   0.010   0.091  -0.042   0.015   0.137
 -0.001  -0.278   0.001  -0.137  -0.176   0.199   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.011   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.290   0.194   0.303  -0.320  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.137
  0.001   0.450  -0.001   0.199   0.290  -0.346  -0.219  -0.320   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.042  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.011  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.160   0.001  -0.048  -0.125   0.137   0.052   0.137  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.071  -0.001  -0.013   0.035  -0.093   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.3082: real time      0.3091
    STRESS:  cpu time      3.0001: real time      3.0079
    FORCOR:  cpu time      0.4771: real time      0.4784
    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   999.90935   999.90935   999.90935
  Ewald    2334.99564  -101.44073 -5441.55062  -155.75785   578.00041 -1679.74662
  Hartree 25119.97550 23008.35771 18299.47673  -209.51397   545.25095 -1629.44083
  E(xc)   -4579.30526 -4579.35436 -4578.24323    -0.55729     0.34736    -0.32914
  Local  -42845.61575-38301.38319-28251.69415   367.02358 -1123.72837  3305.35993
  n-local   444.36930   431.43321   421.17896     8.53262    -5.25552     3.71715
  augment  3755.61549  3756.53912  3758.27999    -0.75765    -0.45460     1.27091
  Kinetic 14770.24988 14786.07856 14792.82411    -8.98151     5.86880    -0.85473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19416     0.13967     0.18114    -0.01208     0.02903    -0.02333
  in kB       0.13589     0.09775     0.12677    -0.00846     0.02031    -0.01633
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.25
      direct lattice vectors                 reciprocal lattice vectors
    13.684742688  0.207734549  0.077076058     0.072450289  0.041121870 -0.000077744
    -6.662549001 11.738139832 -0.120098927    -0.001286093  0.084469379  0.000683093
     0.079338571 -0.113066603 14.130866094    -0.000406107  0.000493612  0.070773300

  length of vectors
    13.686536333 13.497700162 14.131541148     0.083307014  0.084481930  0.070776187


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.236E+03 0.115E+03   0.309E+03 -.238E+03 -.118E+03   -.126E+01 0.202E+01 0.284E+01
   -.113E+02 0.402E+03 0.304E+03   0.439E+01 -.402E+03 -.302E+03   0.689E+01 -.401E+00 -.111E+01
   -.631E+02 -.241E+03 -.184E+03   0.625E+02 0.252E+03 0.186E+03   0.618E+00 -.116E+02 -.199E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.202E+01 -.374E+01 -.849E+00
   0.169E+03 0.217E+03 -.175E+03   -.166E+03 -.218E+03 0.171E+03   -.354E+01 0.140E+01 0.367E+01
   0.922E+02 -.574E+03 -.342E+03   -.948E+02 0.578E+03 0.344E+03   0.254E+01 -.447E+01 -.206E+01
   -.254E+03 -.135E+03 0.205E+03   0.257E+03 0.137E+03 -.207E+03   -.219E+01 -.172E+01 0.172E+01
   0.523E+01 0.336E+03 0.282E+03   -.153E+02 -.328E+03 -.273E+03   0.101E+02 -.812E+01 -.899E+01
   0.545E+02 0.301E+03 0.188E+03   -.540E+02 -.300E+03 -.185E+03   -.562E+00 -.139E+01 -.232E+01
   -.139E+03 -.234E+03 0.142E+03   0.137E+03 0.228E+03 -.144E+03   0.179E+01 0.630E+01 0.143E+01
   0.300E+02 0.285E+03 0.136E+03   -.179E+02 -.287E+03 -.137E+03   -.121E+02 0.206E+01 0.162E+01
   -.202E+03 -.406E+02 -.251E+03   0.210E+03 0.338E+02 0.249E+03   -.787E+01 0.679E+01 0.208E+01
   0.115E+01 -.287E+03 -.159E+03   -.639E+01 0.283E+03 0.159E+03   0.523E+01 0.398E+01 -.197E+00
   0.215E+03 -.541E+02 0.273E+03   -.216E+03 0.561E+02 -.265E+03   0.121E+01 -.204E+01 -.835E+01
   -.227E+03 -.135E+03 0.172E+03   0.226E+03 0.135E+03 -.178E+03   0.121E+01 -.128E+00 0.683E+01
   0.284E+02 0.247E+03 0.240E+03   -.245E+02 -.252E+03 -.241E+03   -.391E+01 0.543E+01 0.181E+01
   -.311E+03 0.259E+03 -.243E+03   0.311E+03 -.261E+03 0.249E+03   -.246E+00 0.206E+01 -.563E+01
   -.273E+03 0.816E+02 -.227E+03   0.272E+03 -.857E+02 0.219E+03   0.209E+00 0.416E+01 0.771E+01
   0.375E+03 -.254E+03 0.382E+03   -.373E+03 0.258E+03 -.371E+03   -.132E+01 -.349E+01 -.106E+02
   0.342E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.276E+01 0.745E+01
   -.147E+03 -.482E+03 -.277E+03   0.138E+03 0.483E+03 0.279E+03   0.895E+01 -.819E+00 -.203E+01
   0.436E+03 0.212E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.599E+01 -.634E+01 -.584E+01
   0.876E+02 -.273E+03 -.305E+03   -.867E+02 0.271E+03 0.293E+03   -.885E+00 0.270E+01 0.126E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.115E+03   0.144E+01 -.101E+01 -.569E+01
   0.979E+02 0.475E+02 -.929E+02   -.951E+02 -.518E+02 0.897E+02   -.289E+01 0.453E+01 0.328E+01
   -.544E+02 -.120E+03 -.778E+02   0.588E+02 0.122E+03 0.743E+02   -.457E+01 -.168E+01 0.362E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.394E+01 -.293E+01 -.319E+01
   0.846E+02 -.791E+02 0.981E+02   -.851E+02 0.792E+02 -.104E+03   0.561E+00 -.106E+00 0.647E+01
   -.159E+03 0.818E+02 -.134E+03   0.160E+03 -.810E+02 0.140E+03   -.463E+00 -.712E+00 -.628E+01
   -.719E+02 0.133E+03 -.106E+03   0.679E+02 -.132E+03 0.101E+03   0.424E+01 -.122E+01 0.568E+01
   -.667E+02 0.787E+02 -.116E+03   0.659E+02 -.794E+02 0.115E+03   0.834E+00 0.672E+00 0.126E+01
   0.421E+01 0.179E+03 0.110E+03   -.360E+01 -.180E+03 -.105E+03   -.653E+00 0.637E+00 -.525E+01
   -.148E+03 -.117E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.277E+01 -.477E+01 -.153E+01
   -.129E+03 -.444E+02 0.807E+02   0.130E+03 0.420E+02 -.803E+02   -.997E+00 0.251E+01 -.465E+00
   0.141E+03 0.125E+02 -.997E+02   -.135E+03 -.177E+02 0.981E+02   -.605E+01 0.542E+01 0.168E+01
   0.493E+02 -.857E+02 0.892E+02   -.473E+02 0.854E+02 -.954E+02   -.207E+01 0.283E+00 0.653E+01
   0.814E+02 0.993E+02 -.603E+02   -.797E+02 -.947E+02 0.624E+02   -.179E+01 -.476E+01 -.223E+01
   -.147E+03 0.226E+03 -.147E+03   0.186E+03 -.224E+03 0.150E+03   -.393E+02 -.167E+01 -.245E+01
   0.730E+02 0.477E+02 -.378E+03   -.660E+02 -.578E+02 0.386E+03   -.699E+01 0.100E+02 -.803E+01
   0.741E+02 0.120E+02 -.344E+03   -.550E+02 0.542E-01 0.366E+03   -.192E+02 -.121E+02 -.217E+02
   0.365E+01 -.185E+03 0.420E+03   0.112E+02 0.189E+03 -.444E+03   -.149E+02 -.388E+01 0.248E+02
   0.111E+03 0.956E+02 0.361E+03   -.113E+03 -.800E+02 -.386E+03   0.248E+01 -.156E+02 0.251E+02
   0.405E+02 -.136E+03 -.294E+03   -.168E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.937E+02 -.117E+03 0.272E+03   0.115E+03 0.982E+02 -.290E+03   -.210E+02 0.193E+02 0.171E+02
   0.810E+02 -.159E+03 -.189E+03   -.515E+02 0.177E+03 0.194E+03   -.296E+02 -.181E+02 -.481E+01
   0.265E+03 -.245E+03 0.176E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.178E+02 0.255E+01
   0.196E+03 -.188E+03 0.129E+03   -.210E+03 0.210E+03 -.128E+03   0.145E+02 -.215E+02 -.989E+00
   -.209E+03 -.502E+02 -.281E+03   0.215E+03 0.382E+02 0.304E+03   -.583E+01 0.121E+02 -.229E+02
   -.650E+02 -.118E+03 0.301E+03   0.862E+02 0.104E+03 -.322E+03   -.213E+02 0.147E+02 0.212E+02
   -.550E+02 0.512E+02 -.364E+03   0.368E+02 -.329E+02 0.383E+03   0.183E+02 -.183E+02 -.193E+02
   -.636E+02 0.192E+01 0.358E+03   0.395E+02 -.113E+02 -.376E+03   0.242E+02 0.941E+01 0.188E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.292E+02
   -.932E+02 0.567E+02 0.146E+03   0.726E+02 -.614E+02 -.150E+03   0.206E+02 0.473E+01 0.467E+01
   0.961E+02 0.117E+03 -.331E+03   -.114E+03 -.103E+03 0.353E+03   0.178E+02 -.137E+02 -.225E+02
   0.114E+03 0.161E+03 0.431E+03   -.118E+03 -.169E+03 -.456E+03   0.393E+01 0.875E+01 0.244E+02
   -.146E+03 -.630E+02 -.238E+03   0.143E+03 0.608E+02 0.260E+03   0.297E+01 0.218E+01 -.221E+02
   -.202E+02 -.213E+03 -.169E+03   0.138E+02 0.215E+03 0.182E+03   0.639E+01 -.221E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.293E+02 0.259E+01
   -.715E+02 0.496E+03 0.729E+02   0.897E+02 -.523E+03 -.692E+02   -.184E+02 0.271E+02 -.375E+01
   -.363E+03 -.266E+03 0.744E+02   0.370E+03 0.294E+03 -.674E+02   -.685E+01 -.278E+02 -.702E+01
   0.367E+03 -.194E+02 0.990E+02   -.393E+03 -.218E+01 -.946E+02   0.264E+02 0.217E+02 -.440E+01
   -.188E+03 0.348E+03 0.215E+02   0.221E+03 -.364E+03 -.145E+02   -.332E+02 0.164E+02 -.699E+01
   0.380E+03 -.124E+03 -.927E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.245E+02
   -.681E+02 0.384E+03 -.793E+02   0.902E+02 -.403E+03 0.967E+02   -.222E+02 0.192E+02 -.175E+02
   0.131E+03 -.392E+03 0.755E+02   -.155E+03 0.406E+03 -.963E+02   0.247E+02 -.136E+02 0.208E+02
   -.402E+03 0.109E+03 -.586E+01   0.428E+03 -.976E+02 -.839E+01   -.263E+02 -.118E+02 0.143E+02
   0.203E+03 -.332E+03 -.743E+02   -.238E+03 0.345E+03 0.719E+02   0.357E+02 -.127E+02 0.235E+01
   0.641E+02 -.395E+03 0.267E+02   -.910E+02 0.414E+03 -.417E+02   0.270E+02 -.184E+02 0.150E+02
   -.343E+03 -.295E+03 -.238E+03   0.358E+03 0.313E+03 0.254E+03   -.154E+02 -.179E+02 -.158E+02
   -.399E+03 0.504E+01 -.243E+02   0.428E+03 0.132E+02 0.138E+02   -.290E+02 -.183E+02 0.105E+02
   0.302E+03 0.322E+03 -.225E+02   -.310E+03 -.352E+03 0.127E+02   0.793E+01 0.301E+02 0.986E+01
   0.141E+03 0.181E+03 0.116E+03   -.142E+03 -.184E+03 -.125E+03   0.100E+01 0.276E+01 0.890E+01
   0.555E+02 0.203E+03 0.144E+03   -.779E+02 -.195E+03 -.140E+03   0.225E+02 -.753E+01 -.331E+01
   -.106E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.962E+01 -.962E+01 -.796E+01
   -.872E+02 -.424E+03 -.444E+03   0.915E+02 0.438E+03 0.464E+03   -.428E+01 -.135E+02 -.194E+02
   0.287E+03 0.244E+03 -.347E+03   -.314E+03 -.228E+03 0.368E+03   0.275E+02 -.155E+02 -.206E+02
   -.140E+03 0.246E+03 0.395E+03   0.128E+03 -.254E+03 -.423E+03   0.121E+02 0.746E+01 0.283E+02
   -.128E+03 -.258E+03 0.437E+03   0.136E+03 0.256E+03 -.466E+03   -.809E+01 0.228E+01 0.293E+02
   0.393E+02 0.232E+03 -.381E+03   -.460E+02 -.233E+03 0.411E+03   0.679E+01 0.469E+00 -.305E+02
   0.722E+02 0.404E+03 0.279E+03   -.736E+02 -.424E+03 -.291E+03   0.137E+01 0.199E+02 0.120E+02
   0.171E+03 0.101E+03 -.287E+03   -.186E+03 -.111E+03 0.319E+03   0.151E+02 0.967E+01 -.320E+02
   -.134E+03 -.139E+03 0.344E+03   0.151E+03 0.118E+03 -.369E+03   -.167E+02 0.205E+02 0.246E+02
   -.338E+03 -.809E+02 0.438E+03   0.356E+03 0.815E+02 -.462E+03   -.180E+02 -.600E+00 0.241E+02
   0.225E+02 -.174E+03 -.370E+03   0.198E+01 0.180E+03 0.398E+03   -.245E+02 -.614E+01 -.281E+02
   0.950E+02 0.314E+03 0.426E+03   -.103E+03 -.329E+03 -.448E+03   0.754E+01 0.155E+02 0.225E+02
   0.227E+03 -.877E+02 0.403E+03   -.216E+03 0.110E+03 -.421E+03   -.106E+02 -.219E+02 0.181E+02
   -.214E+03 0.584E+02 -.391E+03   0.203E+03 -.776E+02 0.411E+03   0.113E+02 0.192E+02 -.198E+02
   0.237E+03 -.599E+02 0.285E+03   -.235E+03 0.863E+02 -.301E+03   -.163E+01 -.264E+02 0.159E+02
   0.531E+02 0.425E+02 0.315E+03   -.337E+02 -.235E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.853E+02 -.478E+02 -.344E+03   0.700E+02 0.291E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.214E+03 0.922E+02 -.290E+03   0.213E+03 -.119E+03 0.306E+03   0.113E+01 0.264E+02 -.154E+02
   0.341E+03 -.349E+03 0.131E+03   -.362E+03 0.365E+03 -.140E+03   0.213E+02 -.166E+02 0.847E+01
   0.260E+03 -.515E+03 0.928E+02   -.269E+03 0.534E+03 -.976E+02   0.836E+01 -.186E+02 0.482E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.107E+01 0.848E+01 0.570E+01
   -.402E+03 0.230E+02 -.185E+03   0.418E+03 -.245E+02 0.180E+03   -.168E+02 0.149E+01 0.511E+01
   0.124E+03 0.152E+03 -.703E+02   -.128E+03 -.149E+03 0.436E+02   0.479E+01 -.335E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.307E+03 -.243E+03 0.797E+02   0.213E+02 0.138E+02 0.224E+02
   -.308E+03 -.507E+02 -.705E+02   0.325E+03 0.575E+02 0.463E+02   -.180E+02 -.685E+01 0.243E+02
   -.319E+03 -.303E+02 -.373E+02   0.334E+03 0.431E+02 0.836E+01   -.150E+02 -.128E+02 0.291E+02
   0.124E+03 -.249E+03 -.453E+02   -.131E+03 0.260E+03 0.176E+02   0.670E+01 -.104E+02 0.277E+02
   0.446E+03 0.271E+02 0.763E+02   -.462E+03 -.360E+02 -.501E+02   0.165E+02 0.892E+01 -.263E+02
   -.177E+03 0.361E+03 0.411E+02   0.184E+03 -.375E+03 -.136E+02   -.699E+01 0.136E+02 -.276E+02
   0.240E+03 0.170E+02 0.197E+03   -.249E+03 -.201E+02 -.194E+03   0.859E+01 0.307E+01 -.306E+01
   0.284E+03 0.321E+02 0.235E+01   -.312E+03 -.433E+02 -.656E+01   0.281E+02 0.112E+02 0.422E+01
   -.288E+03 0.360E+03 -.107E+03   0.303E+03 -.378E+03 0.115E+03   -.152E+02 0.182E+02 -.773E+01
   -.179E+03 0.451E+03 -.566E+02   0.186E+03 -.474E+03 0.625E+02   -.728E+01 0.233E+02 -.591E+01
   -.268E+03 -.328E+03 0.911E+02   0.279E+03 0.334E+03 -.667E+02   -.119E+02 -.601E+01 -.244E+02
   -.273E+03 -.262E+03 0.853E+02   0.293E+03 0.277E+03 -.646E+02   -.201E+02 -.142E+02 -.208E+02
   0.390E+02 -.319E+02 -.103E+03   -.474E+02 0.221E+02 0.106E+03   0.840E+01 0.984E+01 -.339E+01
 -----------------------------------------------------------------------------------------------
   0.161E+00 -.543E+01 0.852E+01   0.103E-11 0.675E-13 -.242E-12   -.550E-01 0.572E+01 -.870E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04632      8.03562      9.61873         0.009330     -0.014689     -0.010619
     -1.35952      5.19657      7.70051         0.000290     -0.025814     -0.000667
     12.09552      2.88951      1.48175         0.016058     -0.009861      0.015187
      3.10323      7.83839      7.89031         0.014825     -0.021377      0.004037
      3.97519      3.98925      6.25376        -0.007957     -0.005187     -0.002114
     -1.27719     10.44600     10.87773        -0.027041     -0.045354      0.001415
      8.43513      6.71307      3.12357         0.015209     -0.007661      0.018974
      8.34145      1.49586      3.11702         0.009985      0.023503     -0.025366
      8.56418      9.10960     12.78224        -0.004385      0.016372      0.027752
     -3.77196     11.50861     12.67919        -0.037586     -0.036017     -0.002204
      5.52428      8.87128     12.61833        -0.012061      0.011848     -0.021518
      8.48812      9.30119      1.70063         0.002402     -0.013624     -0.005539
      1.61365      2.84104      1.56084        -0.015011     -0.000375      0.026917
     -1.38685      2.58484     12.56985        -0.006399     -0.013287     -0.028685
      9.82895      4.17527      3.24444        -0.001135      0.063557     -0.028583
      5.36632      1.38315      3.00932         0.014026     -0.001210     -0.002913
      1.62177      5.11754     10.94717         0.006255     -0.041756      0.054889
      8.59730      1.29788      6.15779         0.001232      0.002680      0.014455
     -1.33822     10.56910      7.75375        -0.005905     -0.011083      0.019207
      5.45689      6.79880      3.14156         0.009589      0.013142      0.003166
      1.77337     10.60734     10.93679         0.050101     -0.027208     -0.026196
     -2.77999      7.78932     10.77008        -0.011548     -0.016341     -0.013465
      8.47945      6.54664      6.33463         0.009375      0.013377     -0.007546
     -1.46581      5.02683     10.85251         0.021311     -0.021392     -0.005540
      5.49963      1.43250      6.25895         0.000672      0.004210     -0.022207
      5.45895      6.66423      6.40011        -0.012110      0.021969     -0.007403
     -2.88048      7.80001      7.58796        -0.027736      0.001243     -0.003676
      3.83185      4.11718      3.09074        -0.009507      0.002056      0.009987
      3.19306      7.80578     11.02572         0.000816      0.023432      0.013733
     10.09359      4.06413      6.39413         0.024741     -0.004012      0.018307
      2.94950      0.11377      1.80602         0.013629      0.008153     -0.006308
      1.66101      5.17016      7.73421         0.002456     -0.007051     -0.017850
      1.80600     10.52369      7.72782        -0.009838      0.030463      0.010009
      1.86215      2.62986     12.62027         0.018910      0.006983     -0.013906
      5.26328      9.31948      1.55301        -0.013283      0.020447      0.008232
      4.21313     11.70909     12.36465        -0.016917     -0.017737     -0.024554
     10.72849      0.27529      1.38584        -0.005811      0.020615      0.007816
     11.96979      1.13521      1.43979         0.008948      0.000083     -0.000797
     -1.31092      8.76263     10.76127         0.023196     -0.008375     -0.010514
     -0.05002      5.29680     11.34232        -0.017324     -0.006064      0.001693
     -1.87471      6.62638      7.15993        -0.001879      0.002333     -0.013198
      2.22436      6.55386      7.32898         0.006554      0.009815      0.001427
      6.93532      1.65846      6.71221         0.002553     -0.011325      0.005331
      5.01349     10.47222     12.07207        -0.021546     -0.017993     -0.006368
      6.69629      9.71784      1.69221        -0.009008      0.018344      0.013106
     -5.18051     10.52624     12.63821         0.028227     -0.009777     -0.009696
      8.48816      3.07122      3.22666         0.027581      0.052805     -0.003569
      4.87395      5.24558      6.76385        -0.010930     -0.022108      0.011828
      4.72551      3.00086      2.59928         0.010065     -0.010051     -0.015384
      2.40118      9.02843     11.41210        -0.005040      0.008476     -0.018694
      0.36419     10.33485      7.31989        -0.006803     -0.014623      0.000689
      9.18284      5.08927      7.07947        -0.001425     -0.000290      0.006639
      0.33768      2.52770     12.49899         0.006810     -0.017936     -0.009166
      2.12525      1.33650      2.23443         0.015332      0.008693      0.003122
      6.96117      6.53681      2.44483        -0.022114     -0.005139     -0.014394
     11.17506      3.29072      2.67829         0.035643      0.003977      0.007482
     -2.40603     10.90185     11.87109         0.004282      0.011529     -0.006561
     -1.94386      3.66178     11.28831        -0.005665      0.004978      0.001854
     -2.17234      3.96680      7.04017        -0.012246      0.004841      0.009203
      4.55677      7.66524      7.17033        -0.009831     -0.008466     -0.001454
      4.87005      0.18510      6.83456         0.000143     -0.006713      0.005998
      4.56301      7.77469     11.63783        -0.013345     -0.003631      0.015121
      4.75903      8.32151      2.57698        -0.005244     -0.011157      0.012491
      4.26109      0.12990      2.60424         0.013863      0.007881     -0.002481
     -4.13237      7.64214      6.74837         0.000963     -0.003442     -0.012542
      2.34270      3.77407     11.70753        -0.017335     -0.000539      0.005059
      2.40772      4.02502      2.60509        -0.005869     -0.004956     -0.006718
      2.90317     11.76598     11.61817        -0.015447     -0.001456      0.013041
      8.86112      8.25052      2.99178        -0.019531      0.022896      0.018326
      2.47412     11.66462      7.00003        -0.005601     -0.015021     -0.013722
      2.48158      4.12987      6.93792         0.005776     -0.000543     -0.002045
     -4.08759      8.34468     11.61452         0.012420     -0.013062     -0.007236
      9.51043      0.83726      2.04653        -0.000931      0.032115     -0.002422
     -0.06319      2.98544      1.64916         0.013950      0.005046     -0.010396
      0.18565     10.86215     11.39698        -0.005628     -0.004964      0.000454
     -2.39541      6.12757     11.24893        -0.037676     -0.002235      0.006524
      0.22247      5.04742      7.20670        -0.017316      0.002749     -0.006397
      2.55478      9.20689      7.26624        -0.000147     -0.009171     -0.001498
      4.64335      2.64933      6.83745        -0.007930     -0.001955      0.001679
      7.12109      8.49214     12.40475         0.005730     -0.015142     -0.013488
      4.36708     10.63393      1.92080        -0.010864     -0.012506      0.009995
      2.51458      1.36349     12.13131        -0.005759      0.023384      0.010395
      9.50559      5.68308      2.52343         0.041279     -0.028269      0.011818
      6.83186      6.76450      7.00083        -0.005186     -0.003608      0.007029
      6.95048      1.05547      2.47460         0.021384      0.058858      0.014260
     -2.18563      9.10177      7.25441         0.012505      0.024752      0.009395
      2.45139      6.54708     11.38785        -0.002781      0.019717      0.003058
      4.36205      5.49134      2.78845         0.008408      0.006911     -0.012653
     11.68882      1.20315     12.25401        -0.013638     -0.009869     -0.014426
     -4.49575     10.62252      2.05873        -0.003420     -0.001987      0.019932
      9.60970      2.64860      6.65134        -0.007506      0.003089     -0.005033
     11.65832      3.21275     14.16446        -0.000655     -0.004032     -0.009074
     -1.52483     10.98890      9.37410         0.012631     -0.006034     -0.028746
     -1.38375      4.97215      9.27951        -0.001571      0.006188      0.000321
      3.42545      7.79264      9.45699         0.007811     -0.002493     -0.007083
      5.36181      1.50853      4.76885        -0.000797     -0.004383      0.014082
      4.83525      8.93356      0.15059         0.004622      0.011623      0.000420
      3.28993      0.21258      0.32996        -0.014249     -0.013417      0.006124
     10.34014      4.38899      4.95856         0.017395      0.008158      0.019413
      5.31238      6.91120      4.93225        -0.001408     -0.013408      0.007855
     -3.18479      7.58889      9.04568        -0.009326      0.005983      0.010575
      1.78875      4.88509      9.19214        -0.005923     -0.006164     -0.004160
      3.76110      3.99939      4.68125         0.009135      0.000321     -0.000996
      3.74541     11.61938     13.90999         0.004777     -0.004633     -0.000668
     -4.78193      8.55807      0.06196        -0.002836      0.009911      0.041233
      8.65096      0.79650      4.53196         0.019901      0.034904     -0.005843
      2.04659     10.65774      9.20945        -0.025510     -0.000566     -0.000373
      2.25817      2.97845     14.05509        -0.008617     -0.004901     -0.038734
      8.21372      6.34217      4.69945        -0.003004     -0.010971      0.012334
 -----------------------------------------------------------------------------------
    total drift:                                0.105463      0.285526     -0.183674


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03136134 eV

  energy  without entropy=    -1004.03136134  energy(sigma->0) =    -1004.03136134
 
 d Force = 0.1363514E-02[ 0.105E-02, 0.168E-02]  d Energy = 0.1386951E-02-0.234E-04
 d Force =-0.2078124E+01[-0.208E+01,-0.208E+01]  d Ewald  =-0.1861960E+01-0.216E+00


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


    POTLOK:  cpu time      2.3082: real time      2.3141


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


 stress matrix after NEB project (eV)
      0.19416     -0.01152     -0.02333
     -0.01208      0.13967      0.02907
     -0.02291      0.02903      0.18114
  FORCES: max atom, RMS     0.069698    0.027138
  FORCE total and by dimension    0.283333    0.063557
  Stress total and by dimension    0.305045    0.194159
 Conjugate gradient step on ions:
 trial-energy change:   -0.001387  1 .order   -0.001364   -0.001684   -0.001044
  (g-gl).g = 0.521E-02      g.g   = 0.475E-02  gl.gl    = 0.469E-02
 g(Force)  = 0.472E-02   g(Stress)= 0.269E-04 ortho     =-0.475E-03
 gamma     =   1.11130
 trial     =   0.39922
 opt step  =   0.84680  (harmonic =   1.05011) maximal distance =0.00489747
 next E    = -1004.031979   (d E  =  -0.00200)


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


    WAVPRE:  cpu time      0.0173: real time      0.0175
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      47040.24 KBytes
  max/ min on nodes  :       1796.86       1009.18

    ORTHCH:  cpu time      0.1793: real time      0.1798
    POTLOK:  cpu time      2.2895: real time      2.2955
    EDDIAG:  cpu time      0.5399: real time      0.5411
     LOOP+:  cpu time    513.5846: real time    514.9485


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.8940: real time      2.9016
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9011: real time      2.9088

 eigenvalue-minimisations  :  2970
 total energy-change (2. order) : 0.4945160E-02  (-0.1085237E+00)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600205 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.49820045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91601269
  PAW double counting   =     84696.47643586   -92130.85746320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.70851509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02641609 eV

  energy without entropy =    -1004.02641609  energy(sigma->0) =    -1004.02641609


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




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


    TRIAL :  cpu time      3.1147: real time      3.1229
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1157: real time      3.1241

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.5059624E-02  (-0.5059625E-02)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600205 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.49820045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91601269
  PAW double counting   =     84696.47643586   -92130.85746320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.71357472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03147572 eV

  energy without entropy =    -1004.03147572  energy(sigma->0) =    -1004.03147572


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




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


    TRIAL :  cpu time      3.5477: real time      3.5570
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5486: real time      3.5583

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.3550709E-03  (-0.3550704E-03)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600205 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.49820045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91601269
  PAW double counting   =     84696.47643586   -92130.85746320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.71392979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183079 eV

  energy without entropy =    -1004.03183079  energy(sigma->0) =    -1004.03183079


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




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


    TRIAL :  cpu time      3.3722: real time      3.3809
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3733: real time      3.3822

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.2972216E-04  (-0.2972138E-04)
 number of electron     770.9999909 magnetization       1.0000000
 augmentation part      164.1600205 magnetization       0.0670886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.49820045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91601269
  PAW double counting   =     84696.47643586   -92130.85746320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.71395951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03186051 eV

  energy without entropy =    -1004.03186051  energy(sigma->0) =    -1004.03186051


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




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


    TRIAL :  cpu time      3.5278: real time      3.5372
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      3.6953: real time      3.7055

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.5458831E-05  (-0.5459696E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1600041 magnetization       0.0670868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.49820045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91601269
  PAW double counting   =     84696.47643586   -92130.85746320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.71396497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03186597 eV

  energy without entropy =    -1004.03186597  energy(sigma->0) =    -1004.03186597


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




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


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.7639: real time      1.7685
    TRIAL :  cpu time      2.0093: real time      2.0148
    CORREC:  cpu time      3.1715: real time      3.1800
    CHARGE:  cpu time      0.1587: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.5663: real time      7.5865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2182250E-03  (-0.1691877E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1608814 magnetization       0.0670918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.31827017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85010038
  PAW double counting   =     84697.99257267   -92132.41476651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.78659822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03164774 eV

  energy without entropy =    -1004.03164774  energy(sigma->0) =    -1004.03164774


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




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


    POTLOK:  cpu time      0.5185: real time      0.5197
    SETDIJ:  cpu time      1.7902: real time      1.7948
    TRIAL :  cpu time      2.0222: real time      2.0276
    CORREC:  cpu time     12.8745: real time     12.9087
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time     17.3644: real time     17.4106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615226E-04  (-0.6145507E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1604896 magnetization       0.0669867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.52193501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85878887
  PAW double counting   =     84698.11863390   -92132.62210935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.51035641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03166390 eV

  energy without entropy =    -1004.03166390  energy(sigma->0) =    -1004.03166390


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.8234: real time      1.8281
    TRIAL :  cpu time      2.0367: real time      2.0422
    CORREC:  cpu time      3.2314: real time      3.2402
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.7204: real time      7.7411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9951988E-04  (-0.2101450E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1611082 magnetization       0.0669854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.08510133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89443889
  PAW double counting   =     84696.87645192   -92131.23096591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.13190109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03176342 eV

  energy without entropy =    -1004.03176342  energy(sigma->0) =    -1004.03176342


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.7722: real time      1.7767
    TRIAL :  cpu time      2.0012: real time      2.0068
    CORREC:  cpu time      3.3565: real time      3.3653
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.7524: real time      7.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2459939E-04  (-0.1584781E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1618430 magnetization       0.0670057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.27655502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90548898
  PAW double counting   =     84696.62509095   -92130.98490773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.94621931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03178802 eV

  energy without entropy =    -1004.03178802  energy(sigma->0) =    -1004.03178802


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5103: real time      0.5117
    SETDIJ:  cpu time      1.7641: real time      1.7686
    TRIAL :  cpu time      2.0250: real time      2.0306
    CORREC:  cpu time      3.2248: real time      3.2333
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6840: real time      7.7045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418703E-04  (-0.1018579E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1622773 magnetization       0.0670206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.33747308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90865025
  PAW double counting   =     84696.60281973   -92130.99226748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.85884572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03180220 eV

  energy without entropy =    -1004.03180220  energy(sigma->0) =    -1004.03180220


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4671
    SETDIJ:  cpu time      1.7703: real time      1.7746
    TRIAL :  cpu time      2.0250: real time      2.0306
    CORREC:  cpu time      3.1854: real time      3.1941
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6065: real time      7.6269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6206872E-05  (-0.1171279E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1625915 magnetization       0.0670288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.30070104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90667091
  PAW double counting   =     84696.63618343   -92131.03891400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.88036181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03180841 eV

  energy without entropy =    -1004.03180841  energy(sigma->0) =    -1004.03180841


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8094: real time      1.8140
    TRIAL :  cpu time      2.0510: real time      2.0566
    CORREC:  cpu time      3.1834: real time      3.1918
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6621: real time      7.6823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6042595E-05  (-0.7913433E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1624567 magnetization       0.0670160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.22375450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90222002
  PAW double counting   =     84696.74084065   -92131.15637918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.94005555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03181445 eV

  energy without entropy =    -1004.03181445  energy(sigma->0) =    -1004.03181445


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4731
    SETDIJ:  cpu time      1.8124: real time      1.8171
    TRIAL :  cpu time      2.0162: real time      2.0217
    CORREC:  cpu time      3.2307: real time      3.2391
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6905: real time      7.7112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6111848E-05  (-0.3790298E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1621238 magnetization       0.0670106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.22388881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90148688
  PAW double counting   =     84696.85025555   -92131.27579229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.92919601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182056 eV

  energy without entropy =    -1004.03182056  energy(sigma->0) =    -1004.03182056


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4833
    SETDIJ:  cpu time      1.7798: real time      1.7842
    TRIAL :  cpu time      2.0348: real time      2.0440
    CORREC:  cpu time      3.2455: real time      3.2535
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.7023: real time      7.7257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669265E-05  (-0.2161886E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1619452 magnetization       0.0670146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.18371874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89917111
  PAW double counting   =     84696.92200335   -92131.33833082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.97626123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182223 eV

  energy without entropy =    -1004.03182223  energy(sigma->0) =    -1004.03182223


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4610
    SETDIJ:  cpu time      1.7749: real time      1.7791
    TRIAL :  cpu time      2.0065: real time      2.0116
    CORREC:  cpu time      3.2014: real time      3.2092
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6027: real time      7.6214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238412E-05  (-0.1664372E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1618381 magnetization       0.0670163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.15699804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89770183
  PAW double counting   =     84696.96439852   -92131.37582722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.00641266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182347 eV

  energy without entropy =    -1004.03182347  energy(sigma->0) =    -1004.03182347


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4819: real time      0.4831
    SETDIJ:  cpu time      1.7693: real time      1.7735
    TRIAL :  cpu time      2.0827: real time      2.0879
    CORREC:  cpu time      3.1810: real time      3.1888
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6746: real time      7.6938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114109E-05  (-0.1385674E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1617192 magnetization       0.0670198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.14161738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89669786
  PAW double counting   =     84697.01438918   -92131.42662088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.01998748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182459 eV

  energy without entropy =    -1004.03182459  energy(sigma->0) =    -1004.03182459


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.7764: real time      1.7806
    TRIAL :  cpu time      2.0296: real time      2.0347
    CORREC:  cpu time      3.2694: real time      3.2774
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.6981: real time      7.7170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041772E-05  (-0.1214381E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1616297 magnetization       0.0670221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.12259869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89559780
  PAW double counting   =     84697.05259539   -92131.46295053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.03978371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182563 eV

  energy without entropy =    -1004.03182563  energy(sigma->0) =    -1004.03182563


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5191: real time      0.5203
    SETDIJ:  cpu time      1.7710: real time      1.7752
    TRIAL :  cpu time      2.0312: real time      2.0363
    CORREC:  cpu time      3.1809: real time      3.1887
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6613: real time      7.6804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043503E-05  (-0.1188611E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1615321 magnetization       0.0670250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.10810090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89470546
  PAW double counting   =     84697.09091616   -92131.50123743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.05342406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182667 eV

  energy without entropy =    -1004.03182667  energy(sigma->0) =    -1004.03182667


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4709
    SETDIJ:  cpu time      1.8125: real time      1.8168
    TRIAL :  cpu time      2.0129: real time      2.0179
    CORREC:  cpu time      3.2189: real time      3.2267
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6738: real time      7.6925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257227E-05  (-0.1194830E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1614382 magnetization       0.0670276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.09167326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89373895
  PAW double counting   =     84697.12755686   -92131.53701647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.06974810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182793 eV

  energy without entropy =    -1004.03182793  energy(sigma->0) =    -1004.03182793


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4793
    SETDIJ:  cpu time      1.8155: real time      1.8198
    TRIAL :  cpu time      2.0096: real time      2.0147
    CORREC:  cpu time      3.1770: real time      3.1848
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6393: real time      7.6583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467139E-05  (-0.1182021E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1613385 magnetization       0.0670302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.07587690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89279310
  PAW double counting   =     84697.16639119   -92131.57557864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.08487225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03182940 eV

  energy without entropy =    -1004.03182940  energy(sigma->0) =    -1004.03182940


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4664
    SETDIJ:  cpu time      1.7958: real time      1.8000
    TRIAL :  cpu time      2.0350: real time      2.0401
    CORREC:  cpu time      3.1826: real time      3.1904
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.6457: real time      7.6644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584907E-05  (-0.1035718E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1612588 magnetization       0.0670313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.05932541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89182928
  PAW double counting   =     84697.20362879   -92131.61206297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.10121477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183098 eV

  energy without entropy =    -1004.03183098  energy(sigma->0) =    -1004.03183098


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4667
    SETDIJ:  cpu time      1.8256: real time      1.8300
    TRIAL :  cpu time      2.0298: real time      2.0349
    CORREC:  cpu time      3.1971: real time      3.2049
    CHARGE:  cpu time      0.1585: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6777: real time      7.6966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302513E-05  (-0.7417035E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1612157 magnetization       0.0670331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.04694576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89109693
  PAW double counting   =     84697.23471282   -92131.64296851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.11304187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183228 eV

  energy without entropy =    -1004.03183228  energy(sigma->0) =    -1004.03183228


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.7645: real time      1.7686
    TRIAL :  cpu time      2.0009: real time      2.0059
    CORREC:  cpu time      3.2025: real time      3.2103
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5895: real time      7.6082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7270282E-06  (-0.1993630E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1610333 magnetization       0.0670380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.04066610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89074293
  PAW double counting   =     84697.24809265   -92131.65585647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.11946012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183301 eV

  energy without entropy =    -1004.03183301  energy(sigma->0) =    -1004.03183301


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5165: real time      0.5178
    SETDIJ:  cpu time      1.7616: real time      1.7657
    TRIAL :  cpu time      2.0054: real time      2.0104
    CORREC:  cpu time      3.1803: real time      3.1881
    CHARGE:  cpu time      0.1596: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.6245: real time      7.6433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798886E-05  (-0.6854849E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1610114 magnetization       0.0670376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.01497349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88927702
  PAW double counting   =     84697.30721310   -92131.71338932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.14527721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183581 eV

  energy without entropy =    -1004.03183581  energy(sigma->0) =    -1004.03183581


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.7700: real time      1.7742
    TRIAL :  cpu time      2.0283: real time      2.0333
    CORREC:  cpu time      3.1876: real time      3.1955
    CHARGE:  cpu time      0.1585: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6079: real time      7.6265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6819319E-06  (-0.1942856E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1608438 magnetization       0.0670401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66430.01297596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88915725
  PAW double counting   =     84697.31397381   -92131.72024262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.14706308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183649 eV

  energy without entropy =    -1004.03183649  energy(sigma->0) =    -1004.03183649


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8029: real time      1.8071
    TRIAL :  cpu time      2.0012: real time      2.0062
    CORREC:  cpu time      3.1687: real time      3.1765
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.5947: real time      7.6134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2178887E-05  (-0.5162703E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1604070 magnetization       0.0670479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.99676939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88825249
  PAW double counting   =     84697.35568896   -92131.76098672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.16333812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03183867 eV

  energy without entropy =    -1004.03183867  energy(sigma->0) =    -1004.03183867


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4824
    SETDIJ:  cpu time      1.7908: real time      1.7950
    TRIAL :  cpu time      2.0194: real time      2.0245
    CORREC:  cpu time      3.1799: real time      3.1876
    CHARGE:  cpu time      0.1605: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.6326: real time      7.6516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5427617E-05  (-0.9186498E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1603206 magnetization       0.0670474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.95474979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88597712
  PAW double counting   =     84697.45156357   -92131.85256635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20738276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184410 eV

  energy without entropy =    -1004.03184410  energy(sigma->0) =    -1004.03184410


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5251: real time      0.5263
    SETDIJ:  cpu time      1.8221: real time      1.8264
    TRIAL :  cpu time      1.9977: real time      2.0027
    CORREC:  cpu time      3.1825: real time      3.1903
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6874: real time      7.7065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8753559E-06  (-0.8011904E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602161 magnetization       0.0670410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.94798676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88564943
  PAW double counting   =     84697.46112205   -92131.86023100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21571281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184497 eV

  energy without entropy =    -1004.03184497  energy(sigma->0) =    -1004.03184497


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8664: real time      1.8708
    TRIAL :  cpu time      2.0122: real time      2.0172
    CORREC:  cpu time      3.2225: real time      3.2304
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.7212: real time      7.7404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6687187E-06  (-0.6905268E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602261 magnetization       0.0670400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.94641634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88568506
  PAW double counting   =     84697.44841935   -92131.84337408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22147372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184564 eV

  energy without entropy =    -1004.03184564  energy(sigma->0) =    -1004.03184564


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4813: real time      0.4825
    SETDIJ:  cpu time      1.7665: real time      1.7707
    TRIAL :  cpu time      1.9993: real time      2.0043
    CORREC:  cpu time      2.7280: real time      2.7344
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.1374: real time      7.1549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7287017E-06  ( 0.4340293E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602368 magnetization       0.0670383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.94926873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88582113
  PAW double counting   =     84697.44659941   -92131.84228823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21802406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184637 eV

  energy without entropy =    -1004.03184637  energy(sigma->0) =    -1004.03184637


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




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5132: real time      0.5144
    SETDIJ:  cpu time      1.7739: real time      1.7781
    TRIAL :  cpu time      2.0330: real time      2.0381
    CORREC:  cpu time      2.7040: real time      2.7104
    CHARGE:  cpu time      0.1830: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      7.2083: real time      7.2257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3271416E-06  ( 0.5315146E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602413 magnetization       0.0670355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.95316968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88602036
  PAW double counting   =     84697.44149588   -92131.83782619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21368118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184670 eV

  energy without entropy =    -1004.03184670  energy(sigma->0) =    -1004.03184670


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




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5378: real time      0.5390
    SETDIJ:  cpu time      1.7683: real time      1.7724
    TRIAL :  cpu time      2.0087: real time      2.0137
    CORREC:  cpu time      2.6905: real time      2.6969
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.1651: real time      7.1826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4722970E-06  ( 0.8144200E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602333 magnetization       0.0670341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.95692153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88623920
  PAW double counting   =     84697.43174290   -92131.82798375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21023809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184717 eV

  energy without entropy =    -1004.03184717  energy(sigma->0) =    -1004.03184717


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




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.7844: real time      1.7886
    TRIAL :  cpu time      2.0351: real time      2.0402
    CORREC:  cpu time      2.7012: real time      2.7076
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.1517: real time      7.1691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2380839E-06  ( 0.3969952E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602289 magnetization       0.0670321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.95697891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88627451
  PAW double counting   =     84697.42571561   -92131.82108974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21108298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184741 eV

  energy without entropy =    -1004.03184741  energy(sigma->0) =    -1004.03184741


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




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4713
    SETDIJ:  cpu time      1.7950: real time      1.7992
    TRIAL :  cpu time      2.0166: real time      2.0216
    CORREC:  cpu time      2.7606: real time      2.7672
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.2028: real time      7.2205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3065215E-06  ( 0.5192590E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602330 magnetization       0.0670310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.95862467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88638817
  PAW double counting   =     84697.41801788   -92131.81284616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21009704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184771 eV

  energy without entropy =    -1004.03184771  energy(sigma->0) =    -1004.03184771


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




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.7772: real time      1.7814
    TRIAL :  cpu time      2.0350: real time      2.0401
    CORREC:  cpu time      2.7987: real time      2.8054
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.2391: real time      7.2566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666340E-06  ( 0.2730272E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602275 magnetization       0.0670298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96068799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88649202
  PAW double counting   =     84697.41544598   -92131.81064974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20776226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184788 eV

  energy without entropy =    -1004.03184788  energy(sigma->0) =    -1004.03184788


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




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4858: real time      0.4869
    SETDIJ:  cpu time      1.7828: real time      1.7870
    TRIAL :  cpu time      2.0276: real time      2.0328
    CORREC:  cpu time      2.7394: real time      2.7458
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.1956: real time      7.2132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1609878E-06  ( 0.3534868E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602283 magnetization       0.0670289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96083971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88652104
  PAW double counting   =     84697.41104637   -92131.80572697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20816287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184804 eV

  energy without entropy =    -1004.03184804  energy(sigma->0) =    -1004.03184804


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




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4647
    SETDIJ:  cpu time      1.7745: real time      1.7787
    TRIAL :  cpu time      2.0294: real time      2.0347
    CORREC:  cpu time      2.7566: real time      2.7631
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.1881: real time      7.2062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415756E-06  ( 0.3896493E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602231 magnetization       0.0670277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96211634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88659092
  PAW double counting   =     84697.40819781   -92131.80299618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20683850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184818 eV

  energy without entropy =    -1004.03184818  energy(sigma->0) =    -1004.03184818


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




--------------------------------------- Iteration      7(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4822
    SETDIJ:  cpu time      1.7677: real time      1.7718
    TRIAL :  cpu time      2.0354: real time      2.0410
    CORREC:  cpu time      2.7106: real time      2.7176
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.1552: real time      7.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378648E-06  ( 0.6141659E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602243 magnetization       0.0670270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96217754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88661287
  PAW double counting   =     84697.40424956   -92131.79859669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20725064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184832 eV

  energy without entropy =    -1004.03184832  energy(sigma->0) =    -1004.03184832


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




--------------------------------------- Iteration      7(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4819
    SETDIJ:  cpu time      1.7604: real time      1.7649
    TRIAL :  cpu time      2.0202: real time      2.0257
    CORREC:  cpu time      2.6921: real time      2.6991
    CHARGE:  cpu time      0.1627: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.1175: real time      7.1360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215376E-06  ( 0.6930742E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602163 magnetization       0.0670259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96339447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88667731
  PAW double counting   =     84697.40177839   -92131.79632398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20589980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184844 eV

  energy without entropy =    -1004.03184844  energy(sigma->0) =    -1004.03184844


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




--------------------------------------- Iteration      7(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.7819: real time      1.7864
    TRIAL :  cpu time      2.0452: real time      2.0507
    CORREC:  cpu time      2.7085: real time      2.7154
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.1659: real time      7.1846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184526E-06  ( 0.2913580E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602221 magnetization       0.0670256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96285461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88667334
  PAW double counting   =     84697.39764155   -92131.79151400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20710895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184856 eV

  energy without entropy =    -1004.03184856  energy(sigma->0) =    -1004.03184856


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




--------------------------------------- Iteration      7(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4618
    SETDIJ:  cpu time      1.8114: real time      1.8159
    TRIAL :  cpu time      2.0071: real time      2.0126
    CORREC:  cpu time      2.8529: real time      2.8602
    CHARGE:  cpu time      0.1601: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.2930: real time      7.3121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9562063E-07  ( 0.1077004E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602060 magnetization       0.0670242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96487630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88676545
  PAW double counting   =     84697.39656274   -92131.79112499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20448966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184866 eV

  energy without entropy =    -1004.03184866  energy(sigma->0) =    -1004.03184866


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




--------------------------------------- Iteration      7(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4678: real time      0.4691
    SETDIJ:  cpu time      1.7817: real time      1.7862
    TRIAL :  cpu time      2.0422: real time      2.0477
    CORREC:  cpu time      3.2984: real time      3.3070
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.7497: real time      7.7702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1039007E-06  (-0.6751473E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602319 magnetization       0.0670247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96275528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88669806
  PAW double counting   =     84697.39129367   -92131.78439836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20800096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184876 eV

  energy without entropy =    -1004.03184876  energy(sigma->0) =    -1004.03184876


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




--------------------------------------- Iteration      7(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4649
    SETDIJ:  cpu time      1.8028: real time      1.8073
    TRIAL :  cpu time      2.0255: real time      2.0310
    CORREC:  cpu time      2.6940: real time      2.7010
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.1471: real time      7.1661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8185452E-07  ( 0.1592624E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601796 magnetization       0.0670218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96909901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88695907
  PAW double counting   =     84697.39403352   -92131.78988471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19917181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184884 eV

  energy without entropy =    -1004.03184884  energy(sigma->0) =    -1004.03184884


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




--------------------------------------- Iteration      7(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.7622: real time      1.7667
    TRIAL :  cpu time      2.0298: real time      2.0354
    CORREC:  cpu time     12.7709: real time     12.8044
    CHARGE:  cpu time      0.1695: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time     17.1921: real time     17.2378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239678E-06  (-0.3453974E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601564 magnetization       0.0670134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96013228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88662728
  PAW double counting   =     84697.38184121   -92131.77271273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21278655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184897 eV

  energy without entropy =    -1004.03184897  energy(sigma->0) =    -1004.03184897


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




--------------------------------------- Iteration      7(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4786: real time      0.4797
    SETDIJ:  cpu time      1.8466: real time      1.8513
    TRIAL :  cpu time      1.9983: real time      2.0036
    CORREC:  cpu time      3.1982: real time      3.2066
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6810: real time      7.7012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7345952E-06  (-0.5238062E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601789 magnetization       0.0670158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96801742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88706250
  PAW double counting   =     84697.36002408   -92131.75027800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20595497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184970 eV

  energy without entropy =    -1004.03184970  energy(sigma->0) =    -1004.03184970


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




--------------------------------------- Iteration      7(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      1.7695: real time      1.7738
    TRIAL :  cpu time      2.0069: real time      2.0124
    CORREC:  cpu time      3.2112: real time      3.2197
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6049: real time      7.6252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5251786E-07  (-0.2001583E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1600955 magnetization       0.0670125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.97296695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88724791
  PAW double counting   =     84697.36470908   -92131.75736832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19878557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184975 eV

  energy without entropy =    -1004.03184975  energy(sigma->0) =    -1004.03184975


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




--------------------------------------- Iteration      7(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.7639: real time      1.7684
    TRIAL :  cpu time      1.9971: real time      2.0026
    CORREC:  cpu time      3.1769: real time      3.1851
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5650: real time      7.5849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1983717E-06  (-0.4290071E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1600354 magnetization       0.0670050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.96470922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88694667
  PAW double counting   =     84697.35107035   -92131.73778402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.21268785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03184995 eV

  energy without entropy =    -1004.03184995  energy(sigma->0) =    -1004.03184995


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




--------------------------------------- Iteration      7(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4588
    SETDIJ:  cpu time      1.7898: real time      1.7944
    TRIAL :  cpu time      2.0141: real time      2.0196
    CORREC:  cpu time      3.2118: real time      3.2202
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.6352: real time      7.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4265603E-06  (-0.4837397E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1600352 magnetization       0.0670023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.97223040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88729175
  PAW double counting   =     84697.34893351   -92131.73505760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20610175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03185038 eV

  energy without entropy =    -1004.03185038  energy(sigma->0) =    -1004.03185038


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




--------------------------------------- Iteration      7(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4711
    SETDIJ:  cpu time      1.7798: real time      1.7842
    TRIAL :  cpu time      1.9996: real time      2.0050
    CORREC:  cpu time      3.1994: real time      3.2080
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6083: real time      7.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4694302E-06  (-0.1751627E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599779 magnetization       0.0670017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.98776704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88793865
  PAW double counting   =     84697.35795053   -92131.74835170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.18693540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03185085 eV

  energy without entropy =    -1004.03185085  energy(sigma->0) =    -1004.03185085


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




--------------------------------------- Iteration      7(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.7707: real time      1.7752
    TRIAL :  cpu time      2.0002: real time      2.0057
    CORREC:  cpu time      3.1708: real time      3.1791
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5688: real time      7.5888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1971930E-06  (-0.2857447E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599721 magnetization       0.0670019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.97694403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88752657
  PAW double counting   =     84697.34580153   -92131.73070792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20284131
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03185105 eV

  energy without entropy =    -1004.03185105  energy(sigma->0) =    -1004.03185105


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




--------------------------------------- Iteration      7(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5260: real time      0.5274
    SETDIJ:  cpu time      1.7922: real time      1.7968
    TRIAL :  cpu time      1.9906: real time      1.9960
    CORREC:  cpu time      3.1655: real time      3.1739
    EDDIAG:  cpu time      0.5418: real time      0.5431
    CHARGE:  cpu time      0.1583: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      8.1753: real time      8.1973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212175E-07  (-0.9900452E-08)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599801 magnetization       0.0670020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.93606974
  Ewald energy   TEWEN  =     -3205.56759723
  -Hartree energ DENC   =    -66429.97599336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88748944
  PAW double counting   =     84697.34519861   -92131.72960238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20425748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03185106 eV

  energy without entropy =    -1004.03185106  energy(sigma->0) =    -1004.03185106


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


  average scaling for gradient   0.1924


 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 -87.1280       2 -54.9180       3 -51.8398       4 -55.1587       5 -55.0845
       6 -51.3853       7 -50.6241       8 -52.0761       9 -50.3899      10-103.8932
      11-105.1565      12-103.9381      13-104.8649      14-105.4169      15-103.9388
      16-105.2495      17-106.2829      18-105.7587      19-105.6372      20-105.4801
      21-105.5397      22-104.8328      23-105.5300      24 -85.5186      25 -85.5286
      26 -86.2660      27 -85.4446      28 -85.3701      29 -85.6749      30 -85.2577
      31 -83.8291      32 -87.2042      33 -85.5668      34 -84.4441      35 -85.3412
      36 -85.5886      37 -86.3243      38-126.0775      39-124.4166      40-125.7606
      41-126.6604      42-127.7242      43-125.5855      44-125.4851      45-125.0346
      46-122.4687      47-123.3746      48-127.2577      49-125.3414      50-125.7108
      51-125.5979      52-125.3669      53-124.9115      54-124.2684      55-123.0767
      56-123.3429      57-122.9713      58-125.4860      59-126.4694      60-126.9910
      61-125.4919      62-125.4439      63-125.3802      64-124.2879      65-125.4052
      66-124.9981      67-125.1701      68-125.5221      69-122.5426      70-125.4837
      71-127.5864      72-122.7932      73-126.2707      74-123.6637      75-123.5715
      76-125.3210      77-127.6238      78-126.8327      79-126.7679      80-122.9054
      81-127.0006      82-124.3419      83-122.5779      84-125.9532      85-123.6393
      86-125.5668      87-125.8632      88-125.3958      89-125.6020      90-124.0388
      91-125.5162      92-123.7457      93-123.5519      94-126.8618      95-127.0356
      96-125.4740      97-125.4032      98-124.0371      99-124.9158     100-126.0325
     101-125.3104     102-126.8632     103-126.8157     104-127.1556     105-122.3680
     106-123.8767     107-125.6755     108-124.6955     109-123.2723
 
 
 
 E-fermi :   0.4841     XC(G=0):  -6.6539     alpha+bet : -6.1432

 Fermi energy:         0.4841012473

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1188      1.00000
      2    -141.0407      1.00000
      3    -140.8754      1.00000
      4    -138.0097      1.00000
      5    -137.7635      1.00000
      6    -137.3176      1.00000
      7    -136.5503      1.00000
      8    -136.3192      1.00000
      9    -114.5305      1.00000
     10    -107.1100      1.00000
     11    -106.5828      1.00000
     12    -106.4597      1.00000
     13    -106.3606      1.00000
     14    -106.3548      1.00000
     15    -106.3058      1.00000
     16    -106.2407      1.00000
     17    -106.0721      1.00000
     18    -105.9790      1.00000
     19    -105.6888      1.00000
     20    -105.6549      1.00000
     21    -104.7644      1.00000
     22    -104.7624      1.00000
     23    -104.7163      1.00000
     24     -95.3642      1.00000
     25     -95.3367      1.00000
     26     -95.3185      1.00000
     27     -95.2780      1.00000
     28     -95.2648      1.00000
     29     -95.2358      1.00000
     30     -95.1246      1.00000
     31     -95.0876      1.00000
     32     -95.0747      1.00000
     33     -92.3028      1.00000
     34     -92.1938      1.00000
     35     -92.1792      1.00000
     36     -92.0586      1.00000
     37     -91.9443      1.00000
     38     -91.9282      1.00000
     39     -91.5656      1.00000
     40     -91.5243      1.00000
     41     -91.5073      1.00000
     42     -90.7923      1.00000
     43     -90.7659      1.00000
     44     -90.7359      1.00000
     45     -90.5464      1.00000
     46     -90.5317      1.00000
     47     -90.5219      1.00000
     48     -70.4867      1.00000
     49     -70.4471      1.00000
     50     -70.3437      1.00000
     51     -66.8761      1.00000
     52     -66.8330      1.00000
     53     -66.8039      1.00000
     54     -66.3356      1.00000
     55     -66.3210      1.00000
     56     -66.2775      1.00000
     57     -66.2216      1.00000
     58     -66.1923      1.00000
     59     -66.1514      1.00000
     60     -66.1243      1.00000
     61     -66.1067      1.00000
     62     -66.1061      1.00000
     63     -66.1013      1.00000
     64     -66.0804      1.00000
     65     -66.0387      1.00000
     66     -66.0378      1.00000
     67     -66.0339      1.00000
     68     -65.9908      1.00000
     69     -65.9845      1.00000
     70     -65.9822      1.00000
     71     -65.9349      1.00000
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    520       9.8056      0.00000
 Fermi energy:         0.4841012473

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1178      1.00000
      2    -141.0407      1.00000
      3    -140.8755      1.00000
      4    -138.0097      1.00000
      5    -137.7635      1.00000
      6    -137.3176      1.00000
      7    -136.5503      1.00000
      8    -136.3192      1.00000
      9    -114.4285      1.00000
     10    -107.1100      1.00000
     11    -106.5828      1.00000
     12    -106.4598      1.00000
     13    -106.3606      1.00000
     14    -106.3548      1.00000
     15    -106.3058      1.00000
     16    -106.2407      1.00000
     17    -106.0721      1.00000
     18    -105.9790      1.00000
     19    -105.6888      1.00000
     20    -105.6548      1.00000
     21    -104.7644      1.00000
     22    -104.7624      1.00000
     23    -104.7163      1.00000
     24     -95.3631      1.00000
     25     -95.3352      1.00000
     26     -95.3178      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1247      1.00000
     31     -95.0878      1.00000
     32     -95.0748      1.00000
     33     -92.3028      1.00000
     34     -92.1938      1.00000
     35     -92.1792      1.00000
     36     -92.0586      1.00000
     37     -91.9443      1.00000
     38     -91.9282      1.00000
     39     -91.5656      1.00000
     40     -91.5244      1.00000
     41     -91.5072      1.00000
     42     -90.7923      1.00000
     43     -90.7659      1.00000
     44     -90.7359      1.00000
     45     -90.5464      1.00000
     46     -90.5317      1.00000
     47     -90.5218      1.00000
     48     -70.3536      1.00000
     49     -70.3283      1.00000
     50     -70.2616      1.00000
     51     -66.8762      1.00000
     52     -66.8331      1.00000
     53     -66.8038      1.00000
     54     -66.3356      1.00000
     55     -66.3210      1.00000
     56     -66.2775      1.00000
     57     -66.2217      1.00000
     58     -66.1923      1.00000
     59     -66.1514      1.00000
     60     -66.1243      1.00000
     61     -66.1068      1.00000
     62     -66.1060      1.00000
     63     -66.1013      1.00000
     64     -66.0804      1.00000
     65     -66.0386      1.00000
     66     -66.0378      1.00000
     67     -66.0339      1.00000
     68     -65.9908      1.00000
     69     -65.9845      1.00000
     70     -65.9821      1.00000
     71     -65.9349      1.00000
     72     -65.8507      1.00000
     73     -65.7990      1.00000
     74     -65.7516      1.00000
     75     -65.7438      1.00000
     76     -65.7213      1.00000
     77     -65.6539      1.00000
     78     -65.4382      1.00000
     79     -65.4218      1.00000
     80     -65.4196      1.00000
     81     -65.3927      1.00000
     82     -65.3912      1.00000
     83     -65.3366      1.00000
     84     -64.5419      1.00000
     85     -64.5377      1.00000
     86     -64.4966      1.00000
     87     -64.4878      1.00000
     88     -64.4789      1.00000
     89     -64.4496      1.00000
     90     -64.4441      1.00000
     91     -64.4356      1.00000
     92     -64.4050      1.00000
     93     -26.5339      1.00000
     94     -25.9395      1.00000
     95     -25.7026      1.00000
     96     -25.2355      1.00000
     97     -25.1474      1.00000
     98     -25.0326      1.00000
     99     -24.9796      1.00000
    100     -24.8794      1.00000
    101     -24.8006      1.00000
    102     -24.7219      1.00000
    103     -24.5937      1.00000
    104     -24.4324      1.00000
    105     -24.3687      1.00000
    106     -24.2190      1.00000
    107     -23.8195      1.00000
    108     -23.7749      1.00000
    109     -23.7254      1.00000
    110     -23.3759      1.00000
    111     -23.2419      1.00000
    112     -23.2008      1.00000
    113     -23.1919      1.00000
    114     -23.1167      1.00000
    115     -23.0366      1.00000
    116     -23.0214      1.00000
    117     -22.9966      1.00000
    118     -22.9880      1.00000
    119     -22.8460      1.00000
    120     -22.8227      1.00000
    121     -22.7085      1.00000
    122     -22.6539      1.00000
    123     -22.5151      1.00000
    124     -22.3944      1.00000
    125     -22.3170      1.00000
    126     -22.3153      1.00000
    127     -22.2432      1.00000
    128     -22.2261      1.00000
    129     -22.1722      1.00000
    130     -22.1592      1.00000
    131     -22.1279      1.00000
    132     -22.1212      1.00000
    133     -22.0693      1.00000
    134     -22.0402      1.00000
    135     -22.0005      1.00000
    136     -21.9665      1.00000
    137     -21.9360      1.00000
    138     -21.9032      1.00000
    139     -21.7910      1.00000
    140     -21.7431      1.00000
    141     -21.4735      1.00000
    142     -21.3285      1.00000
    143     -21.1628      1.00000
    144     -21.0630      1.00000
    145     -20.8724      1.00000
    146     -20.8189      1.00000
    147     -20.7687      1.00000
    148     -20.6932      1.00000
    149     -20.6683      1.00000
    150     -20.3632      1.00000
    151     -20.0771      1.00000
    152     -20.0334      1.00000
    153     -19.9496      1.00000
    154     -19.9132      1.00000
    155     -19.8045      1.00000
    156     -19.7123      1.00000
    157     -19.5448      1.00000
    158     -19.3022      1.00000
    159     -19.2880      1.00000
    160     -19.0131      1.00000
    161     -18.9806      1.00000
    162     -18.8353      1.00000
    163     -18.7451      1.00000
    164     -18.5007      1.00000
    165     -15.0367      1.00000
    166     -14.4095      1.00000
    167     -14.0053      1.00000
    168     -13.8040      1.00000
    169     -13.3477      1.00000
    170     -12.8513      1.00000
    171     -12.7929      1.00000
    172     -12.6265      1.00000
    173     -12.4845      1.00000
    174     -12.4053      1.00000
    175     -12.1143      1.00000
    176     -11.9408      1.00000
    177     -11.5827      1.00000
    178     -11.4987      1.00000
    179     -11.3510      1.00000
    180     -11.2908      1.00000
    181     -10.9604      1.00000
    182     -10.8380      1.00000
    183     -10.6878      1.00000
    184     -10.6350      1.00000
    185     -10.5290      1.00000
    186     -10.4448      1.00000
    187     -10.4308      1.00000
    188     -10.3057      1.00000
    189     -10.1687      1.00000
    190     -10.1196      1.00000
    191      -9.9937      1.00000
    192      -9.8871      1.00000
    193      -9.8098      1.00000
    194      -9.7342      1.00000
    195      -9.6155      1.00000
    196      -9.5758      1.00000
    197      -9.4287      1.00000
    198      -9.3268      1.00000
    199      -9.2915      1.00000
    200      -9.1731      1.00000
    201      -9.1197      1.00000
    202      -9.0486      1.00000
    203      -8.9940      1.00000
    204      -8.9441      1.00000
    205      -8.9057      1.00000
    206      -8.8808      1.00000
    207      -8.8308      1.00000
    208      -8.7714      1.00000
    209      -8.7655      1.00000
    210      -8.6572      1.00000
    211      -8.6316      1.00000
    212      -8.5873      1.00000
    213      -8.4974      1.00000
    214      -8.4686      1.00000
    215      -8.4561      1.00000
    216      -8.2542      1.00000
    217      -8.1972      1.00000
    218      -8.0447      1.00000
    219      -7.9690      1.00000
    220      -7.9530      1.00000
    221      -7.8793      1.00000
    222      -7.8438      1.00000
    223      -7.7504      1.00000
    224      -7.6817      1.00000
    225      -7.6228      1.00000
    226      -7.5921      1.00000
    227      -7.5678      1.00000
    228      -7.5272      1.00000
    229      -7.4897      1.00000
    230      -7.4339      1.00000
    231      -7.3935      1.00000
    232      -7.3691      1.00000
    233      -7.3488      1.00000
    234      -7.2762      1.00000
    235      -7.1144      1.00000
    236      -6.9748      1.00000
    237      -6.9098      1.00000
    238      -6.8552      1.00000
    239      -6.8026      1.00000
    240      -6.7643      1.00000
    241      -6.7190      1.00000
    242      -6.6801      1.00000
    243      -6.6670      1.00000
    244      -6.6014      1.00000
    245      -6.5893      1.00000
    246      -6.5249      1.00000
    247      -6.5171      1.00000
    248      -6.4432      1.00000
    249      -6.4012      1.00000
    250      -6.3641      1.00000
    251      -6.3564      1.00000
    252      -6.3153      1.00000
    253      -6.2690      1.00000
    254      -6.2416      1.00000
    255      -6.2049      1.00000
    256      -6.1894      1.00000
    257      -6.1658      1.00000
    258      -6.1109      1.00000
    259      -6.0969      1.00000
    260      -6.0807      1.00000
    261      -6.0420      1.00000
    262      -6.0201      1.00000
    263      -6.0087      1.00000
    264      -5.9845      1.00000
    265      -5.9292      1.00000
    266      -5.9013      1.00000
    267      -5.8882      1.00000
    268      -5.8594      1.00000
    269      -5.8548      1.00000
    270      -5.8229      1.00000
    271      -5.7955      1.00000
    272      -5.7706      1.00000
    273      -5.7680      1.00000
    274      -5.7186      1.00000
    275      -5.6862      1.00000
    276      -5.6310      1.00000
    277      -5.6038      1.00000
    278      -5.5900      1.00000
    279      -5.5825      1.00000
    280      -5.5613      1.00000
    281      -5.5293      1.00000
    282      -5.5107      1.00000
    283      -5.5001      1.00000
    284      -5.4531      1.00000
    285      -5.4217      1.00000
    286      -5.3845      1.00000
    287      -5.3673      1.00000
    288      -5.3620      1.00000
    289      -5.3364      1.00000
    290      -5.3160      1.00000
    291      -5.2928      1.00000
    292      -5.2807      1.00000
    293      -5.2558      1.00000
    294      -5.2447      1.00000
    295      -5.2192      1.00000
    296      -5.1891      1.00000
    297      -5.1036      1.00000
    298      -5.0357      1.00000
    299      -5.0310      1.00000
    300      -4.9963      1.00000
    301      -4.9523      1.00000
    302      -4.8597      1.00000
    303      -4.8020      1.00000
    304      -4.7548      1.00000
    305      -4.7444      1.00000
    306      -4.6956      1.00000
    307      -4.6621      1.00000
    308      -4.5853      1.00000
    309      -4.5574      1.00000
    310      -4.5163      1.00000
    311      -4.4954      1.00000
    312      -4.4505      1.00000
    313      -4.4353      1.00000
    314      -4.4245      1.00000
    315      -4.3812      1.00000
    316      -4.3626      1.00000
    317      -4.3550      1.00000
    318      -4.3424      1.00000
    319      -4.3068      1.00000
    320      -4.2512      1.00000
    321      -4.2036      1.00000
    322      -4.1810      1.00000
    323      -4.1504      1.00000
    324      -4.1222      1.00000
    325      -4.0891      1.00000
    326      -4.0592      1.00000
    327      -4.0465      1.00000
    328      -3.9892      1.00000
    329      -3.9584      1.00000
    330      -3.9281      1.00000
    331      -3.9213      1.00000
    332      -3.9102      1.00000
    333      -3.8956      1.00000
    334      -3.8704      1.00000
    335      -3.8425      1.00000
    336      -3.8349      1.00000
    337      -3.8063      1.00000
    338      -3.7912      1.00000
    339      -3.7328      1.00000
    340      -3.7200      1.00000
    341      -3.6966      1.00000
    342      -3.6578      1.00000
    343      -3.6240      1.00000
    344      -3.6029      1.00000
    345      -3.5384      1.00000
    346      -3.4906      1.00000
    347      -3.4459      1.00000
    348      -3.3957      1.00000
    349      -3.3331      1.00000
    350      -3.2369      1.00000
    351      -3.1921      1.00000
    352      -3.1678      1.00000
    353      -3.1579      1.00000
    354      -3.1028      1.00000
    355      -3.0801      1.00000
    356      -3.0491      1.00000
    357      -3.0162      1.00000
    358      -2.9462      1.00000
    359      -2.8781      1.00000
    360      -2.8662      1.00000
    361      -2.7887      1.00000
    362      -2.7586      1.00000
    363      -2.7032      1.00000
    364      -2.5810      1.00000
    365      -2.5666      1.00000
    366      -2.5431      1.00000
    367      -2.4916      1.00000
    368      -2.4694      1.00000
    369      -2.4223      1.00000
    370      -2.3875      1.00000
    371      -2.2238      1.00000
    372      -2.1837      1.00000
    373      -2.1505      1.00000
    374      -1.9912      1.00000
    375      -1.8666      1.00000
    376      -1.7912      1.00000
    377      -1.6939      1.00000
    378      -1.4993      1.00000
    379      -1.3955      1.00000
    380      -1.1395      1.00000
    381      -0.8891      1.00000
    382      -0.8737      1.00000
    383      -0.8451      1.00000
    384      -0.6528      1.00000
    385      -0.4682      1.00000
    386       1.7072      0.00000
    387       3.3956      0.00000
    388       4.0159      0.00000
    389       4.2069      0.00000
    390       4.3018      0.00000
    391       4.5484      0.00000
    392       4.7087      0.00000
    393       4.7745      0.00000
    394       4.9520      0.00000
    395       5.1022      0.00000
    396       5.1718      0.00000
    397       5.2972      0.00000
    398       5.3054      0.00000
    399       5.3724      0.00000
    400       5.4116      0.00000
    401       5.4779      0.00000
    402       5.5515      0.00000
    403       5.5747      0.00000
    404       5.6610      0.00000
    405       5.6791      0.00000
    406       5.7082      0.00000
    407       5.7635      0.00000
    408       5.8536      0.00000
    409       5.9249      0.00000
    410       5.9642      0.00000
    411       6.0460      0.00000
    412       6.0756      0.00000
    413       6.1295      0.00000
    414       6.1343      0.00000
    415       6.1492      0.00000
    416       6.1870      0.00000
    417       6.2044      0.00000
    418       6.3005      0.00000
    419       6.3820      0.00000
    420       6.4190      0.00000
    421       6.4469      0.00000
    422       6.4912      0.00000
    423       6.5406      0.00000
    424       6.5733      0.00000
    425       6.5813      0.00000
    426       6.6691      0.00000
    427       6.7599      0.00000
    428       6.8139      0.00000
    429       6.8713      0.00000
    430       6.9090      0.00000
    431       6.9149      0.00000
    432       6.9654      0.00000
    433       6.9779      0.00000
    434       7.0309      0.00000
    435       7.0606      0.00000
    436       7.1154      0.00000
    437       7.1229      0.00000
    438       7.1382      0.00000
    439       7.1997      0.00000
    440       7.2461      0.00000
    441       7.2816      0.00000
    442       7.2985      0.00000
    443       7.3260      0.00000
    444       7.3779      0.00000
    445       7.4162      0.00000
    446       7.4353      0.00000
    447       7.4679      0.00000
    448       7.4889      0.00000
    449       7.5061      0.00000
    450       7.5495      0.00000
    451       7.5574      0.00000
    452       7.6021      0.00000
    453       7.6080      0.00000
    454       7.6481      0.00000
    455       7.6691      0.00000
    456       7.7100      0.00000
    457       7.7359      0.00000
    458       7.7602      0.00000
    459       7.7988      0.00000
    460       7.8087      0.00000
    461       7.8479      0.00000
    462       7.8563      0.00000
    463       7.8876      0.00000
    464       7.9360      0.00000
    465       7.9434      0.00000
    466       7.9807      0.00000
    467       8.0100      0.00000
    468       8.0621      0.00000
    469       8.0871      0.00000
    470       8.0992      0.00000
    471       8.1149      0.00000
    472       8.1585      0.00000
    473       8.1948      0.00000
    474       8.2021      0.00000
    475       8.2103      0.00000
    476       8.2486      0.00000
    477       8.2740      0.00000
    478       8.3317      0.00000
    479       8.3464      0.00000
    480       8.3920      0.00000
    481       8.4259      0.00000
    482       8.4672      0.00000
    483       8.4840      0.00000
    484       8.5014      0.00000
    485       8.5462      0.00000
    486       8.5610      0.00000
    487       8.6678      0.00000
    488       8.6753      0.00000
    489       8.6967      0.00000
    490       8.7202      0.00000
    491       8.7883      0.00000
    492       8.8010      0.00000
    493       8.8155      0.00000
    494       8.8599      0.00000
    495       8.8980      0.00000
    496       8.9125      0.00000
    497       8.9779      0.00000
    498       8.9996      0.00000
    499       9.0248      0.00000
    500       9.0644      0.00000
    501       9.0965      0.00000
    502       9.1319      0.00000
    503       9.1778      0.00000
    504       9.1849      0.00000
    505       9.2172      0.00000
    506       9.2547      0.00000
    507       9.2999      0.00000
    508       9.3372      0.00000
    509       9.3881      0.00000
    510       9.4249      0.00000
    511       9.4368      0.00000
    512       9.5035      0.00000
    513       9.5105      0.00000
    514       9.5771      0.00000
    515       9.6011      0.00000
    516       9.6431      0.00000
    517       9.6696      0.00000
    518       9.6907      0.00000
    519       9.7494      0.00000
    520       9.8164      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
-79.891  16.174 -16.366   0.022   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.022   0.001   0.000 -73.654  -0.005  -0.029 -64.210  -0.002
  0.042   0.002   0.000  -0.005 -73.590   0.003  -0.002 -64.155
 -0.052   0.000  -0.002  -0.029   0.003 -73.628  -0.027  -0.001
  0.019   0.003   0.003 -64.210  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.155  -0.001  -0.000 -55.983
 -0.045  -0.002  -0.004  -0.027  -0.001 -64.185  -0.025  -0.004
 -0.007  -0.012   0.028   8.327  -0.018   0.004   4.801  -0.022
 -0.010  -0.021   0.047  -0.018   8.345   0.029  -0.022   4.812
  0.001   0.021  -0.040   0.004   0.029   8.319   0.011   0.036
 -0.036  -0.004  -0.014  -0.035   0.004   0.011  -0.033   0.002
 -0.001   0.010   0.005   0.025   0.010   0.004   0.024   0.010
  0.031  -0.005   0.007  -0.009   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.036  -0.012  -0.001
  0.003  -0.002   0.069   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.004  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.005   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.005   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.372   0.034   0.064  -0.075   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.372  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.560  -0.004  -0.013 -64.138   0.002
  0.064  -0.009   0.043  -0.004 -73.525   0.006   0.002 -64.101
 -0.075   0.011  -0.048  -0.013   0.006 -73.553  -0.017  -0.005
  0.031  -0.004   0.015 -64.138   0.002  -0.017 -55.972   0.005
  0.057  -0.008   0.026   0.002 -64.101  -0.005   0.005 -55.937
 -0.067   0.011  -0.027  -0.017  -0.005 -64.123  -0.019  -0.011
  0.024  -0.003  -0.026   8.384  -0.054   0.059   4.860  -0.060
  0.043  -0.005  -0.031  -0.054   8.339   0.100  -0.060   4.808
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.035  -0.008
  0.001   0.027  -0.031   0.032   0.020  -0.009   0.026   0.016
  0.020   0.003  -0.007  -0.008   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.051   0.046  -0.008  -0.042
  0.007   0.020  -0.024  -0.007   0.007  -0.045  -0.005   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.029  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.029  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.060   0.051  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.047  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.211  -0.000   0.030   0.057   0.001  -0.033  -0.062  -0.001   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.339   0.329  -0.408  -0.375  -0.352   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.624  -0.578  -0.352  -0.680   0.619   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.578   2.837   0.438   0.619  -0.909  -0.011  -0.016   0.026   0.059  -0.015   0.043   0.081
 -0.001  -0.033   0.001  -0.375  -0.352   0.438   0.418   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.680   0.619   0.377   0.743  -0.662  -0.010  -0.020   0.017   0.002  -0.029  -0.059   0.050
  0.002  -0.001  -0.003   0.438   0.619  -0.909  -0.469  -0.662   0.991   0.012   0.017  -0.026  -0.065   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.059   0.046   0.002  -0.065  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.015  -0.051  -0.029   0.017   0.001   0.001  -0.001   0.026   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.012  -0.045   0.081   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.110   0.000  -0.002   0.007  -0.060   0.002  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.043   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.029  -0.055   0.064   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.491  -0.001   0.255   0.371  -0.413  -0.278  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.255  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.199   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.290   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.317   0.199   0.290  -0.346  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.278   0.001  -0.137  -0.176   0.199   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.011   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.290   0.194   0.302  -0.320  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.199   0.290  -0.346  -0.219  -0.320   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.011  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.070  -0.001  -0.013   0.035  -0.093   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.3012: real time      0.3020
    STRESS:  cpu time      3.0250: real time      3.0328
    FORCOR:  cpu time      0.4215: real time      0.4225
    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   999.93607   999.93607   999.93607
  Ewald    2335.48009  -100.08060 -5441.31263  -155.76605   579.93849 -1676.72093
  Hartree 25120.68719 23009.91119 18299.37935  -209.39132   546.85063 -1627.17683
  E(xc)   -4579.31538 -4579.36401 -4578.24888    -0.55440     0.34889    -0.32677
  Local  -42846.86031-38304.32461-28251.83310   366.90487 -1127.27711  3300.11479
  n-local   444.30315   431.37835   421.17277     8.50872    -5.25894     3.69841
  augment  3755.59580  3756.52683  3758.27707    -0.75360    -0.45273     1.27017
  Kinetic 14770.28010 14786.09180 14792.95384    -8.91888     5.89824    -0.82447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10672     0.07503     0.32449     0.02933     0.04748     0.03437
  in kB       0.07469     0.05251     0.22711     0.02053     0.03323     0.02405
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.18
      direct lattice vectors                 reciprocal lattice vectors
    13.684852582  0.207564688  0.076992977     0.072450203  0.041122806 -0.000077713
    -6.662752438 11.738217566 -0.119944024    -0.001285026  0.084469386  0.000682315
     0.079258659 -0.112934599 14.130375360    -0.000405671  0.000492940  0.070775744

  length of vectors
    13.686643168 13.497866804 14.131048934     0.083307401  0.084481915  0.070778623


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.235E+03 0.115E+03   0.309E+03 -.237E+03 -.117E+03   -.128E+01 0.200E+01 0.283E+01
   -.113E+02 0.402E+03 0.304E+03   0.443E+01 -.402E+03 -.303E+03   0.689E+01 -.383E+00 -.112E+01
   -.630E+02 -.241E+03 -.183E+03   0.624E+02 0.252E+03 0.185E+03   0.601E+00 -.116E+02 -.201E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.246E+03   -.202E+01 -.374E+01 -.875E+00
   0.170E+03 0.217E+03 -.175E+03   -.166E+03 -.219E+03 0.171E+03   -.354E+01 0.140E+01 0.367E+01
   0.928E+02 -.572E+03 -.342E+03   -.954E+02 0.577E+03 0.345E+03   0.249E+01 -.457E+01 -.206E+01
   -.254E+03 -.134E+03 0.206E+03   0.256E+03 0.136E+03 -.208E+03   -.220E+01 -.175E+01 0.169E+01
   0.522E+01 0.336E+03 0.282E+03   -.153E+02 -.328E+03 -.273E+03   0.101E+02 -.813E+01 -.899E+01
   0.541E+02 0.302E+03 0.187E+03   -.535E+02 -.300E+03 -.185E+03   -.535E+00 -.144E+01 -.233E+01
   -.139E+03 -.233E+03 0.142E+03   0.137E+03 0.227E+03 -.144E+03   0.177E+01 0.629E+01 0.142E+01
   0.293E+02 0.285E+03 0.135E+03   -.173E+02 -.287E+03 -.137E+03   -.121E+02 0.206E+01 0.162E+01
   -.201E+03 -.409E+02 -.251E+03   0.209E+03 0.341E+02 0.248E+03   -.788E+01 0.677E+01 0.205E+01
   0.109E+01 -.286E+03 -.159E+03   -.634E+01 0.282E+03 0.159E+03   0.523E+01 0.395E+01 -.172E+00
   0.215E+03 -.536E+02 0.273E+03   -.216E+03 0.557E+02 -.265E+03   0.121E+01 -.205E+01 -.836E+01
   -.229E+03 -.135E+03 0.171E+03   0.227E+03 0.135E+03 -.178E+03   0.119E+01 -.129E+00 0.683E+01
   0.280E+02 0.247E+03 0.240E+03   -.241E+02 -.253E+03 -.241E+03   -.391E+01 0.541E+01 0.181E+01
   -.311E+03 0.260E+03 -.244E+03   0.311E+03 -.262E+03 0.249E+03   -.234E+00 0.205E+01 -.561E+01
   -.272E+03 0.821E+02 -.227E+03   0.272E+03 -.862E+02 0.219E+03   0.176E+00 0.414E+01 0.774E+01
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 -----------------------------------------------------------------------------------------------
   0.200E+00 -.496E+01 0.874E+01   0.732E-12 -.320E-12 0.341E-12   -.187E+00 0.529E+01 -.888E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04610      8.03314      9.61804        -0.006290     -0.012703     -0.008657
     -1.35976      5.19710      7.70022         0.002332     -0.036182      0.008925
     12.09627      2.88941      1.48054         0.014945     -0.016395      0.052131
      3.10263      7.83836      7.89053         0.022681     -0.015463     -0.020638
      3.97497      3.98926      6.25320        -0.005421     -0.015807      0.014969
     -1.27744     10.44479     10.87715        -0.053771     -0.046323     -0.002183
      8.43504      6.71228      3.12334         0.024398      0.001285      0.031800
      8.34254      1.49807      3.11663         0.012933      0.004650     -0.007293
      8.56419      9.10872     12.78214         0.025895      0.027642      0.019336
     -3.77173     11.50858     12.67835        -0.056737     -0.038808      0.002895
      5.52431      8.87108     12.61821        -0.005369      0.017071     -0.031607
      8.48730      9.30154      1.70248         0.014016     -0.026813     -0.035139
      1.61389      2.84103      1.56043        -0.018104     -0.002328      0.038889
     -1.38723      2.58467     12.56888        -0.001597     -0.013891     -0.038585
      9.83155      4.17562      3.24490        -0.055708      0.065818     -0.046937
      5.36634      1.38369      3.00909         0.025784     -0.011001      0.001106
      1.62165      5.11816     10.94630         0.002676     -0.065045      0.082849
      8.59730      1.29779      6.15757         0.003550      0.003371      0.020890
     -1.33860     10.56930      7.75419        -0.004413     -0.013132      0.010131
      5.45693      6.79847      3.14142         0.005399      0.025819      0.012375
      1.77246     10.60771     10.93635         0.053014     -0.037148     -0.033329
     -2.78052      7.78901     10.76961         0.004611     -0.027496     -0.032367
      8.47938      6.54647      6.33449         0.013616      0.021698     -0.003841
     -1.46641      5.02679     10.85243         0.030302      0.018476     -0.017306
      5.49986      1.43233      6.25869        -0.035032     -0.020556      0.010983
      5.45863      6.66400      6.40026         0.004735      0.023999     -0.001751
     -2.88033      7.80037      7.58782        -0.054018      0.002710     -0.006199
      3.83212      4.11699      3.09033        -0.030579      0.021522      0.019401
      3.19264      7.80596     11.02556         0.011800      0.039235      0.004259
     10.09365      4.06441      6.39389         0.014108     -0.033419      0.050456
      2.94946      0.11420      1.80615         0.015528     -0.026910     -0.036151
      1.66065      5.17016      7.73445         0.005266     -0.002532     -0.072777
      1.80524     10.52381      7.72737         0.006619      0.034129      0.013378
      1.86142      2.62997     12.61969         0.050742     -0.008970     -0.014734
      5.26270      9.31973      1.55391         0.007221      0.024295     -0.026190
      4.21253     11.70903     12.36423        -0.022961     -0.032092     -0.043358
     10.72837      0.27513      1.38550         0.016009      0.037360      0.020716
     11.96985      1.13541      1.44010         0.000799     -0.021772     -0.011808
     -1.31103      8.76089     10.76058         0.027847      0.019053     -0.007100
     -0.05028      5.29655     11.34178        -0.021146      0.002004      0.001165
     -1.87553      6.62663      7.15959         0.019734     -0.009262     -0.012739
      2.22444      6.55372      7.32866         0.000460      0.005119      0.007044
      6.93504      1.65816      6.71186         0.029587     -0.007992      0.012498
      5.01212     10.47153     12.07119        -0.015831     -0.002282     -0.000313
      6.69603      9.71847      1.69261        -0.030402      0.012346      0.017093
     -5.18072     10.52572     12.63751         0.041875     -0.003420     -0.009025
      8.48883      3.07334      3.22633         0.036151      0.038023     -0.002453
      4.87344      5.24542      6.76379        -0.001705     -0.018036      0.012700
      4.72532      3.00086      2.59891         0.023061     -0.019587     -0.020630
      2.40122      9.02916     11.41122        -0.003654     -0.007034     -0.013542
      0.36354     10.33445      7.32020        -0.003406     -0.010310     -0.012636
      9.18284      5.08941      7.07950         0.004762     -0.008039      0.001236
      0.33737      2.52715     12.49808        -0.003021     -0.014055     -0.008389
      2.12611      1.33685      2.23453        -0.001854      0.021099      0.005588
      6.96100      6.53665      2.44452        -0.013931     -0.009633     -0.015303
     11.17701      3.29045      2.67814         0.016672      0.012904      0.012631
     -2.40558     10.90274     11.87010        -0.009958     -0.000416      0.002212
     -1.94393      3.66224     11.28811        -0.017121     -0.024462      0.005498
     -2.17252      3.96673      7.04064        -0.014352      0.009762      0.001789
      4.55633      7.66495      7.17002        -0.014729     -0.002308      0.005978
      4.87019      0.18432      6.83489         0.009421      0.040861     -0.021600
      4.56243      7.77498     11.63812        -0.014105     -0.011940      0.006642
      4.75859      8.32154      2.57696        -0.005750     -0.028898      0.031333
      4.26098      0.12996      2.60403         0.035682      0.016688      0.004402
     -4.13224      7.64209      6.74798         0.006268      0.000343     -0.007143
      2.34279      3.77410     11.70712        -0.030714      0.010784     -0.002139
      2.40778      4.02467      2.60495         0.003228      0.001006     -0.003978
      2.90214     11.76550     11.61803         0.006335      0.014435      0.023182
      8.86038      8.25011      2.99315        -0.016280      0.030603      0.004366
      2.47442     11.66424      6.99955        -0.018310     -0.009244     -0.015876
      2.48146      4.13006      6.93760         0.000020      0.001796      0.004822
     -4.08703      8.34426     11.61352        -0.043311      0.012038      0.042897
      9.51092      0.83829      2.04608        -0.008200      0.029556      0.000806
     -0.06272      2.98574      1.64909         0.004978      0.001377     -0.017231
      0.18410     10.86212     11.39596         0.056433     -0.002478      0.016834
     -2.39685      6.12733     11.24848        -0.011626     -0.020102      0.003276
      0.22225      5.04743      7.20624        -0.018217      0.005197      0.000499
      2.55452      9.20733      7.26680         0.007963     -0.033463     -0.012176
      4.64319      2.64910      6.83685        -0.008590      0.003062      0.004536
      7.12145      8.49182     12.40352        -0.019524     -0.018960     -0.006907
      4.36607     10.63386      1.92106        -0.006127     -0.008410      0.012027
      2.51487      1.36352     12.13119        -0.019131      0.040298      0.009094
      9.50676      5.68309      2.52360         0.032867     -0.022573      0.012710
      6.83212      6.76445      7.00067        -0.032528     -0.005999      0.003023
      6.95143      1.05768      2.47474        -0.000573      0.048811      0.012098
     -2.18583      9.10230      7.25490         0.012357      0.014841      0.002031
      2.45088      6.54748     11.38762        -0.003707      0.014246      0.003103
      4.36225      5.49131      2.78808         0.002271     -0.003502     -0.012636
     11.68844      1.20299     12.25282        -0.014274     -0.014644     -0.011427
     -4.49573     10.62261      2.05931        -0.000228      0.014249      0.021071
      9.60942      2.64837      6.65091         0.007255      0.034340     -0.006280
     11.65857      3.21239     14.16319        -0.006412      0.003380     -0.005771
     -1.52434     10.98881      9.37418         0.000273     -0.005355     -0.033624
     -1.38382      4.97249      9.27943        -0.001525      0.009891     -0.009309
      3.42579      7.79274      9.45648         0.006374     -0.007047      0.028777
      5.36179      1.50877      4.76917        -0.003049     -0.009820     -0.029696
      4.83508      8.93400      0.15085         0.011182      0.011348      0.012848
      3.28925      0.21192      0.32946        -0.009452     -0.005956      0.038591
     10.34060      4.38920      4.95872         0.026117      0.012914      0.008428
      5.31213      6.91073      4.93236         0.001483     -0.011376     -0.003772
     -3.18527      7.58933      9.04533        -0.003656     -0.000522      0.011099
      1.78814      4.88501      9.19173         0.000140     -0.011638      0.024479
      3.76135      3.99933      4.68099         0.007589      0.001133     -0.019093
      3.74532     11.61918     13.90961         0.002463     -0.003185     -0.005721
     -4.78154      8.55808      0.06309        -0.017197      0.017738      0.039064
      8.65165      0.79800      4.53175         0.018286      0.032007     -0.025985
      2.04578     10.65775      9.20881        -0.019898      0.007455      0.020325
      2.25789      2.97845     14.05473        -0.010440     -0.004523     -0.059534
      8.21374      6.34212      4.69952        -0.004175     -0.018529     -0.000407
 -----------------------------------------------------------------------------------
    total drift:                                0.013849      0.331476     -0.139233


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03185106 eV

  energy  without entropy=    -1004.03185106  energy(sigma->0) =    -1004.03185106
 
 d Force = 0.4448208E-03[-0.284E-03, 0.117E-02]  d Energy = 0.4897163E-03-0.449E-04
 d Force =-0.2325012E+01[-0.232E+01,-0.233E+01]  d Ewald  =-0.2082652E+01-0.242E+00


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


    POTLOK:  cpu time      2.2486: real time      2.2544


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


 stress matrix after NEB project (eV)
      0.10672      0.02989      0.03437
      0.02933      0.07503      0.04755
      0.03480      0.04748      0.32449
  FORCES: max atom, RMS     0.105366    0.037895
  FORCE total and by dimension    0.395638    0.082849
  Stress total and by dimension    0.361899    0.324488


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


    WAVPRE:  cpu time      0.0175: real time      0.0178
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47045.41 KBytes
  max/ min on nodes  :       1798.12       1009.35

    ORTHCH:  cpu time      0.1840: real time      0.1847
    POTLOK:  cpu time      2.2903: real time      2.2971
    EDDIAG:  cpu time      0.5387: real time      0.5400
     LOOP+:  cpu time    393.1804: real time    394.1984


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.6962: real time      2.7033
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7031: real time      2.7103

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1698408E-02  (-0.4762316E-01)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599801 magnetization       0.0670020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.19690565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85446153
  PAW double counting   =     84697.34761521   -92131.73285916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76066104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03015264 eV

  energy without entropy =    -1004.03015264  energy(sigma->0) =    -1004.03015264


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




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


    TRIAL :  cpu time      3.1342: real time      3.1424
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1350: real time      3.1437

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2649994E-02  (-0.2649994E-02)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599801 magnetization       0.0670020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.19690565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85446153
  PAW double counting   =     84697.34761521   -92131.73285916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76331103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03280263 eV

  energy without entropy =    -1004.03280263  energy(sigma->0) =    -1004.03280263


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




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


    TRIAL :  cpu time      3.4595: real time      3.4686
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4606: real time      3.4700

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1343260E-03  (-0.1343260E-03)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599801 magnetization       0.0670020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.19690565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85446153
  PAW double counting   =     84697.34761521   -92131.73285916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76344536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03293696 eV

  energy without entropy =    -1004.03293696  energy(sigma->0) =    -1004.03293696


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




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


    TRIAL :  cpu time      3.3523: real time      3.3610
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3533: real time      3.3622

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.1109026E-04  (-0.1109081E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1599801 magnetization       0.0670020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.19690565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85446153
  PAW double counting   =     84697.34761521   -92131.73285916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76345645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03294805 eV

  energy without entropy =    -1004.03294805  energy(sigma->0) =    -1004.03294805


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




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


    TRIAL :  cpu time      3.3657: real time      3.3746
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      3.5232: real time      3.5326

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.1413311E-05  (-0.1414651E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1597175 magnetization       0.0668785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.19690565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85446153
  PAW double counting   =     84697.34761521   -92131.73285916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76345786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03294946 eV

  energy without entropy =    -1004.03294946  energy(sigma->0) =    -1004.03294946


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




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


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7660: real time      1.7705
    TRIAL :  cpu time      2.0032: real time      2.0087
    CORREC:  cpu time      3.2440: real time      3.2526
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.6325: real time      7.6526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1679704E-03  (-0.7723379E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1590670 magnetization       0.0668601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66431.27154306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91090103
  PAW double counting   =     84695.00549501   -92129.34539679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.79043416
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03278149 eV

  energy without entropy =    -1004.03278149  energy(sigma->0) =    -1004.03278149


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5211: real time      0.5226
    SETDIJ:  cpu time      1.8032: real time      1.8078
    TRIAL :  cpu time      2.0150: real time      2.0205
    CORREC:  cpu time      3.1808: real time      3.1891
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6793: real time      7.7000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9001684E-05  (-0.4175499E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1588199 magnetization       0.0668033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66431.12300924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90425494
  PAW double counting   =     84694.93728711   -92129.22034217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.98917761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03279049 eV

  energy without entropy =    -1004.03279049  energy(sigma->0) =    -1004.03279049


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




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


    POTLOK:  cpu time      0.4564: real time      0.4577
    SETDIJ:  cpu time      1.7543: real time      1.7587
    TRIAL :  cpu time      2.0226: real time      2.0281
    CORREC:  cpu time      3.1874: real time      3.1957
    CHARGE:  cpu time      0.1580: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5798: real time      7.6002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4179070E-04  (-0.1211221E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1584570 magnetization       0.0668564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.79562281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88228216
  PAW double counting   =     84695.67737438   -92130.02038511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23467737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03283228 eV

  energy without entropy =    -1004.03283228  energy(sigma->0) =    -1004.03283228


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.7845: real time      1.7891
    TRIAL :  cpu time      2.0104: real time      2.0159
    CORREC:  cpu time      3.1404: real time      3.1487
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5554: real time      7.5752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443553E-04  (-0.5411720E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1581789 magnetization       0.0669068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.69355786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87621413
  PAW double counting   =     84695.83844147   -92130.17857721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33356372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03284672 eV

  energy without entropy =    -1004.03284672  energy(sigma->0) =    -1004.03284672


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      1.7939: real time      1.7984
    TRIAL :  cpu time      2.0108: real time      2.0163
    CORREC:  cpu time      3.2297: real time      3.2383
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6513: real time      7.6717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4383764E-05  (-0.6848967E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1581950 magnetization       0.0669335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.66191398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87465747
  PAW double counting   =     84695.87239445   -92130.20314936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37303616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03285110 eV

  energy without entropy =    -1004.03285110  energy(sigma->0) =    -1004.03285110


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4726
    SETDIJ:  cpu time      1.7747: real time      1.7793
    TRIAL :  cpu time      2.0170: real time      2.0225
    CORREC:  cpu time      3.1481: real time      3.1564
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5710: real time      7.5910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6046481E-05  (-0.5766622E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1581681 magnetization       0.0668975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.71615216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87774338
  PAW double counting   =     84695.87981347   -92130.22302659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30943173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03285715 eV

  energy without entropy =    -1004.03285715  energy(sigma->0) =    -1004.03285715


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      1.7838: real time      1.7884
    TRIAL :  cpu time      2.0070: real time      2.0125
    CORREC:  cpu time      3.1604: real time      3.1687
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5687: real time      7.5891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7434006E-05  (-0.8683567E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1594594 magnetization       0.0667664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.71318895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87883257
  PAW double counting   =     84695.77661909   -92130.10576818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32755559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03286458 eV

  energy without entropy =    -1004.03286458  energy(sigma->0) =    -1004.03286458


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4761
    SETDIJ:  cpu time      1.7767: real time      1.7811
    TRIAL :  cpu time      2.0372: real time      2.0428
    CORREC:  cpu time      3.1472: real time      3.1559
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5954: real time      7.6161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7385534E-05  (-0.9977331E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1595450 magnetization       0.0668091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.82052379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88645564
  PAW double counting   =     84695.58086635   -92129.94845839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.18940825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03287197 eV

  energy without entropy =    -1004.03287197  energy(sigma->0) =    -1004.03287197


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.7536: real time      1.7581
    TRIAL :  cpu time      2.0128: real time      2.0184
    CORREC:  cpu time      3.2532: real time      3.2618
    CHARGE:  cpu time      0.1596: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.6379: real time      7.6584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8809482E-05  (-0.3966798E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596228 magnetization       0.0668747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.81910149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88607893
  PAW double counting   =     84695.61445420   -92129.98574492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.18676397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288078 eV

  energy without entropy =    -1004.03288078  energy(sigma->0) =    -1004.03288078


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5175: real time      0.5189
    SETDIJ:  cpu time      1.8219: real time      1.8266
    TRIAL :  cpu time      2.0185: real time      2.0240
    CORREC:  cpu time      3.2135: real time      3.2219
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7310: real time      7.7515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2713306E-05  (-0.1546767E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596360 magnetization       0.0668986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.80092854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88471929
  PAW double counting   =     84695.66436334   -92130.03477442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20445964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288349 eV

  energy without entropy =    -1004.03288349  energy(sigma->0) =    -1004.03288349


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4577
    SETDIJ:  cpu time      1.7802: real time      1.7846
    TRIAL :  cpu time      2.0080: real time      2.0134
    CORREC:  cpu time      3.2188: real time      3.2275
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6225: real time      7.6428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5537149E-06  (-0.4651571E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596422 magnetization       0.0668923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.78046878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88338301
  PAW double counting   =     84695.69989790   -92130.06614725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22774539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288404 eV

  energy without entropy =    -1004.03288404  energy(sigma->0) =    -1004.03288404


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4819
    SETDIJ:  cpu time      1.7644: real time      1.7689
    TRIAL :  cpu time      2.0153: real time      2.0207
    CORREC:  cpu time      3.2072: real time      3.2156
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6303: real time      7.6503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2071029E-06  (-0.2136982E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596388 magnetization       0.0668889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.77812272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88314263
  PAW double counting   =     84695.71499111   -92130.08136990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.22972143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288384 eV

  energy without entropy =    -1004.03288384  energy(sigma->0) =    -1004.03288384


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4598
    SETDIJ:  cpu time      1.7837: real time      1.7883
    TRIAL :  cpu time      2.0213: real time      2.0267
    CORREC:  cpu time      3.1779: real time      3.1862
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6007: real time      7.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3237656E-06  (-0.1438407E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596359 magnetization       0.0668870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.77509104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88291019
  PAW double counting   =     84695.72556134   -92130.09133736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23312312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288351 eV

  energy without entropy =    -1004.03288351  energy(sigma->0) =    -1004.03288351


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4759: real time      0.4770
    SETDIJ:  cpu time      1.7709: real time      1.7755
    TRIAL :  cpu time      1.9950: real time      2.0004
    CORREC:  cpu time      3.1660: real time      3.1742
    CHARGE:  cpu time      0.1581: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5667: real time      7.5872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2897723E-06  (-0.1129234E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596331 magnetization       0.0668856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.77290612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88273597
  PAW double counting   =     84695.73411721   -92130.09946882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23555793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288322 eV

  energy without entropy =    -1004.03288322  energy(sigma->0) =    -1004.03288322


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4610
    SETDIJ:  cpu time      1.7991: real time      1.8037
    TRIAL :  cpu time      2.0097: real time      2.0152
    CORREC:  cpu time      3.2075: real time      3.2159
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6360: real time      7.6561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2415036E-06  (-0.9397236E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596301 magnetization       0.0668845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.77114967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88259294
  PAW double counting   =     84695.74139362   -92130.10638870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23752766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288298 eV

  energy without entropy =    -1004.03288298  energy(sigma->0) =    -1004.03288298


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4816: real time      0.4829
    SETDIJ:  cpu time      1.7804: real time      1.7850
    TRIAL :  cpu time      1.9886: real time      1.9939
    CORREC:  cpu time      3.2169: real time      3.2253
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6268: real time      7.6469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1942681E-06  (-0.8007137E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596271 magnetization       0.0668836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.76967653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88247064
  PAW double counting   =     84695.74777712   -92130.11244971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23920079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288279 eV

  energy without entropy =    -1004.03288279  energy(sigma->0) =    -1004.03288279


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7834: real time      1.7880
    TRIAL :  cpu time      2.0054: real time      2.0108
    CORREC:  cpu time      3.2016: real time      3.2100
    CHARGE:  cpu time      0.1634: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.6131: real time      7.6332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1530134E-06  (-0.6897046E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596242 magnetization       0.0668830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.76841596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88236426
  PAW double counting   =     84695.75342085   -92130.11779258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24065568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288263 eV

  energy without entropy =    -1004.03288263  energy(sigma->0) =    -1004.03288263


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.7640: real time      1.7686
    TRIAL :  cpu time      1.9952: real time      2.0006
    CORREC:  cpu time      3.2028: real time      3.2113
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5928: real time      7.6133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1210719E-06  (-0.5989295E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596213 magnetization       0.0668827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.76733275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88227135
  PAW double counting   =     84695.75841407   -92130.12250616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24192549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288251 eV

  energy without entropy =    -1004.03288251  energy(sigma->0) =    -1004.03288251


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4680: real time      0.4693
    SETDIJ:  cpu time      1.8075: real time      1.8120
    TRIAL :  cpu time      2.0075: real time      2.0130
    CORREC:  cpu time      3.2015: real time      3.2102
    EDDIAG:  cpu time      0.5346: real time      0.5359
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      8.1812: real time      8.2032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9803625E-07  (-0.5240108E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596186 magnetization       0.0668825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.91052590
  Ewald energy   TEWEN  =     -3204.72917102
  -Hartree energ DENC   =    -66430.76640765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88219029
  PAW double counting   =     84695.76284457   -92130.12668171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24302440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03288242 eV

  energy without entropy =    -1004.03288242  energy(sigma->0) =    -1004.03288242


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


  average scaling for gradient   0.3983


 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 -87.1291       2 -54.9191       3 -51.8391       4 -55.1575       5 -55.0845
       6 -51.3854       7 -50.6289       8 -52.0748       9 -50.3946      10-103.8969
      11-105.1583      12-103.9399      13-104.8637      14-105.4141      15-103.9360
      16-105.2467      17-106.2832      18-105.7593      19-105.6342      20-105.4786
      21-105.5382      22-104.8343      23-105.5324      24 -85.5194      25 -85.5283
      26 -86.2663      27 -85.4472      28 -85.3689      29 -85.6744      30 -85.2576
      31 -83.8289      32 -87.2049      33 -85.5675      34 -84.4428      35 -85.3409
      36 -85.5886      37 -86.3248      38-126.0791      39-124.4203      40-125.7628
      41-126.6595      42-127.7250      43-125.5843      44-125.4870      45-125.0355
      46-122.4727      47-123.3716      48-127.2550      49-125.3367      50-125.7132
      51-125.5980      52-125.3660      53-124.9084      54-124.2671      55-123.0767
      56-123.3411      57-122.9732      58-125.4847      59-126.4717      60-126.9923
      61-125.4932      62-125.4443      63-125.3780      64-124.2855      65-125.4099
      66-124.9998      67-125.1702      68-125.5240      69-122.5438      70-125.4880
      71-127.5887      72-122.7949      73-126.2715      74-123.6642      75-123.5655
      76-125.3215      77-127.6251      78-126.8293      79-126.7674      80-122.9065
      81-127.0006      82-124.3425      83-122.5818      84-125.9544      85-123.6369
      86-125.5678      87-125.8607      88-125.3938      89-125.6007      90-124.0379
      91-125.5176      92-123.7434      93-123.5519      94-126.8629      95-127.0338
      96-125.4721      97-125.4018      98-124.0395      99-124.9123     100-126.0323
     101-125.3136     102-126.8588     103-126.8162     104-127.1531     105-122.3710
     106-123.8747     107-125.6770     108-124.6935     109-123.2741
 
 
 
 E-fermi :   0.4831     XC(G=0):  -6.6537     alpha+bet : -6.1431

 Fermi energy:         0.4830605956

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1176      1.00000
      2    -141.0407      1.00000
      3    -140.8765      1.00000
      4    -138.0086      1.00000
      5    -137.7628      1.00000
      6    -137.3177      1.00000
      7    -136.5554      1.00000
      8    -136.3241      1.00000
      9    -114.5315      1.00000
     10    -107.1102      1.00000
     11    -106.5834      1.00000
     12    -106.4566      1.00000
     13    -106.3590      1.00000
     14    -106.3573      1.00000
     15    -106.3043      1.00000
     16    -106.2380      1.00000
     17    -106.0692      1.00000
     18    -105.9808      1.00000
     19    -105.6876      1.00000
     20    -105.6563      1.00000
     21    -104.7661      1.00000
     22    -104.7595      1.00000
     23    -104.7200      1.00000
     24     -95.3629      1.00000
     25     -95.3355      1.00000
     26     -95.3172      1.00000
     27     -95.2780      1.00000
     28     -95.2649      1.00000
     29     -95.2358      1.00000
     30     -95.1257      1.00000
     31     -95.0887      1.00000
     32     -95.0759      1.00000
     33     -92.3016      1.00000
     34     -92.1927      1.00000
     35     -92.1779      1.00000
     36     -92.0580      1.00000
     37     -91.9436      1.00000
     38     -91.9275      1.00000
     39     -91.5656      1.00000
     40     -91.5245      1.00000
     41     -91.5074      1.00000
     42     -90.7974      1.00000
     43     -90.7711      1.00000
     44     -90.7411      1.00000
     45     -90.5513      1.00000
     46     -90.5367      1.00000
     47     -90.5267      1.00000
     48     -70.4877      1.00000
     49     -70.4481      1.00000
     50     -70.3447      1.00000
     51     -66.8763      1.00000
     52     -66.8332      1.00000
     53     -66.8041      1.00000
     54     -66.3361      1.00000
     55     -66.3216      1.00000
     56     -66.2781      1.00000
     57     -66.2185      1.00000
     58     -66.1892      1.00000
     59     -66.1483      1.00000
     60     -66.1227      1.00000
     61     -66.1085      1.00000
     62     -66.1052      1.00000
     63     -66.1038      1.00000
     64     -66.0789      1.00000
     65     -66.0411      1.00000
     66     -66.0361      1.00000
     67     -66.0323      1.00000
     68     -65.9881      1.00000
     69     -65.9830      1.00000
     70     -65.9793      1.00000
     71     -65.9321      1.00000
     72     -65.8478      1.00000
     73     -65.7962      1.00000
     74     -65.7487      1.00000
     75     -65.7457      1.00000
     76     -65.7231      1.00000
     77     -65.6556      1.00000
     78     -65.4369      1.00000
     79     -65.4231      1.00000
     80     -65.4184      1.00000
     81     -65.3933      1.00000
     82     -65.3914      1.00000
     83     -65.3379      1.00000
     84     -64.5437      1.00000
     85     -64.5347      1.00000
     86     -64.4984      1.00000
     87     -64.4850      1.00000
     88     -64.4827      1.00000
     89     -64.4533      1.00000
     90     -64.4413      1.00000
     91     -64.4375      1.00000
     92     -64.4089      1.00000
     93     -26.5475      1.00000
     94     -25.9378      1.00000
     95     -25.7033      1.00000
     96     -25.2492      1.00000
     97     -25.1538      1.00000
     98     -25.0345      1.00000
     99     -24.9908      1.00000
    100     -24.8788      1.00000
    101     -24.8058      1.00000
    102     -24.7214      1.00000
    103     -24.5969      1.00000
    104     -24.4568      1.00000
    105     -24.3753      1.00000
    106     -24.2196      1.00000
    107     -23.8283      1.00000
    108     -23.7799      1.00000
    109     -23.7303      1.00000
    110     -23.3876      1.00000
    111     -23.2414      1.00000
    112     -23.2028      1.00000
    113     -23.1977      1.00000
    114     -23.1301      1.00000
    115     -23.0379      1.00000
    116     -23.0270      1.00000
    117     -22.9971      1.00000
    118     -22.9940      1.00000
    119     -22.8536      1.00000
    120     -22.8230      1.00000
    121     -22.7092      1.00000
    122     -22.6575      1.00000
    123     -22.5255      1.00000
    124     -22.4006      1.00000
    125     -22.3230      1.00000
    126     -22.3186      1.00000
    127     -22.2483      1.00000
    128     -22.2312      1.00000
    129     -22.1746      1.00000
    130     -22.1606      1.00000
    131     -22.1320      1.00000
    132     -22.1251      1.00000
    133     -22.0732      1.00000
    134     -22.0386      1.00000
    135     -22.0030      1.00000
    136     -21.9641      1.00000
    137     -21.9398      1.00000
    138     -21.9012      1.00000
    139     -21.7911      1.00000
    140     -21.7397      1.00000
    141     -21.4747      1.00000
    142     -21.3264      1.00000
    143     -21.1715      1.00000
    144     -21.1173      1.00000
    145     -20.8695      1.00000
    146     -20.8171      1.00000
    147     -20.7671      1.00000
    148     -20.6914      1.00000
    149     -20.6712      1.00000
    150     -20.3636      1.00000
    151     -20.1081      1.00000
    152     -20.0521      1.00000
    153     -19.9476      1.00000
    154     -19.9118      1.00000
    155     -19.8028      1.00000
    156     -19.7106      1.00000
    157     -19.5423      1.00000
    158     -19.3108      1.00000
    159     -19.2885      1.00000
    160     -19.0147      1.00000
    161     -18.9824      1.00000
    162     -18.8381      1.00000
    163     -18.7487      1.00000
    164     -18.5036      1.00000
    165     -15.0451      1.00000
    166     -14.4086      1.00000
    167     -14.0105      1.00000
    168     -13.8090      1.00000
    169     -13.3544      1.00000
    170     -12.8505      1.00000
    171     -12.7995      1.00000
    172     -12.6311      1.00000
    173     -12.4882      1.00000
    174     -12.4082      1.00000
    175     -12.1175      1.00000
    176     -11.9489      1.00000
    177     -11.5863      1.00000
    178     -11.5009      1.00000
    179     -11.3576      1.00000
    180     -11.2945      1.00000
    181     -10.9615      1.00000
    182     -10.8393      1.00000
    183     -10.6898      1.00000
    184     -10.6397      1.00000
    185     -10.5328      1.00000
    186     -10.4471      1.00000
    187     -10.4320      1.00000
    188     -10.3115      1.00000
    189     -10.1727      1.00000
    190     -10.1193      1.00000
    191      -9.9963      1.00000
    192      -9.8902      1.00000
    193      -9.8113      1.00000
    194      -9.7375      1.00000
    195      -9.6184      1.00000
    196      -9.5784      1.00000
    197      -9.4322      1.00000
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    519       9.7365      0.00000
    520       9.8052      0.00000
 Fermi energy:         0.4830605956

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1165      1.00000
      2    -141.0407      1.00000
      3    -140.8766      1.00000
      4    -138.0086      1.00000
      5    -137.7628      1.00000
      6    -137.3177      1.00000
      7    -136.5554      1.00000
      8    -136.3241      1.00000
      9    -114.4296      1.00000
     10    -107.1102      1.00000
     11    -106.5834      1.00000
     12    -106.4566      1.00000
     13    -106.3590      1.00000
     14    -106.3573      1.00000
     15    -106.3043      1.00000
     16    -106.2380      1.00000
     17    -106.0692      1.00000
     18    -105.9808      1.00000
     19    -105.6876      1.00000
     20    -105.6562      1.00000
     21    -104.7661      1.00000
     22    -104.7595      1.00000
     23    -104.7200      1.00000
     24     -95.3618      1.00000
     25     -95.3340      1.00000
     26     -95.3165      1.00000
     27     -95.2780      1.00000
     28     -95.2649      1.00000
     29     -95.2358      1.00000
     30     -95.1258      1.00000
     31     -95.0889      1.00000
     32     -95.0759      1.00000
     33     -92.3016      1.00000
     34     -92.1927      1.00000
     35     -92.1779      1.00000
     36     -92.0580      1.00000
     37     -91.9436      1.00000
     38     -91.9275      1.00000
     39     -91.5656      1.00000
     40     -91.5246      1.00000
     41     -91.5074      1.00000
     42     -90.7974      1.00000
     43     -90.7711      1.00000
     44     -90.7411      1.00000
     45     -90.5513      1.00000
     46     -90.5366      1.00000
     47     -90.5267      1.00000
     48     -70.3547      1.00000
     49     -70.3294      1.00000
     50     -70.2627      1.00000
     51     -66.8764      1.00000
     52     -66.8333      1.00000
     53     -66.8039      1.00000
     54     -66.3361      1.00000
     55     -66.3216      1.00000
     56     -66.2781      1.00000
     57     -66.2185      1.00000
     58     -66.1892      1.00000
     59     -66.1483      1.00000
     60     -66.1228      1.00000
     61     -66.1085      1.00000
     62     -66.1053      1.00000
     63     -66.1038      1.00000
     64     -66.0789      1.00000
     65     -66.0411      1.00000
     66     -66.0361      1.00000
     67     -66.0323      1.00000
     68     -65.9881      1.00000
     69     -65.9830      1.00000
     70     -65.9793      1.00000
     71     -65.9321      1.00000
     72     -65.8478      1.00000
     73     -65.7962      1.00000
     74     -65.7487      1.00000
     75     -65.7457      1.00000
     76     -65.7231      1.00000
     77     -65.6556      1.00000
     78     -65.4369      1.00000
     79     -65.4231      1.00000
     80     -65.4184      1.00000
     81     -65.3928      1.00000
     82     -65.3914      1.00000
     83     -65.3381      1.00000
     84     -64.5436      1.00000
     85     -64.5347      1.00000
     86     -64.4984      1.00000
     87     -64.4850      1.00000
     88     -64.4827      1.00000
     89     -64.4533      1.00000
     90     -64.4413      1.00000
     91     -64.4375      1.00000
     92     -64.4087      1.00000
     93     -26.5338      1.00000
     94     -25.9378      1.00000
     95     -25.7017      1.00000
     96     -25.2344      1.00000
     97     -25.1483      1.00000
     98     -25.0321      1.00000
     99     -24.9787      1.00000
    100     -24.8786      1.00000
    101     -24.8014      1.00000
    102     -24.7209      1.00000
    103     -24.5949      1.00000
    104     -24.4334      1.00000
    105     -24.3703      1.00000
    106     -24.2194      1.00000
    107     -23.8167      1.00000
    108     -23.7745      1.00000
    109     -23.7237      1.00000
    110     -23.3750      1.00000
    111     -23.2409      1.00000
    112     -23.2001      1.00000
    113     -23.1924      1.00000
    114     -23.1161      1.00000
    115     -23.0366      1.00000
    116     -23.0212      1.00000
    117     -22.9966      1.00000
    118     -22.9867      1.00000
    119     -22.8464      1.00000
    120     -22.8221      1.00000
    121     -22.7087      1.00000
    122     -22.6554      1.00000
    123     -22.5154      1.00000
    124     -22.3953      1.00000
    125     -22.3186      1.00000
    126     -22.3158      1.00000
    127     -22.2442      1.00000
    128     -22.2275      1.00000
    129     -22.1715      1.00000
    130     -22.1590      1.00000
    131     -22.1300      1.00000
    132     -22.1231      1.00000
    133     -22.0708      1.00000
    134     -22.0385      1.00000
    135     -22.0016      1.00000
    136     -21.9639      1.00000
    137     -21.9389      1.00000
    138     -21.9011      1.00000
    139     -21.7911      1.00000
    140     -21.7396      1.00000
    141     -21.4744      1.00000
    142     -21.3263      1.00000
    143     -21.1642      1.00000
    144     -21.0640      1.00000
    145     -20.8695      1.00000
    146     -20.8170      1.00000
    147     -20.7671      1.00000
    148     -20.6913      1.00000
    149     -20.6709      1.00000
    150     -20.3636      1.00000
    151     -20.0770      1.00000
    152     -20.0338      1.00000
    153     -19.9475      1.00000
    154     -19.9118      1.00000
    155     -19.8028      1.00000
    156     -19.7094      1.00000
    157     -19.5423      1.00000
    158     -19.3037      1.00000
    159     -19.2885      1.00000
    160     -19.0133      1.00000
    161     -18.9822      1.00000
    162     -18.8378      1.00000
    163     -18.7480      1.00000
    164     -18.5036      1.00000
    165     -15.0376      1.00000
    166     -14.4085      1.00000
    167     -14.0055      1.00000
    168     -13.8037      1.00000
    169     -13.3485      1.00000
    170     -12.8499      1.00000
    171     -12.7920      1.00000
    172     -12.6260      1.00000
    173     -12.4848      1.00000
    174     -12.4058      1.00000
    175     -12.1156      1.00000
    176     -11.9414      1.00000
    177     -11.5824      1.00000
    178     -11.4991      1.00000
    179     -11.3512      1.00000
    180     -11.2912      1.00000
    181     -10.9590      1.00000
    182     -10.8382      1.00000
    183     -10.6877      1.00000
    184     -10.6350      1.00000
    185     -10.5296      1.00000
    186     -10.4449      1.00000
    187     -10.4302      1.00000
    188     -10.3055      1.00000
    189     -10.1691      1.00000
    190     -10.1185      1.00000
    191      -9.9946      1.00000
    192      -9.8875      1.00000
    193      -9.8097      1.00000
    194      -9.7350      1.00000
    195      -9.6163      1.00000
    196      -9.5767      1.00000
    197      -9.4296      1.00000
    198      -9.3268      1.00000
    199      -9.2917      1.00000
    200      -9.1730      1.00000
    201      -9.1203      1.00000
    202      -9.0489      1.00000
    203      -8.9929      1.00000
    204      -8.9432      1.00000
    205      -8.9064      1.00000
    206      -8.8816      1.00000
    207      -8.8308      1.00000
    208      -8.7722      1.00000
    209      -8.7655      1.00000
    210      -8.6576      1.00000
    211      -8.6314      1.00000
    212      -8.5873      1.00000
    213      -8.4991      1.00000
    214      -8.4693      1.00000
    215      -8.4561      1.00000
    216      -8.2534      1.00000
    217      -8.1965      1.00000
    218      -8.0444      1.00000
    219      -7.9689      1.00000
    220      -7.9523      1.00000
    221      -7.8783      1.00000
    222      -7.8440      1.00000
    223      -7.7498      1.00000
    224      -7.6809      1.00000
    225      -7.6222      1.00000
    226      -7.5916      1.00000
    227      -7.5687      1.00000
    228      -7.5270      1.00000
    229      -7.4897      1.00000
    230      -7.4337      1.00000
    231      -7.3929      1.00000
    232      -7.3684      1.00000
    233      -7.3483      1.00000
    234      -7.2763      1.00000
    235      -7.1150      1.00000
    236      -6.9744      1.00000
    237      -6.9105      1.00000
    238      -6.8547      1.00000
    239      -6.8028      1.00000
    240      -6.7646      1.00000
    241      -6.7192      1.00000
    242      -6.6804      1.00000
    243      -6.6674      1.00000
    244      -6.6018      1.00000
    245      -6.5898      1.00000
    246      -6.5258      1.00000
    247      -6.5174      1.00000
    248      -6.4432      1.00000
    249      -6.4007      1.00000
    250      -6.3629      1.00000
    251      -6.3561      1.00000
    252      -6.3150      1.00000
    253      -6.2681      1.00000
    254      -6.2408      1.00000
    255      -6.2047      1.00000
    256      -6.1892      1.00000
    257      -6.1650      1.00000
    258      -6.1096      1.00000
    259      -6.0971      1.00000
    260      -6.0802      1.00000
    261      -6.0419      1.00000
    262      -6.0191      1.00000
    263      -6.0077      1.00000
    264      -5.9841      1.00000
    265      -5.9294      1.00000
    266      -5.9012      1.00000
    267      -5.8870      1.00000
    268      -5.8589      1.00000
    269      -5.8542      1.00000
    270      -5.8219      1.00000
    271      -5.7953      1.00000
    272      -5.7701      1.00000
    273      -5.7681      1.00000
    274      -5.7194      1.00000
    275      -5.6862      1.00000
    276      -5.6311      1.00000
    277      -5.6043      1.00000
    278      -5.5898      1.00000
    279      -5.5825      1.00000
    280      -5.5607      1.00000
    281      -5.5291      1.00000
    282      -5.5111      1.00000
    283      -5.5002      1.00000
    284      -5.4533      1.00000
    285      -5.4212      1.00000
    286      -5.3853      1.00000
    287      -5.3664      1.00000
    288      -5.3623      1.00000
    289      -5.3368      1.00000
    290      -5.3169      1.00000
    291      -5.2940      1.00000
    292      -5.2818      1.00000
    293      -5.2563      1.00000
    294      -5.2458      1.00000
    295      -5.2199      1.00000
    296      -5.1896      1.00000
    297      -5.1039      1.00000
    298      -5.0358      1.00000
    299      -5.0311      1.00000
    300      -4.9965      1.00000
    301      -4.9527      1.00000
    302      -4.8613      1.00000
    303      -4.8027      1.00000
    304      -4.7553      1.00000
    305      -4.7448      1.00000
    306      -4.6964      1.00000
    307      -4.6625      1.00000
    308      -4.5849      1.00000
    309      -4.5576      1.00000
    310      -4.5166      1.00000
    311      -4.4961      1.00000
    312      -4.4505      1.00000
    313      -4.4352      1.00000
    314      -4.4241      1.00000
    315      -4.3808      1.00000
    316      -4.3627      1.00000
    317      -4.3550      1.00000
    318      -4.3430      1.00000
    319      -4.3061      1.00000
    320      -4.2511      1.00000
    321      -4.2025      1.00000
    322      -4.1809      1.00000
    323      -4.1504      1.00000
    324      -4.1222      1.00000
    325      -4.0890      1.00000
    326      -4.0589      1.00000
    327      -4.0464      1.00000
    328      -3.9889      1.00000
    329      -3.9586      1.00000
    330      -3.9271      1.00000
    331      -3.9212      1.00000
    332      -3.9104      1.00000
    333      -3.8960      1.00000
    334      -3.8698      1.00000
    335      -3.8421      1.00000
    336      -3.8340      1.00000
    337      -3.8070      1.00000
    338      -3.7915      1.00000
    339      -3.7329      1.00000
    340      -3.7188      1.00000
    341      -3.6943      1.00000
    342      -3.6588      1.00000
    343      -3.6229      1.00000
    344      -3.6028      1.00000
    345      -3.5378      1.00000
    346      -3.4899      1.00000
    347      -3.4466      1.00000
    348      -3.3952      1.00000
    349      -3.3327      1.00000
    350      -3.2359      1.00000
    351      -3.1917      1.00000
    352      -3.1675      1.00000
    353      -3.1570      1.00000
    354      -3.1016      1.00000
    355      -3.0796      1.00000
    356      -3.0495      1.00000
    357      -3.0160      1.00000
    358      -2.9457      1.00000
    359      -2.8786      1.00000
    360      -2.8652      1.00000
    361      -2.7881      1.00000
    362      -2.7597      1.00000
    363      -2.7028      1.00000
    364      -2.5814      1.00000
    365      -2.5675      1.00000
    366      -2.5435      1.00000
    367      -2.4918      1.00000
    368      -2.4695      1.00000
    369      -2.4228      1.00000
    370      -2.3872      1.00000
    371      -2.2223      1.00000
    372      -2.1847      1.00000
    373      -2.1493      1.00000
    374      -1.9919      1.00000
    375      -1.8676      1.00000
    376      -1.7942      1.00000
    377      -1.6960      1.00000
    378      -1.5014      1.00000
    379      -1.3977      1.00000
    380      -1.1425      1.00000
    381      -0.8902      1.00000
    382      -0.8747      1.00000
    383      -0.8462      1.00000
    384      -0.6541      1.00000
    385      -0.4694      1.00000
    386       1.7063      0.00000
    387       3.3955      0.00000
    388       4.0157      0.00000
    389       4.2064      0.00000
    390       4.3020      0.00000
    391       4.5486      0.00000
    392       4.7083      0.00000
    393       4.7743      0.00000
    394       4.9522      0.00000
    395       5.1018      0.00000
    396       5.1714      0.00000
    397       5.2969      0.00000
    398       5.3053      0.00000
    399       5.3727      0.00000
    400       5.4118      0.00000
    401       5.4777      0.00000
    402       5.5514      0.00000
    403       5.5747      0.00000
    404       5.6608      0.00000
    405       5.6782      0.00000
    406       5.7077      0.00000
    407       5.7640      0.00000
    408       5.8534      0.00000
    409       5.9247      0.00000
    410       5.9635      0.00000
    411       6.0457      0.00000
    412       6.0759      0.00000
    413       6.1290      0.00000
    414       6.1342      0.00000
    415       6.1489      0.00000
    416       6.1872      0.00000
    417       6.2042      0.00000
    418       6.3003      0.00000
    419       6.3817      0.00000
    420       6.4191      0.00000
    421       6.4468      0.00000
    422       6.4907      0.00000
    423       6.5405      0.00000
    424       6.5731      0.00000
    425       6.5810      0.00000
    426       6.6677      0.00000
    427       6.7603      0.00000
    428       6.8139      0.00000
    429       6.8711      0.00000
    430       6.9093      0.00000
    431       6.9148      0.00000
    432       6.9655      0.00000
    433       6.9782      0.00000
    434       7.0306      0.00000
    435       7.0604      0.00000
    436       7.1157      0.00000
    437       7.1229      0.00000
    438       7.1375      0.00000
    439       7.1999      0.00000
    440       7.2462      0.00000
    441       7.2814      0.00000
    442       7.2984      0.00000
    443       7.3257      0.00000
    444       7.3780      0.00000
    445       7.4165      0.00000
    446       7.4353      0.00000
    447       7.4676      0.00000
    448       7.4890      0.00000
    449       7.5059      0.00000
    450       7.5500      0.00000
    451       7.5572      0.00000
    452       7.6020      0.00000
    453       7.6079      0.00000
    454       7.6481      0.00000
    455       7.6693      0.00000
    456       7.7099      0.00000
    457       7.7362      0.00000
    458       7.7601      0.00000
    459       7.7993      0.00000
    460       7.8092      0.00000
    461       7.8479      0.00000
    462       7.8564      0.00000
    463       7.8870      0.00000
    464       7.9363      0.00000
    465       7.9431      0.00000
    466       7.9806      0.00000
    467       8.0095      0.00000
    468       8.0619      0.00000
    469       8.0865      0.00000
    470       8.0988      0.00000
    471       8.1151      0.00000
    472       8.1585      0.00000
    473       8.1948      0.00000
    474       8.2021      0.00000
    475       8.2102      0.00000
    476       8.2488      0.00000
    477       8.2743      0.00000
    478       8.3323      0.00000
    479       8.3466      0.00000
    480       8.3921      0.00000
    481       8.4255      0.00000
    482       8.4669      0.00000
    483       8.4837      0.00000
    484       8.5014      0.00000
    485       8.5462      0.00000
    486       8.5598      0.00000
    487       8.6675      0.00000
    488       8.6754      0.00000
    489       8.6968      0.00000
    490       8.7194      0.00000
    491       8.7883      0.00000
    492       8.8009      0.00000
    493       8.8149      0.00000
    494       8.8598      0.00000
    495       8.8978      0.00000
    496       8.9127      0.00000
    497       8.9777      0.00000
    498       8.9996      0.00000
    499       9.0248      0.00000
    500       9.0647      0.00000
    501       9.0973      0.00000
    502       9.1317      0.00000
    503       9.1779      0.00000
    504       9.1851      0.00000
    505       9.2173      0.00000
    506       9.2549      0.00000
    507       9.3003      0.00000
    508       9.3376      0.00000
    509       9.3881      0.00000
    510       9.4243      0.00000
    511       9.4375      0.00000
    512       9.5036      0.00000
    513       9.5105      0.00000
    514       9.5772      0.00000
    515       9.6009      0.00000
    516       9.6426      0.00000
    517       9.6697      0.00000
    518       9.6909      0.00000
    519       9.7500      0.00000
    520       9.8162      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
-79.891  16.174 -16.366   0.023   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.023   0.001   0.000 -73.654  -0.005  -0.029 -64.210  -0.002
  0.042   0.002   0.000  -0.005 -73.591   0.003  -0.002 -64.155
 -0.052   0.000  -0.002  -0.029   0.003 -73.629  -0.027  -0.002
  0.019   0.002   0.003 -64.210  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.155  -0.002  -0.000 -55.983
 -0.045  -0.002  -0.004  -0.027  -0.002 -64.186  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.019   0.004   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.811
  0.002   0.021  -0.040   0.004   0.029   8.319   0.011   0.036
 -0.036  -0.004  -0.014  -0.035   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.005   0.025   0.010   0.004   0.024   0.011
  0.031  -0.005   0.007  -0.010   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.036  -0.013  -0.001
  0.003  -0.003   0.069   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.001
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.004  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.010   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.014
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.035   0.064  -0.075   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.005  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.035  -0.004   0.027 -73.561  -0.004  -0.013 -64.138   0.002
  0.064  -0.009   0.043  -0.004 -73.526   0.006   0.002 -64.102
 -0.075   0.011  -0.048  -0.013   0.006 -73.554  -0.017  -0.005
  0.031  -0.005   0.015 -64.138   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.102  -0.005   0.005 -55.937
 -0.067   0.011  -0.027  -0.017  -0.005 -64.124  -0.019  -0.011
  0.024  -0.003  -0.026   8.383  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.017
  0.020   0.003  -0.007  -0.008   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.019   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.029  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.007  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.029  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.155   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.012   0.060
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.211  -0.000   0.031   0.057   0.001  -0.033  -0.062  -0.001   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.274
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.031  -0.002   2.339   0.329  -0.408  -0.375  -0.352   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.011
  0.001   0.057  -0.002   0.329   2.624  -0.578  -0.352  -0.680   0.619   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.578   2.836   0.438   0.619  -0.908  -0.011  -0.016   0.026   0.060  -0.015   0.043   0.082
 -0.001  -0.033   0.001  -0.375  -0.352   0.438   0.419   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.680   0.619   0.377   0.743  -0.662  -0.010  -0.020   0.017   0.003  -0.030  -0.059   0.050
  0.002  -0.001  -0.003   0.438   0.619  -0.908  -0.469  -0.662   0.990   0.012   0.017  -0.026  -0.065   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.003  -0.065  -0.001  -0.000   0.002   1.960   0.026   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.015  -0.051  -0.030   0.017   0.001   0.001  -0.001   0.026   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.274  -0.001  -0.011  -0.045   0.082   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.110   0.000  -0.003   0.007  -0.060   0.002  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.492  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.199   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.317   0.199   0.289  -0.346  -0.005  -0.008   0.010   0.091  -0.042   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.199   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.199   0.289  -0.346  -0.219  -0.319   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.042  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.043
  0.000   0.070  -0.001  -0.013   0.035  -0.092   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.3094: real time      0.3104
    STRESS:  cpu time      2.9874: real time      2.9951
    FORCOR:  cpu time      0.4200: real time      0.4211
    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   999.91053   999.91053   999.91053
  Ewald    2333.98267   -96.55444 -5442.50299  -155.55997   580.29296 -1674.19651
  Hartree 25119.65519 23012.52095 18298.58947  -209.08324   547.06470 -1625.02418
  E(xc)   -4579.31155 -4579.35750 -4578.24277    -0.55354     0.34874    -0.32737
  Local  -42844.29292-38310.36128-28249.83427   366.37843 -1127.82835  3295.43983
  n-local   444.31085   431.37329   421.16115     8.50931    -5.25402     3.71683
  augment  3755.58277  3756.50028  3758.25631    -0.74888    -0.44576     1.26864
  Kinetic 14770.24752 14786.06703 14792.93567    -8.89062     5.89471    -0.82378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08506     0.09886     0.27310     0.05149     0.07297     0.05345
  in kB       0.05953     0.06919     0.19113     0.03604     0.05107     0.03741
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.24
      direct lattice vectors                 reciprocal lattice vectors
    13.685038571  0.207498420  0.076984799     0.072449417  0.041122938 -0.000078059
    -6.662904240 11.738319346 -0.119827799    -0.001284587  0.084468871  0.000681507
     0.079251691 -0.112801342 14.130458092    -0.000405608  0.000492261  0.070775319

  length of vectors
    13.686828082 13.498029215 14.131130558     0.083306783  0.084481387  0.070778193


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.234E+03 0.114E+03   0.309E+03 -.236E+03 -.117E+03   -.129E+01 0.202E+01 0.285E+01
   -.113E+02 0.402E+03 0.304E+03   0.444E+01 -.402E+03 -.303E+03   0.689E+01 -.381E+00 -.113E+01
   -.629E+02 -.241E+03 -.182E+03   0.623E+02 0.252E+03 0.185E+03   0.603E+00 -.116E+02 -.204E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.202E+01 -.375E+01 -.874E+00
   0.170E+03 0.217E+03 -.175E+03   -.166E+03 -.219E+03 0.171E+03   -.356E+01 0.139E+01 0.366E+01
   0.929E+02 -.571E+03 -.343E+03   -.954E+02 0.576E+03 0.345E+03   0.246E+01 -.461E+01 -.207E+01
   -.254E+03 -.134E+03 0.207E+03   0.256E+03 0.136E+03 -.208E+03   -.219E+01 -.178E+01 0.165E+01
   0.527E+01 0.335E+03 0.282E+03   -.154E+02 -.327E+03 -.273E+03   0.101E+02 -.814E+01 -.899E+01
   0.541E+02 0.302E+03 0.186E+03   -.536E+02 -.301E+03 -.184E+03   -.539E+00 -.145E+01 -.230E+01
   -.139E+03 -.234E+03 0.143E+03   0.137E+03 0.227E+03 -.144E+03   0.179E+01 0.633E+01 0.143E+01
   0.289E+02 0.285E+03 0.135E+03   -.168E+02 -.287E+03 -.137E+03   -.120E+02 0.206E+01 0.163E+01
   -.201E+03 -.412E+02 -.251E+03   0.209E+03 0.344E+02 0.248E+03   -.789E+01 0.678E+01 0.204E+01
   0.927E+00 -.286E+03 -.159E+03   -.618E+01 0.282E+03 0.159E+03   0.524E+01 0.396E+01 -.195E+00
   0.215E+03 -.532E+02 0.273E+03   -.216E+03 0.553E+02 -.265E+03   0.120E+01 -.206E+01 -.835E+01
   -.229E+03 -.135E+03 0.171E+03   0.228E+03 0.135E+03 -.178E+03   0.121E+01 -.176E+00 0.683E+01
   0.278E+02 0.248E+03 0.240E+03   -.239E+02 -.253E+03 -.241E+03   -.392E+01 0.537E+01 0.182E+01
   -.311E+03 0.259E+03 -.244E+03   0.311E+03 -.262E+03 0.249E+03   -.251E+00 0.208E+01 -.562E+01
   -.272E+03 0.823E+02 -.227E+03   0.272E+03 -.864E+02 0.219E+03   0.187E+00 0.412E+01 0.775E+01
   0.375E+03 -.255E+03 0.382E+03   -.373E+03 0.258E+03 -.371E+03   -.131E+01 -.349E+01 -.107E+02
   0.342E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.279E+01 0.746E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.894E+01 -.806E+00 -.201E+01
   0.436E+03 0.211E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.602E+01 -.632E+01 -.587E+01
   0.881E+02 -.273E+03 -.305E+03   -.872E+02 0.271E+03 0.293E+03   -.884E+00 0.270E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.115E+03   0.143E+01 -.964E+00 -.568E+01
   0.979E+02 0.477E+02 -.929E+02   -.952E+02 -.520E+02 0.898E+02   -.291E+01 0.450E+01 0.332E+01
   -.546E+02 -.120E+03 -.780E+02   0.590E+02 0.122E+03 0.745E+02   -.454E+01 -.170E+01 0.363E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.395E+01 -.291E+01 -.319E+01
   0.845E+02 -.793E+02 0.981E+02   -.851E+02 0.793E+02 -.104E+03   0.563E+00 -.939E-01 0.647E+01
   -.159E+03 0.817E+02 -.134E+03   0.160E+03 -.810E+02 0.140E+03   -.457E+00 -.728E+00 -.630E+01
   -.717E+02 0.133E+03 -.106E+03   0.676E+02 -.132E+03 0.101E+03   0.422E+01 -.123E+01 0.568E+01
   -.668E+02 0.789E+02 -.116E+03   0.660E+02 -.795E+02 0.115E+03   0.829E+00 0.642E+00 0.125E+01
   0.408E+01 0.179E+03 0.110E+03   -.347E+01 -.180E+03 -.105E+03   -.661E+00 0.643E+00 -.527E+01
   -.148E+03 -.118E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.278E+01 -.476E+01 -.154E+01
   -.128E+03 -.443E+02 0.808E+02   0.129E+03 0.419E+02 -.803E+02   -.101E+01 0.252E+01 -.468E+00
   0.141E+03 0.125E+02 -.998E+02   -.135E+03 -.176E+02 0.982E+02   -.603E+01 0.541E+01 0.167E+01
   0.490E+02 -.859E+02 0.890E+02   -.471E+02 0.856E+02 -.952E+02   -.205E+01 0.305E+00 0.653E+01
   0.814E+02 0.996E+02 -.602E+02   -.797E+02 -.950E+02 0.623E+02   -.177E+01 -.478E+01 -.222E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.170E+01 -.254E+01
   0.724E+02 0.473E+02 -.378E+03   -.653E+02 -.574E+02 0.386E+03   -.703E+01 0.101E+02 -.802E+01
   0.739E+02 0.123E+02 -.345E+03   -.547E+02 -.317E+00 0.366E+03   -.192E+02 -.121E+02 -.216E+02
   0.369E+01 -.185E+03 0.420E+03   0.111E+02 0.189E+03 -.444E+03   -.148E+02 -.384E+01 0.249E+02
   0.111E+03 0.956E+02 0.361E+03   -.113E+03 -.801E+02 -.387E+03   0.242E+01 -.156E+02 0.252E+02
   0.404E+02 -.136E+03 -.294E+03   -.167E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.937E+02 -.117E+03 0.272E+03   0.115E+03 0.981E+02 -.289E+03   -.209E+02 0.193E+02 0.172E+02
   0.810E+02 -.159E+03 -.188E+03   -.516E+02 0.178E+03 0.193E+03   -.296E+02 -.181E+02 -.474E+01
   0.265E+03 -.245E+03 0.177E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.177E+02 0.257E+01
   0.196E+03 -.188E+03 0.129E+03   -.211E+03 0.210E+03 -.128E+03   0.146E+02 -.216E+02 -.984E+00
   -.209E+03 -.503E+02 -.281E+03   0.215E+03 0.383E+02 0.304E+03   -.579E+01 0.121E+02 -.229E+02
   -.650E+02 -.118E+03 0.301E+03   0.862E+02 0.104E+03 -.322E+03   -.212E+02 0.147E+02 0.212E+02
   -.551E+02 0.510E+02 -.364E+03   0.369E+02 -.327E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.638E+02 0.196E+01 0.358E+03   0.396E+02 -.114E+02 -.377E+03   0.243E+02 0.948E+01 0.188E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.292E+02
   -.933E+02 0.572E+02 0.146E+03   0.728E+02 -.619E+02 -.151E+03   0.206E+02 0.478E+01 0.467E+01
   0.959E+02 0.117E+03 -.331E+03   -.114E+03 -.103E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.114E+03 0.160E+03 0.431E+03   -.117E+03 -.169E+03 -.456E+03   0.397E+01 0.872E+01 0.244E+02
   -.146E+03 -.630E+02 -.239E+03   0.143E+03 0.608E+02 0.261E+03   0.288E+01 0.223E+01 -.221E+02
   -.201E+02 -.214E+03 -.170E+03   0.138E+02 0.216E+03 0.182E+03   0.629E+01 -.242E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.232E+02 0.293E+02 0.255E+01
   -.713E+02 0.496E+03 0.725E+02   0.896E+02 -.523E+03 -.688E+02   -.184E+02 0.271E+02 -.381E+01
   -.363E+03 -.266E+03 0.746E+02   0.369E+03 0.294E+03 -.676E+02   -.679E+01 -.278E+02 -.700E+01
   0.367E+03 -.200E+02 0.995E+02   -.393E+03 -.159E+01 -.951E+02   0.264E+02 0.217E+02 -.442E+01
   -.188E+03 0.348E+03 0.211E+02   0.221E+03 -.364E+03 -.141E+02   -.332E+02 0.164E+02 -.703E+01
   0.380E+03 -.123E+03 -.927E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.245E+02
   -.687E+02 0.384E+03 -.791E+02   0.908E+02 -.403E+03 0.966E+02   -.221E+02 0.192E+02 -.175E+02
   0.131E+03 -.392E+03 0.758E+02   -.155E+03 0.406E+03 -.966E+02   0.247E+02 -.136E+02 0.209E+02
   -.402E+03 0.109E+03 -.590E+01   0.428E+03 -.976E+02 -.833E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.127E+02 0.234E+01
   0.642E+02 -.395E+03 0.260E+02   -.911E+02 0.414E+03 -.410E+02   0.270E+02 -.184E+02 0.150E+02
   -.342E+03 -.295E+03 -.238E+03   0.357E+03 0.313E+03 0.254E+03   -.153E+02 -.178E+02 -.159E+02
   -.399E+03 0.523E+01 -.238E+02   0.428E+03 0.129E+02 0.133E+02   -.291E+02 -.182E+02 0.105E+02
   0.302E+03 0.322E+03 -.225E+02   -.309E+03 -.352E+03 0.127E+02   0.790E+01 0.301E+02 0.986E+01
   0.142E+03 0.180E+03 0.115E+03   -.143E+03 -.183E+03 -.124E+03   0.991E+00 0.274E+01 0.896E+01
   0.558E+02 0.203E+03 0.144E+03   -.782E+02 -.195E+03 -.141E+03   0.225E+02 -.757E+01 -.331E+01
   -.106E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.961E+01 -.966E+01 -.803E+01
   -.878E+02 -.424E+03 -.444E+03   0.921E+02 0.438E+03 0.464E+03   -.421E+01 -.136E+02 -.194E+02
   0.287E+03 0.244E+03 -.347E+03   -.315E+03 -.229E+03 0.368E+03   0.276E+02 -.154E+02 -.206E+02
   -.140E+03 0.247E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.747E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.466E+03   -.814E+01 0.224E+01 0.293E+02
   0.394E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.679E+01 0.459E+00 -.305E+02
   0.725E+02 0.404E+03 0.279E+03   -.738E+02 -.423E+03 -.291E+03   0.136E+01 0.199E+02 0.121E+02
   0.171E+03 0.101E+03 -.287E+03   -.186E+03 -.111E+03 0.319E+03   0.152E+02 0.968E+01 -.320E+02
   -.134E+03 -.139E+03 0.344E+03   0.151E+03 0.118E+03 -.369E+03   -.168E+02 0.205E+02 0.246E+02
   -.338E+03 -.822E+02 0.438E+03   0.356E+03 0.828E+02 -.462E+03   -.181E+02 -.587E+00 0.240E+02
   0.228E+02 -.174E+03 -.370E+03   0.165E+01 0.180E+03 0.398E+03   -.246E+02 -.614E+01 -.281E+02
   0.954E+02 0.313E+03 0.425E+03   -.103E+03 -.329E+03 -.448E+03   0.751E+01 0.154E+02 0.225E+02
   0.227E+03 -.876E+02 0.403E+03   -.216E+03 0.109E+03 -.421E+03   -.106E+02 -.219E+02 0.181E+02
   -.214E+03 0.583E+02 -.391E+03   0.203E+03 -.774E+02 0.411E+03   0.113E+02 0.192E+02 -.199E+02
   0.237E+03 -.598E+02 0.285E+03   -.235E+03 0.862E+02 -.301E+03   -.165E+01 -.264E+02 0.159E+02
   0.532E+02 0.428E+02 0.315E+03   -.337E+02 -.238E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.856E+02 -.479E+02 -.344E+03   0.703E+02 0.291E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.214E+03 0.921E+02 -.290E+03   0.212E+03 -.118E+03 0.306E+03   0.116E+01 0.264E+02 -.154E+02
   0.341E+03 -.348E+03 0.131E+03   -.363E+03 0.365E+03 -.140E+03   0.213E+02 -.166E+02 0.849E+01
   0.260E+03 -.516E+03 0.921E+02   -.268E+03 0.534E+03 -.969E+02   0.826E+01 -.187E+02 0.478E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.111E+01 0.847E+01 0.569E+01
   -.402E+03 0.229E+02 -.186E+03   0.419E+03 -.244E+02 0.181E+03   -.169E+02 0.148E+01 0.512E+01
   0.123E+03 0.152E+03 -.698E+02   -.128E+03 -.149E+03 0.431E+02   0.479E+01 -.340E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.307E+03 -.242E+03 0.797E+02   0.213E+02 0.137E+02 0.224E+02
   -.307E+03 -.504E+02 -.707E+02   0.325E+03 0.571E+02 0.465E+02   -.179E+02 -.679E+01 0.243E+02
   -.319E+03 -.301E+02 -.376E+02   0.334E+03 0.430E+02 0.867E+01   -.149E+02 -.128E+02 0.290E+02
   0.124E+03 -.249E+03 -.451E+02   -.131E+03 0.260E+03 0.174E+02   0.672E+01 -.103E+02 0.277E+02
   0.446E+03 0.268E+02 0.767E+02   -.462E+03 -.356E+02 -.504E+02   0.165E+02 0.889E+01 -.263E+02
   -.177E+03 0.362E+03 0.412E+02   0.184E+03 -.375E+03 -.137E+02   -.695E+01 0.137E+02 -.276E+02
   0.240E+03 0.170E+02 0.197E+03   -.249E+03 -.200E+02 -.194E+03   0.855E+01 0.307E+01 -.307E+01
   0.284E+03 0.322E+02 0.223E+01   -.311E+03 -.434E+02 -.644E+01   0.281E+02 0.113E+02 0.422E+01
   -.288E+03 0.359E+03 -.107E+03   0.303E+03 -.377E+03 0.115E+03   -.152E+02 0.182E+02 -.780E+01
   -.178E+03 0.451E+03 -.562E+02   0.186E+03 -.474E+03 0.620E+02   -.728E+01 0.232E+02 -.588E+01
   -.267E+03 -.328E+03 0.910E+02   0.279E+03 0.334E+03 -.666E+02   -.119E+02 -.595E+01 -.244E+02
   -.273E+03 -.262E+03 0.855E+02   0.293E+03 0.276E+03 -.648E+02   -.201E+02 -.142E+02 -.208E+02
   0.393E+02 -.319E+02 -.103E+03   -.477E+02 0.221E+02 0.106E+03   0.840E+01 0.978E+01 -.343E+01
 -----------------------------------------------------------------------------------------------
   0.176E+00 -.478E+01 0.874E+01   0.171E-12 0.803E-12 0.369E-12   -.178E+00 0.514E+01 -.887E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04596      8.03162      9.61784         0.003219      0.027938     -0.009348
     -1.35986      5.19716      7.70035        -0.000116     -0.026412      0.006197
     12.09697      2.88926      1.48037         0.006623     -0.012092      0.033738
      3.10255      7.83830      7.89072         0.019967     -0.007439     -0.011904
      3.97485      3.98919      6.25320        -0.003748     -0.014520      0.007928
     -1.27803     10.44376     10.87711        -0.029116     -0.032390     -0.006681
      8.43531      6.71189      3.12363         0.018433      0.003413      0.011696
      8.34340      1.49946      3.11645         0.012677      0.009492      0.006293
      8.56457      9.10857     12.78265         0.014137      0.015825      0.026433
     -3.77207     11.50832     12.67824        -0.039942     -0.013524      0.008532
      5.52438      8.87124     12.61824         0.002086      0.014999     -0.021836
      8.48704      9.30160      1.70338         0.015021     -0.019599     -0.038445
      1.61389      2.84104      1.56058        -0.007540     -0.000977      0.024103
     -1.38743      2.58450     12.56830         0.001267     -0.013898     -0.029461
      9.83270      4.17648      3.24488        -0.056283      0.023103     -0.034890
      5.36664      1.38395      3.00906         0.023200     -0.015223      0.004109
      1.62166      5.11802     10.94684         0.000895     -0.044718      0.061117
      8.59743      1.29782      6.15782         0.005525      0.001964      0.012808
     -1.33883     10.56939      7.75479         0.000450     -0.007140     -0.006219
      5.45708      6.79857      3.14157         0.000666      0.021302      0.012890
      1.77247     10.60770     10.93612         0.029385     -0.026436     -0.017780
     -2.78077      7.78866     10.76935         0.002939     -0.016518     -0.021719
      8.47958      6.54666      6.33458         0.007547      0.014269     -0.001151
     -1.46647      5.02701     10.85253         0.011065      0.010537     -0.013957
      5.49975      1.43209      6.25883        -0.020607     -0.007426      0.003554
      5.45856      6.66416      6.40055         0.000849      0.008487     -0.005503
     -2.88071      7.80069      7.58791        -0.031777      0.005147     -0.003766
      3.83206      4.11711      3.09037        -0.010379      0.008471      0.007626
      3.19258      7.80651     11.02583         0.010697      0.016572     -0.006496
     10.09392      4.06435      6.39440         0.010562     -0.015456      0.031935
      2.94961      0.11423      1.80596         0.014112     -0.024828     -0.009116
      1.66053      5.17021      7.73417         0.003748     -0.002437     -0.038403
      1.80491     10.52428      7.72747         0.006777      0.005782      0.012514
      1.86150      2.63002     12.61957         0.026660     -0.001159     -0.008606
      5.26248      9.32016      1.55430        -0.001983      0.008078     -0.014570
      4.21207     11.70883     12.36399        -0.007752     -0.014909     -0.027232
     10.72855      0.27540      1.38555         0.008752      0.024681      0.015970
     11.97001      1.13537      1.44025         0.009485     -0.024826     -0.013734
     -1.31080      8.76011     10.76042         0.019743      0.024857     -0.004073
     -0.05058      5.29650     11.34178        -0.011491      0.006516      0.009385
     -1.87583      6.62677      7.15948         0.016826     -0.007426     -0.007552
      2.22455      6.55376      7.32875        -0.004581      0.000516      0.004036
      6.93522      1.65796      6.71198         0.019820     -0.011036      0.012110
      5.01127     10.47122     12.07104        -0.006140     -0.003628     -0.003481
      6.69569      9.71903      1.69310        -0.020615      0.011933      0.016673
     -5.18045     10.52547     12.63737         0.033497     -0.005565     -0.007141
      8.48964      3.07500      3.22622         0.034642      0.016917     -0.004743
      4.87320      5.24523      6.76409         0.005117     -0.005914      0.010452
      4.72547      3.00073      2.59860         0.009252     -0.001471     -0.013182
      2.40129      9.02964     11.41091        -0.009193     -0.003395     -0.009955
      0.36318     10.33421      7.32051         0.008096     -0.005822     -0.013618
      9.18299      5.08951      7.07977         0.003257     -0.006023      0.001300
      0.33720      2.52677     12.49781         0.007554     -0.012490     -0.008830
      2.12663      1.33728      2.23471        -0.001551      0.007582      0.000970
      6.96086      6.53653      2.44431         0.014016     -0.008992     -0.008496
     11.17843      3.29046      2.67827        -0.003827      0.021021      0.020431
     -2.40537     10.90338     11.86988        -0.027282     -0.007321      0.010989
     -1.94410      3.66236     11.28835        -0.017576     -0.016074     -0.006241
     -2.17275      3.96682      7.04114        -0.008221      0.004080      0.005127
      4.55601      7.66484      7.17013        -0.004990      0.000207      0.004042
      4.87042      0.18425      6.83509         0.003828      0.035977     -0.019669
      4.56205      7.77515     11.63870        -0.004683     -0.010250      0.008712
      4.75835      8.32137      2.57734         0.001654     -0.012817      0.019639
      4.26127      0.13017      2.60402         0.032328      0.011505     -0.004021
     -4.13211      7.64213      6.74788        -0.004146      0.006723     -0.009265
      2.34263      3.77430     11.70718        -0.024525      0.006058     -0.001552
      2.40788      4.02450      2.60492        -0.001154      0.007254     -0.002266
      2.90167     11.76547     11.61851        -0.003435      0.015584      0.011556
      8.85989      8.25022      2.99415        -0.015897      0.020328     -0.001733
      2.47450     11.66404      6.99937        -0.019474     -0.002203     -0.016160
      2.48144      4.13025      6.93765        -0.001799     -0.004715     -0.001794
     -4.08707      8.34421     11.61363        -0.042484      0.016515      0.051916
      9.51123      0.83921      2.04591        -0.004110      0.022889     -0.001677
     -0.06238      2.98596      1.64895         0.002402     -0.001262     -0.018699
      0.18374     10.86218     11.39585         0.058496     -0.015720      0.010872
     -2.39779      6.12708     11.24856        -0.000029     -0.025099      0.002230
      0.22199      5.04755      7.20618        -0.010168      0.003245     -0.003019
      2.55449      9.20739      7.26726         0.001870     -0.023976     -0.010607
      4.64308      2.64904      6.83673        -0.008065     -0.001555      0.007065
      7.12162      8.49157     12.40311        -0.013067     -0.007820      0.005854
      4.36549     10.63382      1.92142        -0.007291      0.007175      0.010862
      2.51494      1.36397     12.13153        -0.006203      0.006950     -0.000025
      9.50786      5.68296      2.52393         0.013748      0.017492      0.005179
      6.83208      6.76446      7.00084        -0.029581     -0.002905      0.002941
      6.95206      1.05946      2.47502        -0.001935      0.036914      0.009185
     -2.18582      9.10283      7.25544        -0.002929     -0.006662      0.000585
      2.45060      6.54794     11.38785        -0.003743      0.015356      0.001765
      4.36246      5.49131      2.78786        -0.002173     -0.005766     -0.009262
     11.68822      1.20284     12.25237        -0.017405     -0.029401     -0.011535
     -4.49572     10.62286      2.05993        -0.003198      0.012230      0.017780
      9.60943      2.64861      6.65081         0.005782      0.020924      0.001998
     11.65881      3.21231     14.16281        -0.000862     -0.003180      0.010474
     -1.52401     10.98881      9.37421        -0.007416     -0.009023     -0.015312
     -1.38385      4.97285      9.27956        -0.004859      0.005971     -0.009813
      3.42613      7.79283      9.45672         0.004445     -0.004344      0.028143
      5.36182      1.50887      4.76924        -0.002692     -0.014934     -0.024135
      4.83514      8.93443      0.15118         0.016431      0.010177      0.004922
      3.28879      0.21149      0.32952        -0.005970     -0.007699      0.017073
     10.34122      4.38951      4.95906         0.024793      0.010026      0.020335
      5.31207      6.91043      4.93256         0.003675     -0.008287     -0.001878
     -3.18558      7.58966      9.04548        -0.008070      0.001162     -0.000490
      1.78782      4.88492      9.19197         0.000793     -0.008486     -0.001957
      3.76162      3.99936      4.68082         0.003311      0.001393     -0.009379
      3.74539     11.61917     13.90975         0.006648     -0.001119      0.000153
     -4.78148      8.55829      0.06413        -0.024659      0.021179      0.017933
      8.65231      0.79923      4.53154         0.017781      0.026796     -0.021300
      2.04519     10.65792      9.20890        -0.015146      0.011389      0.015740
      2.25770      2.97849     14.05437        -0.009713     -0.001664     -0.037807
      8.21382      6.34200      4.69973        -0.004956     -0.018929     -0.004386
 -----------------------------------------------------------------------------------
    total drift:                               -0.001238      0.359683     -0.126105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03288242 eV

  energy  without entropy=    -1004.03288242  energy(sigma->0) =    -1004.03288242
 
 d Force = 0.9052474E-03[ 0.582E-03, 0.123E-02]  d Energy = 0.1031359E-02-0.126E-03
 d Force =-0.8524229E+00[-0.851E+00,-0.854E+00]  d Ewald  =-0.8384262E+00-0.140E-01


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


    POTLOK:  cpu time      2.2558: real time      2.2658


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


 stress matrix after NEB project (eV)
      0.08506      0.05204      0.05345
      0.05149      0.09886      0.07306
      0.05388      0.07297      0.27310
  FORCES: max atom, RMS     0.075735    0.027681
  FORCE total and by dimension    0.289003    0.061117
  Stress total and by dimension    0.336710    0.273097
 Conjugate gradient step on ions:
 trial-energy change:   -0.001031  1 .order   -0.000910   -0.001233   -0.000586
  (g-gl).g = 0.685E-02      g.g   = 0.761E-02  gl.gl    = 0.475E-02
 g(Force)  = 0.755E-02   g(Stress)= 0.580E-04 ortho     =-0.659E-03
 gamma     =   1.44245
 trial     =   0.18517
 opt step  =   0.25137  (harmonic =   0.35291) maximal distance =0.00243395
 next E    = -1004.032993   (d E  =  -0.00114)


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47043.69 KBytes
  max/ min on nodes  :       1798.63       1009.30

    ORTHCH:  cpu time      0.1765: real time      0.1770
    POTLOK:  cpu time      2.3302: real time      2.3363
    EDDIAG:  cpu time      0.5411: real time      0.5424
     LOOP+:  cpu time    172.2901: real time    172.7534


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7574: real time      2.7647
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7645: real time      2.7718

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.1124719E-03  (-0.6140752E-02)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596186 magnetization       0.0668825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.84351642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87042527
  PAW double counting   =     84695.76678088   -92130.13038258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44428982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03277004 eV

  energy without entropy =    -1004.03277004  energy(sigma->0) =    -1004.03277004


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




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


    TRIAL :  cpu time      3.2387: real time      3.2471
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2396: real time      3.2483

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.3384544E-03  (-0.3384540E-03)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596186 magnetization       0.0668825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.84351642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87042527
  PAW double counting   =     84695.76678088   -92130.13038258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44462827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03310850 eV

  energy without entropy =    -1004.03310850  energy(sigma->0) =    -1004.03310850


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




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


    TRIAL :  cpu time      3.4527: real time      3.4618
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4538: real time      3.4632

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1685093E-04  (-0.1685110E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596186 magnetization       0.0668825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.84351642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87042527
  PAW double counting   =     84695.76678088   -92130.13038258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44464512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03312535 eV

  energy without entropy =    -1004.03312535  energy(sigma->0) =    -1004.03312535


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




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


    TRIAL :  cpu time      3.2476: real time      3.2560
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2484: real time      3.2573

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1551671E-05  (-0.1551206E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596186 magnetization       0.0668825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.84351642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87042527
  PAW double counting   =     84695.76678088   -92130.13038258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44464667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03312690 eV

  energy without entropy =    -1004.03312690  energy(sigma->0) =    -1004.03312690


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




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


    TRIAL :  cpu time      2.8782: real time      2.8857
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      3.0360: real time      3.0443

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) :-0.1834560E-06  (-0.1839899E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1601573 magnetization       0.0668550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.84351642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87042527
  PAW double counting   =     84695.76678088   -92130.13038258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44464686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03312708 eV

  energy without entropy =    -1004.03312708  energy(sigma->0) =    -1004.03312708


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




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


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8230: real time      1.8277
    TRIAL :  cpu time      2.2635: real time      2.2697
    CORREC:  cpu time      3.1811: real time      3.1895
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.8833: real time      7.9042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2074854E-04  (-0.1283392E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1598623 magnetization       0.0668486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.17771899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88559346
  PAW double counting   =     84695.08024630   -92129.45531662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.11412311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03310633 eV

  energy without entropy =    -1004.03310633  energy(sigma->0) =    -1004.03310633


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.7735: real time      1.7780
    TRIAL :  cpu time      2.0492: real time      2.0547
    CORREC:  cpu time      3.2700: real time      3.2785
    CHARGE:  cpu time      0.1687: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      7.7189: real time      7.7394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888766E-05  (-0.3510861E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1597978 magnetization       0.0668406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.11554309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88298774
  PAW double counting   =     84695.03364706   -92129.38178570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20062686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03310822 eV

  energy without entropy =    -1004.03310822  energy(sigma->0) =    -1004.03310822


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5300: real time      0.5313
    SETDIJ:  cpu time      1.7855: real time      1.7901
    TRIAL :  cpu time      2.0269: real time      2.0325
    CORREC:  cpu time      3.3716: real time      3.3805
    CHARGE:  cpu time      0.1656: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.8810: real time      7.9019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3515626E-05  (-0.1658505E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599678 magnetization       0.0668520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.06004107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87972652
  PAW double counting   =     84695.12097036   -92129.47571570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24626446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311174 eV

  energy without entropy =    -1004.03311174  energy(sigma->0) =    -1004.03311174


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8219: real time      1.8265
    TRIAL :  cpu time      2.0245: real time      2.0299
    CORREC:  cpu time      3.2812: real time      3.2898
    CHARGE:  cpu time      0.1621: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.7473: real time      7.7680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623077E-05  (-0.1925976E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1597378 magnetization       0.0668711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.07922357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88011400
  PAW double counting   =     84695.19704158   -92129.57450599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20475200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311336 eV

  energy without entropy =    -1004.03311336  energy(sigma->0) =    -1004.03311336


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4735: real time      0.4749
    SETDIJ:  cpu time      1.7816: real time      1.7861
    TRIAL :  cpu time      2.3131: real time      2.3192
    CORREC:  cpu time      3.1589: real time      3.1672
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.8865: real time      7.9077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854409E-05  (-0.1193051E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1595871 magnetization       0.0668709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.01827348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87720524
  PAW double counting   =     84695.21748290   -92129.58394440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.27379810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311522 eV

  energy without entropy =    -1004.03311522  energy(sigma->0) =    -1004.03311522


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4627
    SETDIJ:  cpu time      1.7706: real time      1.7749
    TRIAL :  cpu time      2.0273: real time      2.0370
    CORREC:  cpu time      3.2361: real time      3.2445
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6553: real time      7.6797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7761992E-06  (-0.8186284E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1596944 magnetization       0.0668647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.97788379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87542135
  PAW double counting   =     84695.21680504   -92129.57392960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32174161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311599 eV

  energy without entropy =    -1004.03311599  energy(sigma->0) =    -1004.03311599


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.7968: real time      1.8014
    TRIAL :  cpu time      2.0146: real time      2.0200
    CORREC:  cpu time      3.1744: real time      3.1827
    CHARGE:  cpu time      0.1578: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6157: real time      7.6362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9335490E-06  (-0.7796337E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1598214 magnetization       0.0668536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.98616973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87568171
  PAW double counting   =     84695.25003174   -92129.61941820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30145507
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311693 eV

  energy without entropy =    -1004.03311693  energy(sigma->0) =    -1004.03311693


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.7712: real time      1.7757
    TRIAL :  cpu time      2.0006: real time      2.0061
    CORREC:  cpu time      3.1782: real time      3.1865
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.5660: real time      7.5858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4719768E-06  (-0.8117124E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1597783 magnetization       0.0668579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.99156869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87606080
  PAW double counting   =     84695.25242056   -92129.62915993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.28908276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311740 eV

  energy without entropy =    -1004.03311740  energy(sigma->0) =    -1004.03311740


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4736
    SETDIJ:  cpu time      1.7816: real time      1.7860
    TRIAL :  cpu time      1.9930: real time      1.9984
    CORREC:  cpu time     12.8594: real time     12.8932
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time     17.2662: real time     17.3116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6492919E-06  (-0.9196834E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1600055 magnetization       0.0669099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66430.98327490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87576387
  PAW double counting   =     84695.24096380   -92129.61240676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30237667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311805 eV

  energy without entropy =    -1004.03311805  energy(sigma->0) =    -1004.03311805


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5174: real time      0.5188
    SETDIJ:  cpu time      1.7978: real time      1.8024
    TRIAL :  cpu time      1.9902: real time      1.9955
    CORREC:  cpu time      3.1960: real time      3.2043
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6608: real time      7.6811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1758584E-05  (-0.4158957E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599400 magnetization       0.0668856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.01833446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87761565
  PAW double counting   =     84695.23979054   -92129.61507941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.26532123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311629 eV

  energy without entropy =    -1004.03311629  energy(sigma->0) =    -1004.03311629


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4673
    SETDIJ:  cpu time      1.7725: real time      1.7769
    TRIAL :  cpu time      1.9911: real time      1.9964
    CORREC:  cpu time      3.2323: real time      3.2410
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.6276: real time      7.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4913672E-05  (-0.2503279E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599650 magnetization       0.0668767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.00518805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87711796
  PAW double counting   =     84695.22271962   -92129.59186392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.28411944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03312120 eV

  energy without entropy =    -1004.03312120  energy(sigma->0) =    -1004.03312120


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4793
    SETDIJ:  cpu time      1.7656: real time      1.7701
    TRIAL :  cpu time      1.9918: real time      1.9972
    CORREC:  cpu time      3.1611: real time      3.1694
    EDDIAG:  cpu time      0.5309: real time      0.5325
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      8.1004: real time      8.1221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1161243E-07  (-0.3507546E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599688 magnetization       0.0668741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.90139468
  Ewald energy   TEWEN  =     -3204.43002366
  -Hartree energ DENC   =    -66431.00949008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87727685
  PAW double counting   =     84695.22989386   -92129.60164249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.27737196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03312119 eV

  energy without entropy =    -1004.03312119  energy(sigma->0) =    -1004.03312119


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


  average scaling for gradient   0.5244


 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 -87.1284       2 -54.9191       3 -51.8389       4 -55.1569       5 -55.0844
       6 -51.3859       7 -50.6312       8 -52.0742       9 -50.3970      10-103.8986
      11-105.1592      12-103.9410      13-104.8632      14-105.4128      15-103.9347
      16-105.2453      17-106.2827      18-105.7597      19-105.6332      20-105.4780
      21-105.5378      22-104.8349      23-105.5333      24 -85.5194      25 -85.5283
      26 -86.2665      27 -85.4484      28 -85.3685      29 -85.6741      30 -85.2571
      31 -83.8289      32 -87.2052      33 -85.5683      34 -84.4418      35 -85.3409
      36 -85.5887      37 -86.3255      38-126.0799      39-124.4218      40-125.7633
      41-126.6588      42-127.7251      43-125.5839      44-125.4881      45-125.0361
      46-122.4752      47-123.3705      48-127.2538      49-125.3346      50-125.7142
      51-125.5980      52-125.3656      53-124.9070      54-124.2667      55-123.0764
      56-123.3402      57-122.9743      58-125.4843      59-126.4723      60-126.9928
      61-125.4938      62-125.4448      63-125.3771      64-124.2847      65-125.4117
      66-125.0004      67-125.1703      68-125.5249      69-122.5446      70-125.4896
      71-127.5894      72-122.7958      73-126.2718      74-123.6646      75-123.5635
      76-125.3214      77-127.6254      78-126.8283      79-126.7673      80-122.9067
      81-127.0006      82-124.3433      83-122.5829      84-125.9549      85-123.6366
      86-125.5682      87-125.8597      88-125.3929      89-125.6003      90-124.0379
      91-125.5182      92-123.7422      93-123.5523      94-126.8629      95-127.0330
      96-125.4713      97-125.4016      98-124.0409      99-124.9107     100-126.0322
     101-125.3148     102-126.8568     103-126.8163     104-127.1522     105-122.3721
     106-123.8746     107-125.6779     108-124.6930     109-123.2750
 
 
 
 E-fermi :   0.4833     XC(G=0):  -6.6536     alpha+bet : -6.1430

 Fermi energy:         0.4832985911

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1170      1.00000
      2    -141.0406      1.00000
      3    -140.8764      1.00000
      4    -138.0080      1.00000
      5    -137.7625      1.00000
      6    -137.3182      1.00000
      7    -136.5577      1.00000
      8    -136.3265      1.00000
      9    -114.5307      1.00000
     10    -107.1098      1.00000
     11    -106.5837      1.00000
     12    -106.4557      1.00000
     13    -106.3587      1.00000
     14    -106.3582      1.00000
     15    -106.3036      1.00000
     16    -106.2367      1.00000
     17    -106.0678      1.00000
     18    -105.9817      1.00000
     19    -105.6871      1.00000
     20    -105.6569      1.00000
     21    -104.7673      1.00000
     22    -104.7583      1.00000
     23    -104.7218      1.00000
     24     -95.3624      1.00000
     25     -95.3349      1.00000
     26     -95.3166      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1256      1.00000
     31     -95.0887      1.00000
     32     -95.0758      1.00000
     33     -92.3010      1.00000
     34     -92.1921      1.00000
     35     -92.1773      1.00000
     36     -92.0578      1.00000
     37     -91.9433      1.00000
     38     -91.9273      1.00000
     39     -91.5662      1.00000
     40     -91.5250      1.00000
     41     -91.5080      1.00000
     42     -90.7997      1.00000
     43     -90.7734      1.00000
     44     -90.7434      1.00000
     45     -90.5538      1.00000
     46     -90.5391      1.00000
     47     -90.5291      1.00000
     48     -70.4870      1.00000
     49     -70.4474      1.00000
     50     -70.3440      1.00000
     51     -66.8759      1.00000
     52     -66.8328      1.00000
     53     -66.8037      1.00000
     54     -66.3365      1.00000
     55     -66.3219      1.00000
     56     -66.2784      1.00000
     57     -66.2176      1.00000
     58     -66.1882      1.00000
     59     -66.1474      1.00000
     60     -66.1224      1.00000
     61     -66.1094      1.00000
     62     -66.1049      1.00000
     63     -66.1047      1.00000
     64     -66.0782      1.00000
     65     -66.0420      1.00000
     66     -66.0357      1.00000
     67     -66.0317      1.00000
     68     -65.9868      1.00000
     69     -65.9824      1.00000
     70     -65.9780      1.00000
     71     -65.9308      1.00000
     72     -65.8464      1.00000
     73     -65.7949      1.00000
     74     -65.7473      1.00000
     75     -65.7467      1.00000
     76     -65.7241      1.00000
     77     -65.6565      1.00000
     78     -65.4364      1.00000
     79     -65.4237      1.00000
     80     -65.4179      1.00000
     81     -65.3940      1.00000
     82     -65.3908      1.00000
     83     -65.3386      1.00000
     84     -64.5447      1.00000
     85     -64.5335      1.00000
     86     -64.4995      1.00000
     87     -64.4845      1.00000
     88     -64.4837      1.00000
     89     -64.4551      1.00000
     90     -64.4400      1.00000
     91     -64.4386      1.00000
     92     -64.4105      1.00000
     93     -26.5473      1.00000
     94     -25.9374      1.00000
     95     -25.7029      1.00000
     96     -25.2488      1.00000
     97     -25.1539      1.00000
     98     -25.0343      1.00000
     99     -24.9906      1.00000
    100     -24.8786      1.00000
    101     -24.8059      1.00000
    102     -24.7210      1.00000
    103     -24.5972      1.00000
    104     -24.4570      1.00000
    105     -24.3757      1.00000
    106     -24.2199      1.00000
    107     -23.8269      1.00000
    108     -23.7797      1.00000
    109     -23.7296      1.00000
    110     -23.3872      1.00000
    111     -23.2411      1.00000
    112     -23.2027      1.00000
    113     -23.1976      1.00000
    114     -23.1299      1.00000
    115     -23.0379      1.00000
    116     -23.0271      1.00000
    117     -22.9972      1.00000
    118     -22.9936      1.00000
    119     -22.8536      1.00000
    120     -22.8227      1.00000
    121     -22.7092      1.00000
    122     -22.6579      1.00000
    123     -22.5256      1.00000
    124     -22.4010      1.00000
    125     -22.3237      1.00000
    126     -22.3187      1.00000
    127     -22.2489      1.00000
    128     -22.2315      1.00000
    129     -22.1743      1.00000
    130     -22.1605      1.00000
    131     -22.1328      1.00000
    132     -22.1259      1.00000
    133     -22.0738      1.00000
    134     -22.0380      1.00000
    135     -22.0034      1.00000
    136     -21.9631      1.00000
    137     -21.9408      1.00000
    138     -21.9003      1.00000
    139     -21.7914      1.00000
    140     -21.7382      1.00000
    141     -21.4748      1.00000
    142     -21.3254      1.00000
    143     -21.1722      1.00000
    144     -21.1180      1.00000
    145     -20.8685      1.00000
    146     -20.8164      1.00000
    147     -20.7667      1.00000
    148     -20.6907      1.00000
    149     -20.6724      1.00000
    150     -20.3639      1.00000
    151     -20.1081      1.00000
    152     -20.0527      1.00000
    153     -19.9471      1.00000
    154     -19.9112      1.00000
    155     -19.8022      1.00000
    156     -19.7098      1.00000
    157     -19.5414      1.00000
    158     -19.3117      1.00000
    159     -19.2887      1.00000
    160     -19.0150      1.00000
    161     -18.9830      1.00000
    162     -18.8391      1.00000
    163     -18.7502      1.00000
    164     -18.5051      1.00000
    165     -15.0453      1.00000
    166     -14.4084      1.00000
    167     -14.0105      1.00000
    168     -13.8088      1.00000
    169     -13.3545      1.00000
    170     -12.8501      1.00000
    171     -12.7992      1.00000
    172     -12.6310      1.00000
    173     -12.4881      1.00000
    174     -12.4082      1.00000
    175     -12.1179      1.00000
    176     -11.9491      1.00000
    177     -11.5861      1.00000
    178     -11.5010      1.00000
    179     -11.3575      1.00000
    180     -11.2945      1.00000
    181     -10.9609      1.00000
    182     -10.8394      1.00000
    183     -10.6897      1.00000
    184     -10.6398      1.00000
    185     -10.5329      1.00000
    186     -10.4471      1.00000
    187     -10.4318      1.00000
    188     -10.3114      1.00000
    189     -10.1729      1.00000
    190     -10.1189      1.00000
    191      -9.9967      1.00000
    192      -9.8903      1.00000
    193      -9.8113      1.00000
    194      -9.7378      1.00000
    195      -9.6187      1.00000
    196      -9.5787      1.00000
    197      -9.4326      1.00000
    198      -9.3279      1.00000
    199      -9.2933      1.00000
    200      -9.1759      1.00000
    201      -9.1244      1.00000
    202      -9.0518      1.00000
    203      -8.9939      1.00000
    204      -8.9442      1.00000
    205      -8.9096      1.00000
    206      -8.8866      1.00000
    207      -8.8341      1.00000
    208      -8.7859      1.00000
    209      -8.7700      1.00000
    210      -8.6628      1.00000
    211      -8.6334      1.00000
    212      -8.5890      1.00000
    213      -8.5054      1.00000
    214      -8.4739      1.00000
    215      -8.4610      1.00000
    216      -8.2680      1.00000
    217      -8.2163      1.00000
    218      -8.0562      1.00000
    219      -7.9713      1.00000
    220      -7.9535      1.00000
    221      -7.8794      1.00000
    222      -7.8458      1.00000
    223      -7.7523      1.00000
    224      -7.6865      1.00000
    225      -7.6277      1.00000
    226      -7.6027      1.00000
    227      -7.5760      1.00000
    228      -7.5342      1.00000
    229      -7.4974      1.00000
    230      -7.4372      1.00000
    231      -7.3947      1.00000
    232      -7.3699      1.00000
    233      -7.3500      1.00000
    234      -7.2852      1.00000
    235      -7.1226      1.00000
    236      -6.9833      1.00000
    237      -6.9114      1.00000
    238      -6.8606      1.00000
    239      -6.8160      1.00000
    240      -6.7706      1.00000
    241      -6.7296      1.00000
    242      -6.6909      1.00000
    243      -6.6777      1.00000
    244      -6.6101      1.00000
    245      -6.5987      1.00000
    246      -6.5341      1.00000
    247      -6.5220      1.00000
    248      -6.4503      1.00000
    249      -6.4112      1.00000
    250      -6.3698      1.00000
    251      -6.3634      1.00000
    252      -6.3267      1.00000
    253      -6.2934      1.00000
    254      -6.2657      1.00000
    255      -6.2112      1.00000
    256      -6.2031      1.00000
    257      -6.1745      1.00000
    258      -6.1123      1.00000
    259      -6.1062      1.00000
    260      -6.0831      1.00000
    261      -6.0505      1.00000
    262      -6.0281      1.00000
    263      -6.0094      1.00000
    264      -5.9888      1.00000
    265      -5.9341      1.00000
    266      -5.9066      1.00000
    267      -5.8988      1.00000
    268      -5.8711      1.00000
    269      -5.8580      1.00000
    270      -5.8227      1.00000
    271      -5.8014      1.00000
    272      -5.7748      1.00000
    273      -5.7709      1.00000
    274      -5.7259      1.00000
    275      -5.6942      1.00000
    276      -5.6362      1.00000
    277      -5.6081      1.00000
    278      -5.5969      1.00000
    279      -5.5857      1.00000
    280      -5.5666      1.00000
    281      -5.5313      1.00000
    282      -5.5142      1.00000
    283      -5.5026      1.00000
    284      -5.4654      1.00000
    285      -5.4354      1.00000
    286      -5.3906      1.00000
    287      -5.3754      1.00000
    288      -5.3673      1.00000
    289      -5.3651      1.00000
    290      -5.3275      1.00000
    291      -5.3083      1.00000
    292      -5.2862      1.00000
    293      -5.2609      1.00000
    294      -5.2500      1.00000
    295      -5.2387      1.00000
    296      -5.1918      1.00000
    297      -5.1085      1.00000
    298      -5.0387      1.00000
    299      -5.0334      1.00000
    300      -4.9974      1.00000
    301      -4.9538      1.00000
    302      -4.8628      1.00000
    303      -4.8052      1.00000
    304      -4.7580      1.00000
    305      -4.7480      1.00000
    306      -4.7003      1.00000
    307      -4.6654      1.00000
    308      -4.5853      1.00000
    309      -4.5594      1.00000
    310      -4.5177      1.00000
    311      -4.5043      1.00000
    312      -4.4531      1.00000
    313      -4.4374      1.00000
    314      -4.4266      1.00000
    315      -4.3860      1.00000
    316      -4.3704      1.00000
    317      -4.3635      1.00000
    318      -4.3573      1.00000
    319      -4.3093      1.00000
    320      -4.2575      1.00000
    321      -4.2084      1.00000
    322      -4.1905      1.00000
    323      -4.1530      1.00000
    324      -4.1278      1.00000
    325      -4.0921      1.00000
    326      -4.0646      1.00000
    327      -4.0495      1.00000
    328      -3.9902      1.00000
    329      -3.9623      1.00000
    330      -3.9277      1.00000
    331      -3.9236      1.00000
    332      -3.9125      1.00000
    333      -3.8981      1.00000
    334      -3.8706      1.00000
    335      -3.8432      1.00000
    336      -3.8350      1.00000
    337      -3.8118      1.00000
    338      -3.7959      1.00000
    339      -3.7371      1.00000
    340      -3.7194      1.00000
    341      -3.6974      1.00000
    342      -3.6633      1.00000
    343      -3.6233      1.00000
    344      -3.6030      1.00000
    345      -3.5383      1.00000
    346      -3.4901      1.00000
    347      -3.4616      1.00000
    348      -3.3955      1.00000
    349      -3.3329      1.00000
    350      -3.2363      1.00000
    351      -3.1973      1.00000
    352      -3.1679      1.00000
    353      -3.1608      1.00000
    354      -3.1057      1.00000
    355      -3.0810      1.00000
    356      -3.0510      1.00000
    357      -3.0164      1.00000
    358      -2.9459      1.00000
    359      -2.8792      1.00000
    360      -2.8654      1.00000
    361      -2.7881      1.00000
    362      -2.7638      1.00000
    363      -2.7027      1.00000
    364      -2.5850      1.00000
    365      -2.5688      1.00000
    366      -2.5531      1.00000
    367      -2.4953      1.00000
    368      -2.4708      1.00000
    369      -2.4237      1.00000
    370      -2.3871      1.00000
    371      -2.2227      1.00000
    372      -2.2016      1.00000
    373      -2.1495      1.00000
    374      -1.9951      1.00000
    375      -1.8683      1.00000
    376      -1.7956      1.00000
    377      -1.7009      1.00000
    378      -1.5027      1.00000
    379      -1.3991      1.00000
    380      -1.1448      1.00000
    381      -1.0475      1.00000
    382      -1.0215      1.00000
    383      -0.9886      1.00000
    384      -0.8351      1.00000
    385      -0.7735      1.00000
    386       0.1451      1.00000
    387       3.3304      0.00000
    388       3.7375      0.00000
    389       4.1571      0.00000
    390       4.1839      0.00000
    391       4.4877      0.00000
    392       4.6625      0.00000
    393       4.7387      0.00000
    394       4.8856      0.00000
    395       5.0368      0.00000
    396       5.1368      0.00000
    397       5.2367      0.00000
    398       5.2512      0.00000
    399       5.2897      0.00000
    400       5.3936      0.00000
    401       5.4619      0.00000
    402       5.5157      0.00000
    403       5.5691      0.00000
    404       5.6320      0.00000
    405       5.6604      0.00000
    406       5.6955      0.00000
    407       5.7545      0.00000
    408       5.7733      0.00000
    409       5.8929      0.00000
    410       5.9513      0.00000
    411       6.0380      0.00000
    412       6.0690      0.00000
    413       6.1169      0.00000
    414       6.1237      0.00000
    415       6.1336      0.00000
    416       6.1667      0.00000
    417       6.1917      0.00000
    418       6.2719      0.00000
    419       6.3563      0.00000
    420       6.4145      0.00000
    421       6.4296      0.00000
    422       6.4804      0.00000
    423       6.5305      0.00000
    424       6.5545      0.00000
    425       6.5678      0.00000
    426       6.6558      0.00000
    427       6.7540      0.00000
    428       6.8076      0.00000
    429       6.8597      0.00000
    430       6.8971      0.00000
    431       6.9095      0.00000
    432       6.9490      0.00000
    433       6.9626      0.00000
    434       7.0046      0.00000
    435       7.0549      0.00000
    436       7.1045      0.00000
    437       7.1113      0.00000
    438       7.1301      0.00000
    439       7.1922      0.00000
    440       7.2378      0.00000
    441       7.2723      0.00000
    442       7.2937      0.00000
    443       7.3200      0.00000
    444       7.3729      0.00000
    445       7.4111      0.00000
    446       7.4296      0.00000
    447       7.4635      0.00000
    448       7.4777      0.00000
    449       7.4976      0.00000
    450       7.5387      0.00000
    451       7.5459      0.00000
    452       7.5952      0.00000
    453       7.6029      0.00000
    454       7.6421      0.00000
    455       7.6640      0.00000
    456       7.7018      0.00000
    457       7.7290      0.00000
    458       7.7517      0.00000
    459       7.7906      0.00000
    460       7.7995      0.00000
    461       7.8426      0.00000
    462       7.8494      0.00000
    463       7.8817      0.00000
    464       7.9284      0.00000
    465       7.9310      0.00000
    466       7.9732      0.00000
    467       8.0027      0.00000
    468       8.0556      0.00000
    469       8.0776      0.00000
    470       8.0899      0.00000
    471       8.1124      0.00000
    472       8.1536      0.00000
    473       8.1888      0.00000
    474       8.1979      0.00000
    475       8.2004      0.00000
    476       8.2440      0.00000
    477       8.2672      0.00000
    478       8.3247      0.00000
    479       8.3371      0.00000
    480       8.3875      0.00000
    481       8.4045      0.00000
    482       8.4613      0.00000
    483       8.4760      0.00000
    484       8.4949      0.00000
    485       8.5375      0.00000
    486       8.5553      0.00000
    487       8.6572      0.00000
    488       8.6719      0.00000
    489       8.6936      0.00000
    490       8.7147      0.00000
    491       8.7838      0.00000
    492       8.7947      0.00000
    493       8.8082      0.00000
    494       8.8527      0.00000
    495       8.8847      0.00000
    496       8.9076      0.00000
    497       8.9729      0.00000
    498       8.9923      0.00000
    499       9.0190      0.00000
    500       9.0545      0.00000
    501       9.0936      0.00000
    502       9.1274      0.00000
    503       9.1740      0.00000
    504       9.1777      0.00000
    505       9.2116      0.00000
    506       9.2445      0.00000
    507       9.2860      0.00000
    508       9.3337      0.00000
    509       9.3780      0.00000
    510       9.4159      0.00000
    511       9.4330      0.00000
    512       9.4983      0.00000
    513       9.5055      0.00000
    514       9.5689      0.00000
    515       9.5971      0.00000
    516       9.6362      0.00000
    517       9.6610      0.00000
    518       9.6770      0.00000
    519       9.7367      0.00000
    520       9.8051      0.00000
 Fermi energy:         0.4832985911

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1160      1.00000
      2    -141.0406      1.00000
      3    -140.8765      1.00000
      4    -138.0080      1.00000
      5    -137.7626      1.00000
      6    -137.3182      1.00000
      7    -136.5577      1.00000
      8    -136.3265      1.00000
      9    -114.4289      1.00000
     10    -107.1098      1.00000
     11    -106.5837      1.00000
     12    -106.4557      1.00000
     13    -106.3587      1.00000
     14    -106.3582      1.00000
     15    -106.3036      1.00000
     16    -106.2367      1.00000
     17    -106.0678      1.00000
     18    -105.9817      1.00000
     19    -105.6871      1.00000
     20    -105.6569      1.00000
     21    -104.7672      1.00000
     22    -104.7583      1.00000
     23    -104.7217      1.00000
     24     -95.3613      1.00000
     25     -95.3334      1.00000
     26     -95.3160      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1257      1.00000
     31     -95.0888      1.00000
     32     -95.0758      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
-79.891  16.174 -16.366   0.022   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.022   0.001   0.000 -73.654  -0.005  -0.029 -64.210  -0.002
  0.042   0.002   0.000  -0.005 -73.590   0.003  -0.002 -64.155
 -0.052   0.000  -0.002  -0.029   0.003 -73.628  -0.027  -0.002
  0.019   0.003   0.003 -64.210  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.155  -0.002  -0.000 -55.983
 -0.045  -0.002  -0.004  -0.027  -0.002 -64.185  -0.025  -0.004
 -0.007  -0.012   0.028   8.327  -0.019   0.004   4.801  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.812
  0.002   0.021  -0.040   0.004   0.029   8.319   0.011   0.036
 -0.036  -0.004  -0.014  -0.035   0.004   0.011  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.010   0.004   0.024   0.010
  0.031  -0.005   0.007  -0.009   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.014  -0.003  -0.036  -0.012  -0.001
  0.003  -0.003   0.069   0.018  -0.011   0.005   0.014  -0.008
  0.027  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.034   0.064  -0.075   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.561  -0.004  -0.013 -64.138   0.002
  0.064  -0.009   0.043  -0.004 -73.525   0.006   0.002 -64.102
 -0.075   0.011  -0.048  -0.013   0.006 -73.553  -0.017  -0.005
  0.031  -0.004   0.015 -64.138   0.002  -0.017 -55.972   0.005
  0.057  -0.008   0.026   0.002 -64.102  -0.005   0.005 -55.937
 -0.067   0.011  -0.027  -0.017  -0.005 -64.123  -0.019  -0.011
  0.024  -0.003  -0.026   8.384  -0.054   0.059   4.860  -0.060
  0.043  -0.005  -0.031  -0.054   8.339   0.100  -0.060   4.808
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.020  -0.009   0.026   0.016
  0.020   0.003  -0.007  -0.007   0.036   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.035   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.029  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.042   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.012   0.059
 -0.004   0.005   0.001  -0.018  -0.042   0.047  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.211  -0.000   0.031   0.057   0.001  -0.033  -0.062  -0.001   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.031  -0.002   2.339   0.329  -0.408  -0.375  -0.352   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.624  -0.578  -0.352  -0.679   0.619   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.578   2.836   0.438   0.619  -0.908  -0.011  -0.016   0.026   0.060  -0.015   0.043   0.082
 -0.001  -0.033   0.001  -0.375  -0.352   0.438   0.419   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.679   0.619   0.377   0.743  -0.662  -0.010  -0.020   0.017   0.003  -0.030  -0.059   0.050
  0.002  -0.001  -0.003   0.438   0.619  -0.908  -0.469  -0.662   0.989   0.012   0.017  -0.026  -0.066   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.003  -0.066  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.015  -0.051  -0.030   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.082   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.110   0.000  -0.003   0.007  -0.060   0.002  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.492  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.199   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.317   0.199   0.289  -0.346  -0.005  -0.008   0.010   0.091  -0.042   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.199   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.199   0.289  -0.346  -0.219  -0.319   0.378   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.042  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.035  -0.092   0.014  -0.038   0.101  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -0.001   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  -0.001   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  -0.000  -0.001  -0.000   0.000
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  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


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


    FORLOC:  cpu time      0.0075: real time      0.0075
    FORNL :  cpu time      0.3049: real time      0.3056
    STRESS:  cpu time      2.9880: real time      2.9958
    FORCOR:  cpu time      0.4202: real time      0.4211
    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   999.90139   999.90139   999.90139
  Ewald    2333.44716   -95.29408 -5442.92869  -155.48597   580.41947 -1673.29298
  Hartree 25119.27483 23013.43900 18298.29615  -208.96858   547.14691 -1624.23969
  E(xc)   -4579.30710 -4579.35231 -4578.23777    -0.55318     0.34870    -0.32773
  Local  -42843.39360-38312.53377-28249.13969   366.18470 -1128.03299  3293.75223
  n-local   444.31135   431.36759   421.15571     8.51200    -5.25170     3.72941
  augment  3755.60011  3756.51154  3758.27042    -0.74618    -0.44429     1.26748
  Kinetic 14770.21706 14786.03287 14792.90081    -8.88534     5.89520    -0.82741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05120     0.07224     0.21834     0.05746     0.08130     0.06131
  in kB       0.03583     0.05056     0.15281     0.04022     0.05690     0.04291
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.26
      direct lattice vectors                 reciprocal lattice vectors
    13.685105059  0.207474730  0.076981876     0.072449136  0.041122985 -0.000078183
    -6.662958507 11.738355731 -0.119786250    -0.001284430  0.084468687  0.000681218
     0.079249200 -0.112753705 14.130487667    -0.000405586  0.000492019  0.070775167

  length of vectors
    13.686894186 13.498087275 14.131159738     0.083306562  0.084481199  0.070778039


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.234E+03 0.114E+03   0.309E+03 -.236E+03 -.117E+03   -.130E+01 0.203E+01 0.285E+01
   -.113E+02 0.402E+03 0.304E+03   0.444E+01 -.402E+03 -.303E+03   0.689E+01 -.382E+00 -.113E+01
   -.629E+02 -.241E+03 -.182E+03   0.623E+02 0.252E+03 0.184E+03   0.604E+00 -.116E+02 -.204E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.202E+01 -.375E+01 -.874E+00
   0.170E+03 0.217E+03 -.174E+03   -.166E+03 -.219E+03 0.171E+03   -.357E+01 0.138E+01 0.366E+01
   0.929E+02 -.571E+03 -.343E+03   -.954E+02 0.575E+03 0.345E+03   0.245E+01 -.463E+01 -.207E+01
   -.254E+03 -.134E+03 0.207E+03   0.256E+03 0.136E+03 -.209E+03   -.218E+01 -.178E+01 0.164E+01
   0.528E+01 0.335E+03 0.282E+03   -.154E+02 -.327E+03 -.273E+03   0.101E+02 -.814E+01 -.899E+01
   0.541E+02 0.302E+03 0.186E+03   -.536E+02 -.301E+03 -.184E+03   -.539E+00 -.145E+01 -.229E+01
   -.139E+03 -.234E+03 0.143E+03   0.137E+03 0.227E+03 -.144E+03   0.180E+01 0.634E+01 0.143E+01
   0.287E+02 0.285E+03 0.135E+03   -.167E+02 -.287E+03 -.137E+03   -.120E+02 0.207E+01 0.164E+01
   -.201E+03 -.413E+02 -.251E+03   0.209E+03 0.345E+02 0.248E+03   -.789E+01 0.678E+01 0.204E+01
   0.869E+00 -.286E+03 -.159E+03   -.612E+01 0.282E+03 0.159E+03   0.525E+01 0.396E+01 -.201E+00
   0.215E+03 -.531E+02 0.273E+03   -.216E+03 0.551E+02 -.265E+03   0.120E+01 -.206E+01 -.836E+01
   -.230E+03 -.134E+03 0.171E+03   0.229E+03 0.135E+03 -.178E+03   0.122E+01 -.188E+00 0.683E+01
   0.278E+02 0.248E+03 0.240E+03   -.238E+02 -.253E+03 -.241E+03   -.391E+01 0.536E+01 0.182E+01
   -.311E+03 0.259E+03 -.244E+03   0.311E+03 -.261E+03 0.249E+03   -.256E+00 0.208E+01 -.562E+01
   -.272E+03 0.824E+02 -.227E+03   0.272E+03 -.865E+02 0.219E+03   0.190E+00 0.411E+01 0.776E+01
   0.375E+03 -.255E+03 0.382E+03   -.373E+03 0.258E+03 -.371E+03   -.131E+01 -.349E+01 -.107E+02
   0.342E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.279E+01 0.746E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.894E+01 -.804E+00 -.200E+01
   0.436E+03 0.211E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.601E+01 -.631E+01 -.587E+01
   0.882E+02 -.273E+03 -.305E+03   -.873E+02 0.271E+03 0.293E+03   -.885E+00 0.271E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.115E+03   0.142E+01 -.964E+00 -.568E+01
   0.979E+02 0.477E+02 -.929E+02   -.951E+02 -.520E+02 0.897E+02   -.290E+01 0.450E+01 0.332E+01
   -.546E+02 -.120E+03 -.780E+02   0.590E+02 0.122E+03 0.745E+02   -.455E+01 -.170E+01 0.363E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.395E+01 -.291E+01 -.319E+01
   0.845E+02 -.793E+02 0.981E+02   -.850E+02 0.793E+02 -.104E+03   0.570E+00 -.993E-01 0.646E+01
   -.159E+03 0.817E+02 -.134E+03   0.160E+03 -.810E+02 0.140E+03   -.459E+00 -.735E+00 -.630E+01
   -.716E+02 0.133E+03 -.106E+03   0.676E+02 -.132E+03 0.101E+03   0.422E+01 -.123E+01 0.567E+01
   -.668E+02 0.789E+02 -.116E+03   0.660E+02 -.795E+02 0.115E+03   0.829E+00 0.644E+00 0.126E+01
   0.409E+01 0.179E+03 0.110E+03   -.347E+01 -.180E+03 -.105E+03   -.663E+00 0.642E+00 -.525E+01
   -.148E+03 -.118E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.278E+01 -.477E+01 -.154E+01
   -.128E+03 -.443E+02 0.808E+02   0.129E+03 0.419E+02 -.803E+02   -.103E+01 0.253E+01 -.474E+00
   0.141E+03 0.125E+02 -.998E+02   -.135E+03 -.176E+02 0.982E+02   -.604E+01 0.540E+01 0.167E+01
   0.490E+02 -.859E+02 0.889E+02   -.470E+02 0.856E+02 -.952E+02   -.204E+01 0.311E+00 0.654E+01
   0.814E+02 0.996E+02 -.602E+02   -.797E+02 -.950E+02 0.623E+02   -.178E+01 -.479E+01 -.222E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.170E+01 -.254E+01
   0.723E+02 0.473E+02 -.378E+03   -.653E+02 -.573E+02 0.386E+03   -.705E+01 0.101E+02 -.801E+01
   0.739E+02 0.124E+02 -.345E+03   -.547E+02 -.340E+00 0.366E+03   -.193E+02 -.121E+02 -.216E+02
   0.369E+01 -.185E+03 0.420E+03   0.111E+02 0.189E+03 -.445E+03   -.148E+02 -.384E+01 0.249E+02
   0.111E+03 0.957E+02 0.361E+03   -.113E+03 -.801E+02 -.387E+03   0.241E+01 -.156E+02 0.252E+02
   0.405E+02 -.136E+03 -.294E+03   -.168E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.937E+02 -.117E+03 0.272E+03   0.115E+03 0.980E+02 -.289E+03   -.209E+02 0.193E+02 0.172E+02
   0.810E+02 -.159E+03 -.188E+03   -.516E+02 0.178E+03 0.193E+03   -.296E+02 -.181E+02 -.474E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.177E+02 0.258E+01
   0.196E+03 -.188E+03 0.129E+03   -.211E+03 0.210E+03 -.128E+03   0.146E+02 -.216E+02 -.986E+00
   -.210E+03 -.503E+02 -.281E+03   0.215E+03 0.383E+02 0.304E+03   -.579E+01 0.121E+02 -.229E+02
   -.650E+02 -.118E+03 0.301E+03   0.862E+02 0.104E+03 -.322E+03   -.212E+02 0.147E+02 0.212E+02
   -.551E+02 0.510E+02 -.364E+03   0.369E+02 -.327E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.638E+02 0.196E+01 0.358E+03   0.396E+02 -.114E+02 -.377E+03   0.243E+02 0.950E+01 0.188E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.292E+02
   -.933E+02 0.572E+02 0.146E+03   0.728E+02 -.620E+02 -.151E+03   0.206E+02 0.479E+01 0.467E+01
   0.959E+02 0.117E+03 -.331E+03   -.114E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.113E+03 0.160E+03 0.431E+03   -.117E+03 -.169E+03 -.456E+03   0.397E+01 0.871E+01 0.245E+02
   -.146E+03 -.630E+02 -.239E+03   0.143E+03 0.608E+02 0.261E+03   0.287E+01 0.223E+01 -.221E+02
   -.201E+02 -.214E+03 -.170E+03   0.138E+02 0.216E+03 0.182E+03   0.627E+01 -.245E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.232E+02 0.293E+02 0.254E+01
   -.713E+02 0.496E+03 0.725E+02   0.896E+02 -.523E+03 -.687E+02   -.184E+02 0.271E+02 -.381E+01
   -.363E+03 -.266E+03 0.746E+02   0.369E+03 0.294E+03 -.677E+02   -.678E+01 -.278E+02 -.700E+01
   0.367E+03 -.200E+02 0.995E+02   -.393E+03 -.159E+01 -.952E+02   0.264E+02 0.217E+02 -.442E+01
   -.188E+03 0.348E+03 0.210E+02   0.221E+03 -.364E+03 -.140E+02   -.332E+02 0.164E+02 -.703E+01
   0.380E+03 -.123E+03 -.926E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.245E+02
   -.687E+02 0.384E+03 -.791E+02   0.908E+02 -.403E+03 0.966E+02   -.221E+02 0.192E+02 -.175E+02
   0.131E+03 -.392E+03 0.758E+02   -.155E+03 0.406E+03 -.966E+02   0.247E+02 -.136E+02 0.209E+02
   -.402E+03 0.109E+03 -.593E+01   0.428E+03 -.976E+02 -.830E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.127E+02 0.234E+01
   0.643E+02 -.395E+03 0.260E+02   -.912E+02 0.414E+03 -.409E+02   0.270E+02 -.184E+02 0.150E+02
   -.342E+03 -.295E+03 -.238E+03   0.357E+03 0.313E+03 0.254E+03   -.153E+02 -.178E+02 -.159E+02
   -.399E+03 0.527E+01 -.237E+02   0.428E+03 0.129E+02 0.132E+02   -.291E+02 -.182E+02 0.105E+02
   0.302E+03 0.322E+03 -.225E+02   -.309E+03 -.352E+03 0.127E+02   0.790E+01 0.301E+02 0.985E+01
   0.142E+03 0.180E+03 0.115E+03   -.143E+03 -.183E+03 -.124E+03   0.995E+00 0.274E+01 0.897E+01
   0.558E+02 0.203E+03 0.144E+03   -.782E+02 -.196E+03 -.141E+03   0.225E+02 -.757E+01 -.330E+01
   -.106E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.960E+01 -.966E+01 -.804E+01
   -.878E+02 -.424E+03 -.444E+03   0.921E+02 0.438E+03 0.464E+03   -.420E+01 -.136E+02 -.194E+02
   0.287E+03 0.244E+03 -.347E+03   -.315E+03 -.229E+03 0.368E+03   0.276E+02 -.154E+02 -.206E+02
   -.140E+03 0.247E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.747E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.466E+03   -.814E+01 0.224E+01 0.293E+02
   0.394E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.679E+01 0.457E+00 -.305E+02
   0.724E+02 0.404E+03 0.279E+03   -.738E+02 -.423E+03 -.292E+03   0.136E+01 0.199E+02 0.121E+02
   0.171E+03 0.101E+03 -.287E+03   -.186E+03 -.111E+03 0.319E+03   0.152E+02 0.968E+01 -.320E+02
   -.135E+03 -.139E+03 0.344E+03   0.151E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.246E+02
   -.338E+03 -.825E+02 0.438E+03   0.356E+03 0.831E+02 -.462E+03   -.181E+02 -.581E+00 0.240E+02
   0.228E+02 -.174E+03 -.370E+03   0.166E+01 0.180E+03 0.398E+03   -.246E+02 -.614E+01 -.281E+02
   0.955E+02 0.313E+03 0.425E+03   -.103E+03 -.328E+03 -.448E+03   0.751E+01 0.154E+02 0.225E+02
   0.227E+03 -.875E+02 0.403E+03   -.216E+03 0.109E+03 -.421E+03   -.106E+02 -.219E+02 0.181E+02
   -.214E+03 0.583E+02 -.391E+03   0.203E+03 -.774E+02 0.411E+03   0.113E+02 0.192E+02 -.199E+02
   0.237E+03 -.598E+02 0.285E+03   -.235E+03 0.862E+02 -.301E+03   -.166E+01 -.264E+02 0.160E+02
   0.532E+02 0.429E+02 0.315E+03   -.337E+02 -.238E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.856E+02 -.478E+02 -.344E+03   0.703E+02 0.291E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.214E+03 0.922E+02 -.290E+03   0.212E+03 -.118E+03 0.306E+03   0.117E+01 0.264E+02 -.153E+02
   0.341E+03 -.348E+03 0.131E+03   -.363E+03 0.365E+03 -.139E+03   0.213E+02 -.166E+02 0.849E+01
   0.260E+03 -.516E+03 0.920E+02   -.268E+03 0.535E+03 -.967E+02   0.824E+01 -.187E+02 0.477E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.111E+01 0.846E+01 0.569E+01
   -.402E+03 0.229E+02 -.186E+03   0.419E+03 -.244E+02 0.181E+03   -.169E+02 0.149E+01 0.512E+01
   0.123E+03 0.152E+03 -.698E+02   -.128E+03 -.149E+03 0.431E+02   0.479E+01 -.341E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.307E+03 -.242E+03 0.796E+02   0.213E+02 0.137E+02 0.224E+02
   -.307E+03 -.504E+02 -.707E+02   0.325E+03 0.571E+02 0.464E+02   -.179E+02 -.679E+01 0.243E+02
   -.319E+03 -.301E+02 -.376E+02   0.334E+03 0.429E+02 0.868E+01   -.149E+02 -.128E+02 0.290E+02
   0.124E+03 -.249E+03 -.451E+02   -.131E+03 0.259E+03 0.174E+02   0.672E+01 -.103E+02 0.277E+02
   0.446E+03 0.267E+02 0.767E+02   -.463E+03 -.356E+02 -.505E+02   0.165E+02 0.889E+01 -.263E+02
   -.177E+03 0.362E+03 0.412E+02   0.184E+03 -.375E+03 -.138E+02   -.695E+01 0.137E+02 -.276E+02
   0.240E+03 0.170E+02 0.197E+03   -.249E+03 -.200E+02 -.194E+03   0.854E+01 0.307E+01 -.307E+01
   0.283E+03 0.322E+02 0.219E+01   -.311E+03 -.434E+02 -.641E+01   0.281E+02 0.113E+02 0.422E+01
   -.288E+03 0.359E+03 -.107E+03   0.303E+03 -.377E+03 0.115E+03   -.152E+02 0.182E+02 -.781E+01
   -.178E+03 0.450E+03 -.562E+02   0.186E+03 -.474E+03 0.620E+02   -.728E+01 0.232E+02 -.587E+01
   -.267E+03 -.328E+03 0.910E+02   0.279E+03 0.334E+03 -.666E+02   -.119E+02 -.594E+01 -.244E+02
   -.273E+03 -.262E+03 0.854E+02   0.293E+03 0.276E+03 -.647E+02   -.201E+02 -.142E+02 -.208E+02
   0.394E+02 -.318E+02 -.103E+03   -.477E+02 0.221E+02 0.106E+03   0.840E+01 0.978E+01 -.343E+01
 -----------------------------------------------------------------------------------------------
   0.153E+00 -.471E+01 0.875E+01   -.131E-11 -.101E-11 -.711E-13   -.168E+00 0.508E+01 -.887E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04591      8.03108      9.61777        -0.004235      0.002532     -0.010962
     -1.35990      5.19718      7.70040         0.000564     -0.021562      0.007532
     12.09722      2.88920      1.48030         0.003495     -0.008632      0.036916
      3.10251      7.83827      7.89079         0.018973     -0.005162     -0.011611
      3.97481      3.98916      6.25320         0.002539     -0.011791      0.009785
     -1.27824     10.44340     10.87710        -0.016220     -0.020775     -0.006018
      8.43540      6.71175      3.12373         0.014977      0.010087      0.017396
      8.34370      1.49996      3.11638         0.010807      0.010877      0.009787
      8.56470      9.10852     12.78283         0.012615      0.014230      0.019146
     -3.77219     11.50823     12.67820        -0.036553     -0.006596      0.010068
      5.52440      8.87130     12.61825         0.001092      0.012611     -0.020615
      8.48695      9.30162      1.70370         0.016144     -0.017189     -0.038217
      1.61390      2.84104      1.56064        -0.003846     -0.000674      0.021661
     -1.38751      2.58444     12.56809         0.001074     -0.012051     -0.028353
      9.83312      4.17679      3.24488        -0.060515      0.012806     -0.029822
      5.36674      1.38404      3.00905         0.021658     -0.010180      0.004159
      1.62166      5.11797     10.94703         0.000256     -0.039198      0.051923
      8.59747      1.29783      6.15791         0.005605      0.005568      0.006548
     -1.33891     10.56942      7.75500         0.001683     -0.007357     -0.010661
      5.45713      6.79860      3.14162        -0.002424      0.019583      0.011109
      1.77247     10.60770     10.93604         0.020766     -0.022997     -0.012828
     -2.78086      7.78853     10.76926         0.001645     -0.018375     -0.020947
      8.47964      6.54672      6.33462         0.007260      0.009270     -0.001795
     -1.46649      5.02708     10.85256         0.005209      0.008349     -0.013635
      5.49971      1.43200      6.25887        -0.014455     -0.003439      0.000655
      5.45854      6.66422      6.40065        -0.000788      0.001823     -0.007016
     -2.88085      7.80080      7.58794        -0.022956      0.004100     -0.004435
      3.83204      4.11715      3.09038        -0.002459      0.003262      0.003252
      3.19255      7.80671     11.02593         0.009674      0.006925     -0.009602
     10.09402      4.06433      6.39459         0.010111     -0.010078      0.022950
      2.94966      0.11425      1.80590         0.014526     -0.023073      0.001297
      1.66048      5.17023      7.73407         0.003008     -0.001921     -0.024178
      1.80479     10.52445      7.72751         0.007243     -0.004615      0.011983
      1.86153      2.63004     12.61952         0.017590     -0.000042     -0.007660
      5.26241      9.32032      1.55444        -0.005687      0.002633     -0.011138
      4.21190     11.70876     12.36390        -0.003521     -0.008933     -0.020099
     10.72861      0.27550      1.38557         0.006492      0.022109      0.013452
     11.97006      1.13536      1.44030         0.011668     -0.022468     -0.013457
     -1.31072      8.75984     10.76037         0.018780      0.017878     -0.004988
     -0.05068      5.29648     11.34179        -0.008075      0.007547      0.007742
     -1.87594      6.62681      7.15944         0.017956     -0.009149     -0.006108
      2.22459      6.55378      7.32879        -0.004349      0.000025      0.004519
      6.93528      1.65788      6.71202         0.016686     -0.010357      0.010853
      5.01096     10.47111     12.07099        -0.009481     -0.006123     -0.005233
      6.69557      9.71924      1.69328        -0.020535      0.013271      0.019535
     -5.18035     10.52538     12.63733         0.032948     -0.005074     -0.008406
      8.48993      3.07559      3.22619         0.034209      0.015026     -0.005233
      4.87311      5.24516      6.76419         0.005803     -0.004114      0.010421
      4.72552      3.00069      2.59848         0.007651      0.001437     -0.012643
      2.40131      9.02981     11.41080        -0.008220     -0.002217     -0.008689
      0.36305     10.33413      7.32063         0.007070     -0.006367     -0.014196
      9.18305      5.08954      7.07986         0.004872     -0.007123      0.000780
      0.33713      2.52663     12.49771         0.009384     -0.012460     -0.010114
      2.12681      1.33743      2.23478         0.002371      0.007345      0.001756
      6.96081      6.53649      2.44423         0.014355     -0.010674     -0.007461
     11.17894      3.29047      2.67832        -0.003762      0.025242      0.025244
     -2.40529     10.90361     11.86981        -0.028075     -0.004448      0.011670
     -1.94416      3.66240     11.28843        -0.017014     -0.013871     -0.006728
     -2.17283      3.96685      7.04131        -0.007379      0.004374      0.006297
      4.55590      7.66480      7.17016        -0.006309     -0.000591      0.003984
      4.87050      0.18423      6.83516         0.002925      0.032963     -0.018224
      4.56192      7.77521     11.63891        -0.004733     -0.011494      0.010605
      4.75826      8.32130      2.57748         0.002194     -0.010681      0.016827
      4.26138      0.13024      2.60402         0.030642      0.013827     -0.005032
     -4.13206      7.64214      6.74784        -0.005447      0.005869     -0.012408
      2.34257      3.77437     11.70721        -0.024354      0.004805     -0.001055
      2.40792      4.02445      2.60491        -0.001569      0.006542     -0.003239
      2.90150     11.76546     11.61869        -0.007911      0.015797      0.011731
      8.85972      8.25026      2.99450        -0.017001      0.021455      0.001690
      2.47453     11.66397      6.99930        -0.017577     -0.000858     -0.019228
      2.48144      4.13032      6.93768        -0.000682     -0.006132     -0.001616
     -4.08709      8.34419     11.61368        -0.042318      0.013296      0.050678
      9.51134      0.83953      2.04585        -0.003708      0.026851     -0.002710
     -0.06226      2.98603      1.64889         0.001837      0.000355     -0.019139
      0.18361     10.86221     11.39581         0.058251     -0.015790      0.008957
     -2.39812      6.12700     11.24859         0.000814     -0.029151      0.000177
      0.22189      5.04759      7.20616        -0.011004      0.004233     -0.002003
      2.55449      9.20741      7.26743         0.001713     -0.024452     -0.010116
      4.64304      2.64902      6.83669        -0.007785     -0.001071      0.006981
      7.12167      8.49148     12.40296        -0.012237     -0.009873      0.003652
      4.36528     10.63380      1.92155        -0.009159      0.008367      0.010618
      2.51496      1.36412     12.13166        -0.003959      0.004486     -0.001191
      9.50826      5.68292      2.52404         0.015039      0.021870      0.005739
      6.83206      6.76446      7.00090        -0.029404     -0.004650      0.003309
      6.95228      1.06010      2.47512        -0.002488      0.044725      0.008551
     -2.18581      9.10302      7.25563        -0.003623     -0.009876      0.001150
      2.45051      6.54810     11.38793        -0.005149      0.015546      0.000315
      4.36253      5.49131      2.78778        -0.000723     -0.005916     -0.010441
     11.68814      1.20279     12.25221        -0.019845     -0.028894     -0.012924
     -4.49572     10.62294      2.06015        -0.002108      0.012938      0.020359
      9.60943      2.64869      6.65077         0.004969      0.020598      0.000735
     11.65889      3.21228     14.16267         0.001898     -0.004803      0.010083
     -1.52389     10.98880      9.37422        -0.006450     -0.008487     -0.012292
     -1.38386      4.97298      9.27961        -0.002449      0.008746     -0.009239
      3.42625      7.79286      9.45680         0.004714     -0.006334      0.027805
      5.36183      1.50891      4.76927        -0.002648     -0.013638     -0.025183
      4.83516      8.93459      0.15129         0.015193      0.010760      0.005235
      3.28862      0.21134      0.32955        -0.005849     -0.007047      0.014268
     10.34144      4.38962      4.95918         0.025664      0.009903      0.023959
      5.31205      6.91032      4.93263         0.002826     -0.009898     -0.002961
     -3.18569      7.58978      9.04554        -0.007397     -0.000914     -0.000918
      1.78771      4.88490      9.19205        -0.001851     -0.006899     -0.006923
      3.76172      3.99937      4.68076         0.005740      0.000845     -0.008083
      3.74541     11.61916     13.90981         0.006807     -0.001058     -0.000104
     -4.78146      8.55837      0.06450        -0.023768      0.021330      0.015855
      8.65255      0.79967      4.53146         0.020577      0.033077     -0.020921
      2.04497     10.65799      9.20894        -0.015598      0.012678      0.016165
      2.25763      2.97850     14.05424        -0.010389     -0.001281     -0.035498
      8.21385      6.34195      4.69981        -0.004531     -0.021895     -0.003569
 -----------------------------------------------------------------------------------
    total drift:                               -0.015199      0.366663     -0.121448


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03312119 eV

  energy  without entropy=    -1004.03312119  energy(sigma->0) =    -1004.03312119
 
 d Force = 0.2078560E-03[ 0.208E-03, 0.208E-03]  d Energy = 0.2387744E-03-0.309E-04
 d Force =-0.3041470E+00[-0.304E+00,-0.304E+00]  d Ewald  =-0.2991474E+00-0.500E-02


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


    POTLOK:  cpu time      2.3026: real time      2.3086


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


 stress matrix after NEB project (eV)
      0.05120      0.05799      0.06131
      0.05746      0.07224      0.08138
      0.06175      0.08130      0.21834
  FORCES: max atom, RMS     0.068669    0.026147
  FORCE total and by dimension    0.272978    0.060515
  Stress total and by dimension    0.288064    0.218336


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


    WAVPRE:  cpu time      0.0170: real time      0.0171
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47042.11 KBytes
  max/ min on nodes  :       1798.46       1009.30

    ORTHCH:  cpu time      0.1751: real time      0.1756
    POTLOK:  cpu time      2.3048: real time      2.3106
    EDDIAG:  cpu time      0.5358: real time      0.5373
     LOOP+:  cpu time    129.2875: real time    129.6358


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.7565: real time      2.7637
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7633: real time      2.7705

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) : 0.1157139E-02  (-0.2428547E-01)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599688 magnetization       0.0668741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.16479134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85379189
  PAW double counting   =     84695.23198813   -92129.60418308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.67611259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03196406 eV

  energy without entropy =    -1004.03196406  energy(sigma->0) =    -1004.03196406


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




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


    TRIAL :  cpu time      3.1331: real time      3.1413
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1344: real time      3.1426

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1389480E-02  (-0.1389480E-02)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599688 magnetization       0.0668741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.16479134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85379189
  PAW double counting   =     84695.23198813   -92129.60418308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.67750207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03335354 eV

  energy without entropy =    -1004.03335354  energy(sigma->0) =    -1004.03335354


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




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


    TRIAL :  cpu time      3.4895: real time      3.4985
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4906: real time      3.4998

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.6976511E-04  (-0.6976468E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599688 magnetization       0.0668741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.16479134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85379189
  PAW double counting   =     84695.23198813   -92129.60418308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.67757183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03342331 eV

  energy without entropy =    -1004.03342331  energy(sigma->0) =    -1004.03342331


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




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


    TRIAL :  cpu time      3.3439: real time      3.3528
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3451: real time      3.3542

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.5163078E-05  (-0.5164063E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1599688 magnetization       0.0668741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.16479134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85379189
  PAW double counting   =     84695.23198813   -92129.60418308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.67757699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03342847 eV

  energy without entropy =    -1004.03342847  energy(sigma->0) =    -1004.03342847


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




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


    TRIAL :  cpu time      3.2892: real time      3.2977
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      3.4475: real time      3.4564

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.7214985E-06  (-0.7207561E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1601650 magnetization       0.0668010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.16479134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85379189
  PAW double counting   =     84695.23198813   -92129.60418308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.67757772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03342919 eV

  energy without entropy =    -1004.03342919  energy(sigma->0) =    -1004.03342919


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      1.9067: real time      1.9115
    TRIAL :  cpu time      2.0155: real time      2.0210
    CORREC:  cpu time      3.1890: real time      3.1975
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.7286: real time      7.7492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8485546E-04  (-0.3650127E-05)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597044 magnetization       0.0667877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.89593846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89171995
  PAW double counting   =     84693.57459030   -92127.93098505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.00007400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03334434 eV

  energy without entropy =    -1004.03334434  energy(sigma->0) =    -1004.03334434


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4586
    SETDIJ:  cpu time      1.8212: real time      1.8259
    TRIAL :  cpu time      2.0327: real time      2.0382
    CORREC:  cpu time      3.2074: real time      3.2158
    CHARGE:  cpu time      0.1688: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.6887: real time      7.7113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3939611E-05  (-0.1321346E-04)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595023 magnetization       0.0667562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.79441747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88718703
  PAW double counting   =     84693.52713225   -92127.84382063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.13677238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03334828 eV

  energy without entropy =    -1004.03334828  energy(sigma->0) =    -1004.03334828


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.7731: real time      1.7776
    TRIAL :  cpu time      2.0024: real time      2.0079
    CORREC:  cpu time      3.1824: real time      3.1909
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.5861: real time      7.6064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286047E-04  (-0.4127655E-05)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595111 magnetization       0.0667791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.64698659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87735626
  PAW double counting   =     84693.85583327   -92128.19457190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25233509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336114 eV

  energy without entropy =    -1004.03336114  energy(sigma->0) =    -1004.03336114


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5182: real time      0.5196
    SETDIJ:  cpu time      1.7664: real time      1.7708
    TRIAL :  cpu time      1.9908: real time      1.9962
    CORREC:  cpu time      3.2135: real time      3.2222
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6514: real time      7.6722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2909030E-05  (-0.2451429E-05)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1592714 magnetization       0.0668038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.63052400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87576352
  PAW double counting   =     84693.96406788   -92128.31796650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25204787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336405 eV

  energy without entropy =    -1004.03336405  energy(sigma->0) =    -1004.03336405


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




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


    POTLOK:  cpu time      0.4603: real time      0.4614
    SETDIJ:  cpu time      1.9078: real time      1.9127
    TRIAL :  cpu time      1.9962: real time      2.0017
    CORREC:  cpu time      3.1698: real time      3.1781
    CHARGE:  cpu time      0.1583: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6933: real time      7.7141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6418122E-06  (-0.9924442E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1593608 magnetization       0.0667969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58065370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87330903
  PAW double counting   =     84693.98582232   -92128.32736224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31182302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336469 eV

  energy without entropy =    -1004.03336469  energy(sigma->0) =    -1004.03336469


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4755: real time      0.4766
    SETDIJ:  cpu time      1.7589: real time      1.7634
    TRIAL :  cpu time      1.9954: real time      2.0008
    CORREC:  cpu time      3.1756: real time      3.1839
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5643: real time      7.5843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4164758E-06  (-0.1654687E-05)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1593511 magnetization       0.0667849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.59613611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87401867
  PAW double counting   =     84693.99779285   -92128.34734167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.28904177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336510 eV

  energy without entropy =    -1004.03336510  energy(sigma->0) =    -1004.03336510


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4669
    SETDIJ:  cpu time      1.7715: real time      1.7758
    TRIAL :  cpu time      2.0030: real time      2.0085
    CORREC:  cpu time      3.2209: real time      3.2295
    CHARGE:  cpu time      0.1614: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.6235: real time      7.6438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398061E-05  (-0.8004590E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1594547 magnetization       0.0667924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58712327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87397210
  PAW double counting   =     84693.97229443   -92128.31748009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30237260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336650 eV

  energy without entropy =    -1004.03336650  energy(sigma->0) =    -1004.03336650


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5372: real time      0.5385
    SETDIJ:  cpu time      1.7740: real time      1.7786
    TRIAL :  cpu time      1.9938: real time      1.9992
    CORREC:  cpu time      3.1873: real time      3.1956
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6519: real time      7.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4598114E-06  (-0.5272790E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1594681 magnetization       0.0667988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.60006457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87448110
  PAW double counting   =     84693.99081973   -92128.34415567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.28179047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336696 eV

  energy without entropy =    -1004.03336696  energy(sigma->0) =    -1004.03336696


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4599
    SETDIJ:  cpu time      2.1275: real time      2.1328
    TRIAL :  cpu time      2.0428: real time      2.0482
    CORREC:  cpu time      3.2574: real time      3.2659
    CHARGE:  cpu time      0.1648: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      8.0520: real time      8.0735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6942719E-07  (-0.3624401E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1594694 magnetization       0.0667980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.59372128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87423640
  PAW double counting   =     84693.98977923   -92128.34173143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.28927288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336703 eV

  energy without entropy =    -1004.03336703  energy(sigma->0) =    -1004.03336703


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5157: real time      0.5170
    SETDIJ:  cpu time      1.7731: real time      1.7776
    TRIAL :  cpu time      1.9946: real time      2.0000
    CORREC:  cpu time      3.1769: real time      3.1852
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6194: real time      7.6396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5733455E-08  (-0.2121835E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1594909 magnetization       0.0667978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58940255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87405889
  PAW double counting   =     84693.98993073   -92128.34077311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29452391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336704 eV

  energy without entropy =    -1004.03336704  energy(sigma->0) =    -1004.03336704


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4654
    SETDIJ:  cpu time      1.7715: real time      1.7759
    TRIAL :  cpu time      2.0024: real time      2.0078
    CORREC:  cpu time      3.2145: real time      3.2231
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.6199: real time      7.6404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1778972E-06  (-0.2072969E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595010 magnetization       0.0667978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58995744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87407297
  PAW double counting   =     84693.99485580   -92128.34685000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29283112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336686 eV

  energy without entropy =    -1004.03336686  energy(sigma->0) =    -1004.03336686


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.7612: real time      1.7657
    TRIAL :  cpu time      1.9922: real time      1.9976
    CORREC:  cpu time      3.1968: real time      3.2052
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.5692: real time      7.5894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1924345E-06  (-0.2052490E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595155 magnetization       0.0667979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58846309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87400610
  PAW double counting   =     84693.99781338   -92128.34987272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29419326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336667 eV

  energy without entropy =    -1004.03336667  energy(sigma->0) =    -1004.03336667


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5342: real time      0.5357
    SETDIJ:  cpu time      1.8395: real time      1.8442
    TRIAL :  cpu time      2.0129: real time      2.0184
    CORREC:  cpu time      3.2004: real time      3.2088
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.7622: real time      7.7828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1981098E-06  (-0.2249666E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595281 magnetization       0.0667980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58779972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87397036
  PAW double counting   =     84694.00206538   -92128.35462240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29432301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336647 eV

  energy without entropy =    -1004.03336647  energy(sigma->0) =    -1004.03336647


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4960
    SETDIJ:  cpu time      1.7702: real time      1.7746
    TRIAL :  cpu time      1.9974: real time      2.0029
    CORREC:  cpu time      3.1793: real time      3.1879
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6021: real time      7.6226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1744920E-06  (-0.3241044E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595493 magnetization       0.0667981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58652207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87390810
  PAW double counting   =     84694.00652863   -92128.35933921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29528466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336629 eV

  energy without entropy =    -1004.03336629  energy(sigma->0) =    -1004.03336629


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.7622: real time      1.7667
    TRIAL :  cpu time      2.0121: real time      2.0175
    CORREC:  cpu time      2.7471: real time      2.7543
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.1420: real time      7.1609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5330367E-07  ( 0.1866644E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1595694 magnetization       0.0667991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58530105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87383986
  PAW double counting   =     84694.01442800   -92128.36794372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29573227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336624 eV

  energy without entropy =    -1004.03336624  energy(sigma->0) =    -1004.03336624


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4590
    SETDIJ:  cpu time      1.8036: real time      1.8082
    TRIAL :  cpu time      1.9920: real time      1.9974
    CORREC:  cpu time      2.7668: real time      2.7740
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.1804: real time      7.1991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2020999E-05  ( 0.2181158E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1596183 magnetization       0.0667978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58173713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87366515
  PAW double counting   =     84694.02502612   -92128.37864639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29901894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336826 eV

  energy without entropy =    -1004.03336826  energy(sigma->0) =    -1004.03336826


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4915: real time      0.4929
    SETDIJ:  cpu time      2.1862: real time      2.1917
    TRIAL :  cpu time      2.0356: real time      2.0411
    CORREC:  cpu time     12.9003: real time     12.9343
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time     17.7760: real time     17.8230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547494E-05  (-0.5252291E-05)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1591489 magnetization       0.0668434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.58399496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87371404
  PAW double counting   =     84694.04274312   -92128.39953632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29363861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336981 eV

  energy without entropy =    -1004.03336981  energy(sigma->0) =    -1004.03336981


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4717
    SETDIJ:  cpu time      1.8134: real time      1.8180
    TRIAL :  cpu time      2.0362: real time      2.0416
    CORREC:  cpu time      3.2489: real time      3.2579
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7277: real time      7.7488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8464383E-05  (-0.1320059E-04)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597140 magnetization       0.0668039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.45853692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86851587
  PAW double counting   =     84693.99213531   -92128.29463985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46817868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03336135 eV

  energy without entropy =    -1004.03336135  energy(sigma->0) =    -1004.03336135


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4789
    SETDIJ:  cpu time      1.8074: real time      1.8120
    TRIAL :  cpu time      2.0379: real time      2.0435
    CORREC:  cpu time      3.2419: real time      3.2505
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.7310: real time      7.7519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167241E-04  (-0.1269274E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597406 magnetization       0.0668021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.56123681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87254311
  PAW double counting   =     84694.11288537   -92128.47019651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31471110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337302 eV

  energy without entropy =    -1004.03337302  energy(sigma->0) =    -1004.03337302


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4808: real time      0.4821
    SETDIJ:  cpu time      1.7698: real time      1.7744
    TRIAL :  cpu time      2.0339: real time      2.0394
    CORREC:  cpu time      3.2213: real time      3.2297
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6659: real time      7.6865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4068715E-07  (-0.1587566E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597533 magnetization       0.0668019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.56513346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87267984
  PAW double counting   =     84694.11987970   -92128.47965414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30848792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337306 eV

  energy without entropy =    -1004.03337306  energy(sigma->0) =    -1004.03337306


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




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4644
    SETDIJ:  cpu time      1.7966: real time      1.8010
    TRIAL :  cpu time      2.0226: real time      2.0281
    CORREC:  cpu time      3.1973: real time      3.2058
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6399: real time      7.6602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072185E-06  (-0.2041875E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597632 magnetization       0.0668032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.56291801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87253498
  PAW double counting   =     84694.12821339   -92128.48861035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30993610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337317 eV

  energy without entropy =    -1004.03337317  energy(sigma->0) =    -1004.03337317


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




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.7737: real time      1.7782
    TRIAL :  cpu time      2.0744: real time      2.0800
    CORREC:  cpu time      3.1905: real time      3.1988
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6553: real time      7.6756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4108297E-06  (-0.1364169E-06)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597715 magnetization       0.0668040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.55781755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87226207
  PAW double counting   =     84694.13791594   -92128.49827872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31479824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337358 eV

  energy without entropy =    -1004.03337358  energy(sigma->0) =    -1004.03337358


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




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4631
    SETDIJ:  cpu time      1.7630: real time      1.7676
    TRIAL :  cpu time      2.0513: real time      2.0569
    CORREC:  cpu time      3.2825: real time      3.2912
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.7207: real time      7.7416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379813E-06  (-0.5978189E-07)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597760 magnetization       0.0668050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.55781711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87226235
  PAW double counting   =     84694.13966970   -92128.50049137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31434021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337371 eV

  energy without entropy =    -1004.03337371  energy(sigma->0) =    -1004.03337371


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




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5387: real time      0.5402
    SETDIJ:  cpu time      1.7556: real time      1.7601
    TRIAL :  cpu time      2.0920: real time      2.0977
    CORREC:  cpu time      3.1949: real time      3.2033
    EDDIAG:  cpu time      0.5668: real time      0.5681
    CHARGE:  cpu time      0.1602: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      8.3091: real time      8.3315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2630986E-07  (-0.6723947E-07)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597842 magnetization       0.0668046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.88313267
  Ewald energy   TEWEN  =     -3203.83263135
  -Hartree energ DENC   =    -66431.55644391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87219779
  PAW double counting   =     84694.14094784   -92128.50170565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31571274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337374 eV

  energy without entropy =    -1004.03337374  energy(sigma->0) =    -1004.03337374


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


  average scaling for gradient   0.7234


 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 -87.1290       2 -54.9196       3 -51.8384       4 -55.1559       5 -55.0844
       6 -51.3862       7 -50.6350       8 -52.0731       9 -50.4008      10-103.9015
      11-105.1606      12-103.9425      13-104.8623      14-105.4106      15-103.9325
      16-105.2431      17-106.2826      18-105.7601      19-105.6311      20-105.4768
      21-105.5368      22-104.8361      23-105.5352      24 -85.5198      25 -85.5282
      26 -86.2667      27 -85.4505      28 -85.3676      29 -85.6736      30 -85.2568
      31 -83.8288      32 -87.2057      33 -85.5691      34 -84.4404      35 -85.3407
      36 -85.5888      37 -86.3261      38-126.0812      39-124.4247      40-125.7647
      41-126.6580      42-127.7256      43-125.5830      44-125.4896      45-125.0369
      46-122.4785      47-123.3683      48-127.2519      49-125.3310      50-125.7160
      51-125.5981      52-125.3649      53-124.9046      54-124.2658      55-123.0762
      56-123.3389      57-122.9758      58-125.4833      59-126.4739      60-126.9938
      61-125.4949      62-125.4453      63-125.3755      64-124.2830      65-125.4152
      66-125.0016      67-125.1704      68-125.5264      69-122.5457      70-125.4928
      71-127.5910      72-122.7972      73-126.2723      74-123.6651      75-123.5593
      76-125.3216      77-127.6262      78-126.8259      79-126.7670      80-122.9074
      81-127.0006      82-124.3440      83-122.5855      84-125.9557      85-123.6352
      86-125.5690      87-125.8578      88-125.3914      89-125.5994      90-124.0375
      91-125.5194      92-123.7403      93-123.5525      94-126.8635      95-127.0317
      96-125.4699      97-125.4008      98-124.0429      99-124.9081     100-126.0320
     101-125.3172     102-126.8535     103-126.8167     104-127.1504     105-122.3743
     106-123.8734     107-125.6791     108-124.6916     109-123.2764
 
 
 
 E-fermi :   0.4832     XC(G=0):  -6.6535     alpha+bet : -6.1429

 Fermi energy:         0.4831755637

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1160      1.00000
      2    -141.0406      1.00000
      3    -140.8770      1.00000
      4    -138.0071      1.00000
      5    -137.7621      1.00000
      6    -137.3185      1.00000
      7    -136.5617      1.00000
      8    -136.3304      1.00000
      9    -114.5313      1.00000
     10    -107.1097      1.00000
     11    -106.5842      1.00000
     12    -106.4535      1.00000
     13    -106.3600      1.00000
     14    -106.3576      1.00000
     15    -106.3025      1.00000
     16    -106.2346      1.00000
     17    -106.0656      1.00000
     18    -105.9831      1.00000
     19    -105.6861      1.00000
     20    -105.6580      1.00000
     21    -104.7688      1.00000
     22    -104.7560      1.00000
     23    -104.7246      1.00000
     24     -95.3614      1.00000
     25     -95.3339      1.00000
     26     -95.3156      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1262      1.00000
     31     -95.0892      1.00000
     32     -95.0764      1.00000
     33     -92.3000      1.00000
     34     -92.1912      1.00000
     35     -92.1763      1.00000
     36     -92.0573      1.00000
     37     -91.9429      1.00000
     38     -91.9268      1.00000
     39     -91.5664      1.00000
     40     -91.5254      1.00000
     41     -91.5083      1.00000
     42     -90.8037      1.00000
     43     -90.7774      1.00000
     44     -90.7474      1.00000
     45     -90.5577      1.00000
     46     -90.5430      1.00000
     47     -90.5329      1.00000
     48     -70.4875      1.00000
     49     -70.4480      1.00000
     50     -70.3445      1.00000
     51     -66.8758      1.00000
     52     -66.8328      1.00000
     53     -66.8036      1.00000
     54     -66.3369      1.00000
     55     -66.3224      1.00000
     56     -66.2789      1.00000
     57     -66.2154      1.00000
     58     -66.1861      1.00000
     59     -66.1452      1.00000
     60     -66.1214      1.00000
     61     -66.1112      1.00000
     62     -66.1065      1.00000
     63     -66.1039      1.00000
     64     -66.0771      1.00000
     65     -66.0438      1.00000
     66     -66.0346      1.00000
     67     -66.0305      1.00000
     68     -65.9847      1.00000
     69     -65.9813      1.00000
     70     -65.9758      1.00000
     71     -65.9287      1.00000
     72     -65.8442      1.00000
     73     -65.7927      1.00000
     74     -65.7482      1.00000
     75     -65.7450      1.00000
     76     -65.7255      1.00000
     77     -65.6579      1.00000
     78     -65.4355      1.00000
     79     -65.4248      1.00000
     80     -65.4170      1.00000
     81     -65.3952      1.00000
     82     -65.3899      1.00000
     83     -65.3397      1.00000
     84     -64.5462      1.00000
     85     -64.5312      1.00000
     86     -64.5010      1.00000
     87     -64.4874      1.00000
     88     -64.4815      1.00000
     89     -64.4579      1.00000
     90     -64.4402      1.00000
     91     -64.4378      1.00000
     92     -64.4134      1.00000
     93     -26.5472      1.00000
     94     -25.9363      1.00000
     95     -25.7022      1.00000
     96     -25.2481      1.00000
     97     -25.1545      1.00000
     98     -25.0340      1.00000
     99     -24.9899      1.00000
    100     -24.8781      1.00000
    101     -24.8064      1.00000
    102     -24.7203      1.00000
    103     -24.5981      1.00000
    104     -24.4576      1.00000
    105     -24.3768      1.00000
    106     -24.2202      1.00000
    107     -23.8246      1.00000
    108     -23.7794      1.00000
    109     -23.7285      1.00000
    110     -23.3866      1.00000
    111     -23.2404      1.00000
    112     -23.2028      1.00000
    113     -23.1973      1.00000
    114     -23.1294      1.00000
    115     -23.0379      1.00000
    116     -23.0271      1.00000
    117     -22.9972      1.00000
    118     -22.9928      1.00000
    119     -22.8538      1.00000
    120     -22.8222      1.00000
    121     -22.7094      1.00000
    122     -22.6589      1.00000
    123     -22.5258      1.00000
    124     -22.4017      1.00000
    125     -22.3249      1.00000
    126     -22.3191      1.00000
    127     -22.2499      1.00000
    128     -22.2324      1.00000
    129     -22.1737      1.00000
    130     -22.1603      1.00000
    131     -22.1343      1.00000
    132     -22.1273      1.00000
    133     -22.0749      1.00000
    134     -22.0367      1.00000
    135     -22.0041      1.00000
    136     -21.9614      1.00000
    137     -21.9428      1.00000
    138     -21.8987      1.00000
    139     -21.7917      1.00000
    140     -21.7355      1.00000
    141     -21.4754      1.00000
    142     -21.3237      1.00000
    143     -21.1733      1.00000
    144     -21.1191      1.00000
    145     -20.8664      1.00000
    146     -20.8151      1.00000
    147     -20.7656      1.00000
    148     -20.6893      1.00000
    149     -20.6744      1.00000
    150     -20.3644      1.00000
    151     -20.1079      1.00000
    152     -20.0535      1.00000
    153     -19.9456      1.00000
    154     -19.9101      1.00000
    155     -19.8009      1.00000
    156     -19.7077      1.00000
    157     -19.5395      1.00000
    158     -19.3130      1.00000
    159     -19.2892      1.00000
    160     -19.0153      1.00000
    161     -18.9843      1.00000
    162     -18.8410      1.00000
    163     -18.7525      1.00000
    164     -18.5074      1.00000
    165     -15.0459      1.00000
    166     -14.4077      1.00000
    167     -14.0106      1.00000
    168     -13.8086      1.00000
    169     -13.3549      1.00000
    170     -12.8492      1.00000
    171     -12.7985      1.00000
    172     -12.6307      1.00000
    173     -12.4883      1.00000
    174     -12.4085      1.00000
    175     -12.1187      1.00000
    176     -11.9495      1.00000
    177     -11.5857      1.00000
    178     -11.5012      1.00000
    179     -11.3575      1.00000
    180     -11.2947      1.00000
    181     -10.9598      1.00000
    182     -10.8396      1.00000
    183     -10.6896      1.00000
    184     -10.6397      1.00000
    185     -10.5334      1.00000
    186     -10.4471      1.00000
    187     -10.4314      1.00000
    188     -10.3112      1.00000
    189     -10.1732      1.00000
    190     -10.1181      1.00000
    191      -9.9973      1.00000
    192      -9.8906      1.00000
    193      -9.8112      1.00000
    194      -9.7383      1.00000
    195      -9.6193      1.00000
    196      -9.5793      1.00000
    197      -9.4332      1.00000
    198      -9.3278      1.00000
    199      -9.2934      1.00000
    200      -9.1758      1.00000
    201      -9.1248      1.00000
    202      -9.0520      1.00000
    203      -8.9931      1.00000
    204      -8.9436      1.00000
    205      -8.9102      1.00000
    206      -8.8872      1.00000
    207      -8.8341      1.00000
    208      -8.7865      1.00000
    209      -8.7698      1.00000
    210      -8.6631      1.00000
    211      -8.6332      1.00000
    212      -8.5890      1.00000
    213      -8.5066      1.00000
    214      -8.4744      1.00000
    215      -8.4610      1.00000
    216      -8.2672      1.00000
    217      -8.2159      1.00000
    218      -8.0558      1.00000
    219      -7.9714      1.00000
    220      -7.9529      1.00000
    221      -7.8788      1.00000
    222      -7.8459      1.00000
    223      -7.7519      1.00000
    224      -7.6860      1.00000
    225      -7.6272      1.00000
    226      -7.6025      1.00000
    227      -7.5767      1.00000
    228      -7.5340      1.00000
    229      -7.4973      1.00000
    230      -7.4371      1.00000
    231      -7.3943      1.00000
    232      -7.3694      1.00000
    233      -7.3496      1.00000
    234      -7.2852      1.00000
    235      -7.1230      1.00000
    236      -6.9830      1.00000
    237      -6.9119      1.00000
    238      -6.8604      1.00000
    239      -6.8160      1.00000
    240      -6.7710      1.00000
    241      -6.7296      1.00000
    242      -6.6909      1.00000
    243      -6.6781      1.00000
    244      -6.6105      1.00000
    245      -6.5991      1.00000
    246      -6.5347      1.00000
    247      -6.5222      1.00000
    248      -6.4505      1.00000
    249      -6.4111      1.00000
    250      -6.3691      1.00000
    251      -6.3630      1.00000
    252      -6.3264      1.00000
    253      -6.2927      1.00000
    254      -6.2653      1.00000
    255      -6.2109      1.00000
    256      -6.2030      1.00000
    257      -6.1739      1.00000
    258      -6.1113      1.00000
    259      -6.1063      1.00000
    260      -6.0828      1.00000
    261      -6.0504      1.00000
    262      -6.0275      1.00000
    263      -6.0087      1.00000
    264      -5.9885      1.00000
    265      -5.9343      1.00000
    266      -5.9065      1.00000
    267      -5.8979      1.00000
    268      -5.8705      1.00000
    269      -5.8578      1.00000
    270      -5.8220      1.00000
    271      -5.8012      1.00000
    272      -5.7748      1.00000
    273      -5.7705      1.00000
    274      -5.7266      1.00000
    275      -5.6941      1.00000
    276      -5.6364      1.00000
    277      -5.6084      1.00000
    278      -5.5968      1.00000
    279      -5.5858      1.00000
    280      -5.5661      1.00000
    281      -5.5312      1.00000
    282      -5.5145      1.00000
    283      -5.5027      1.00000
    284      -5.4656      1.00000
    285      -5.4353      1.00000
    286      -5.3912      1.00000
    287      -5.3760      1.00000
    288      -5.3668      1.00000
    289      -5.3651      1.00000
    290      -5.3277      1.00000
    291      -5.3091      1.00000
    292      -5.2870      1.00000
    293      -5.2612      1.00000
    294      -5.2508      1.00000
    295      -5.2392      1.00000
    296      -5.1921      1.00000
    297      -5.1088      1.00000
    298      -5.0388      1.00000
    299      -5.0333      1.00000
    300      -4.9976      1.00000
    301      -4.9541      1.00000
    302      -4.8641      1.00000
    303      -4.8058      1.00000
    304      -4.7583      1.00000
    305      -4.7483      1.00000
    306      -4.7010      1.00000
    307      -4.6658      1.00000
    308      -4.5850      1.00000
    309      -4.5596      1.00000
    310      -4.5180      1.00000
    311      -4.5048      1.00000
    312      -4.4536      1.00000
    313      -4.4371      1.00000
    314      -4.4263      1.00000
    315      -4.3858      1.00000
    316      -4.3705      1.00000
    317      -4.3635      1.00000
    318      -4.3576      1.00000
    319      -4.3088      1.00000
    320      -4.2574      1.00000
    321      -4.2083      1.00000
    322      -4.1897      1.00000
    323      -4.1530      1.00000
    324      -4.1279      1.00000
    325      -4.0920      1.00000
    326      -4.0647      1.00000
    327      -4.0492      1.00000
    328      -3.9899      1.00000
    329      -3.9624      1.00000
    330      -3.9273      1.00000
    331      -3.9234      1.00000
    332      -3.9126      1.00000
    333      -3.8984      1.00000
    334      -3.8701      1.00000
    335      -3.8428      1.00000
    336      -3.8345      1.00000
    337      -3.8121      1.00000
    338      -3.7961      1.00000
    339      -3.7373      1.00000
    340      -3.7183      1.00000
    341      -3.6959      1.00000
    342      -3.6641      1.00000
    343      -3.6225      1.00000
    344      -3.6029      1.00000
    345      -3.5379      1.00000
    346      -3.4896      1.00000
    347      -3.4624      1.00000
    348      -3.3952      1.00000
    349      -3.3325      1.00000
    350      -3.2356      1.00000
    351      -3.1970      1.00000
    352      -3.1678      1.00000
    353      -3.1602      1.00000
    354      -3.1049      1.00000
    355      -3.0807      1.00000
    356      -3.0514      1.00000
    357      -3.0163      1.00000
    358      -2.9456      1.00000
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    362      -2.7646      1.00000
    363      -2.7025      1.00000
    364      -2.5853      1.00000
    365      -2.5695      1.00000
    366      -2.5534      1.00000
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    368      -2.4710      1.00000
    369      -2.4241      1.00000
    370      -2.3870      1.00000
    371      -2.2218      1.00000
    372      -2.2023      1.00000
    373      -2.1485      1.00000
    374      -1.9957      1.00000
    375      -1.8691      1.00000
    376      -1.7978      1.00000
    377      -1.7026      1.00000
    378      -1.5043      1.00000
    379      -1.4007      1.00000
    380      -1.1472      1.00000
    381      -1.0481      1.00000
    382      -1.0221      1.00000
    383      -0.9892      1.00000
    384      -0.8358      1.00000
    385      -0.7742      1.00000
    386       0.1447      1.00000
    387       3.3304      0.00000
    388       3.7372      0.00000
    389       4.1569      0.00000
    390       4.1839      0.00000
    391       4.4880      0.00000
    392       4.6622      0.00000
    393       4.7384      0.00000
    394       4.8860      0.00000
    395       5.0363      0.00000
    396       5.1365      0.00000
    397       5.2366      0.00000
    398       5.2510      0.00000
    399       5.2895      0.00000
    400       5.3935      0.00000
    401       5.4617      0.00000
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    513       9.5055      0.00000
    514       9.5689      0.00000
    515       9.5969      0.00000
    516       9.6359      0.00000
    517       9.6610      0.00000
    518       9.6772      0.00000
    519       9.7370      0.00000
    520       9.8048      0.00000
 Fermi energy:         0.4831755637

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1150      1.00000
      2    -141.0406      1.00000
      3    -140.8771      1.00000
      4    -138.0071      1.00000
      5    -137.7621      1.00000
      6    -137.3185      1.00000
      7    -136.5617      1.00000
      8    -136.3304      1.00000
      9    -114.4295      1.00000
     10    -107.1097      1.00000
     11    -106.5842      1.00000
     12    -106.4535      1.00000
     13    -106.3600      1.00000
     14    -106.3577      1.00000
     15    -106.3025      1.00000
     16    -106.2346      1.00000
     17    -106.0656      1.00000
     18    -105.9831      1.00000
     19    -105.6861      1.00000
     20    -105.6580      1.00000
     21    -104.7688      1.00000
     22    -104.7560      1.00000
     23    -104.7246      1.00000
     24     -95.3603      1.00000
     25     -95.3325      1.00000
     26     -95.3150      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1263      1.00000
     31     -95.0894      1.00000
     32     -95.0764      1.00000
     33     -92.3000      1.00000
     34     -92.1912      1.00000
     35     -92.1763      1.00000
     36     -92.0573      1.00000
     37     -91.9429      1.00000
     38     -91.9268      1.00000
     39     -91.5663      1.00000
     40     -91.5255      1.00000
     41     -91.5082      1.00000
     42     -90.8037      1.00000
     43     -90.7774      1.00000
     44     -90.7474      1.00000
     45     -90.5577      1.00000
     46     -90.5430      1.00000
     47     -90.5329      1.00000
     48     -70.3546      1.00000
     49     -70.3293      1.00000
     50     -70.2626      1.00000
     51     -66.8759      1.00000
     52     -66.8329      1.00000
     53     -66.8034      1.00000
     54     -66.3369      1.00000
     55     -66.3224      1.00000
     56     -66.2789      1.00000
     57     -66.2155      1.00000
     58     -66.1861      1.00000
     59     -66.1452      1.00000
     60     -66.1214      1.00000
     61     -66.1112      1.00000
     62     -66.1065      1.00000
     63     -66.1040      1.00000
     64     -66.0771      1.00000
     65     -66.0438      1.00000
     66     -66.0347      1.00000
     67     -66.0305      1.00000
     68     -65.9847      1.00000
     69     -65.9813      1.00000
     70     -65.9758      1.00000
     71     -65.9287      1.00000
     72     -65.8442      1.00000
     73     -65.7927      1.00000
     74     -65.7481      1.00000
     75     -65.7450      1.00000
     76     -65.7255      1.00000
     77     -65.6578      1.00000
     78     -65.4355      1.00000
     79     -65.4247      1.00000
     80     -65.4170      1.00000
     81     -65.3947      1.00000
     82     -65.3899      1.00000
     83     -65.3398      1.00000
     84     -64.5462      1.00000
     85     -64.5312      1.00000
     86     -64.5010      1.00000
     87     -64.4874      1.00000
     88     -64.4815      1.00000
     89     -64.4579      1.00000
     90     -64.4402      1.00000
     91     -64.4378      1.00000
     92     -64.4133      1.00000
     93     -26.5336      1.00000
     94     -25.9362      1.00000
     95     -25.7006      1.00000
     96     -25.2334      1.00000
     97     -25.1490      1.00000
     98     -25.0316      1.00000
     99     -24.9779      1.00000
    100     -24.8779      1.00000
    101     -24.8019      1.00000
    102     -24.7199      1.00000
    103     -24.5960      1.00000
    104     -24.4342      1.00000
    105     -24.3717      1.00000
    106     -24.2200      1.00000
    107     -23.8135      1.00000
    108     -23.7739      1.00000
    109     -23.7213      1.00000
    110     -23.3740      1.00000
    111     -23.2399      1.00000
    112     -23.1994      1.00000
    113     -23.1926      1.00000
    114     -23.1154      1.00000
    115     -23.0369      1.00000
    116     -23.0211      1.00000
    117     -22.9966      1.00000
    118     -22.9854      1.00000
    119     -22.8466      1.00000
    120     -22.8213      1.00000
    121     -22.7089      1.00000
    122     -22.6568      1.00000
    123     -22.5157      1.00000
    124     -22.3965      1.00000
    125     -22.3205      1.00000
    126     -22.3162      1.00000
    127     -22.2456      1.00000
    128     -22.2286      1.00000
    129     -22.1706      1.00000
    130     -22.1587      1.00000
    131     -22.1324      1.00000
    132     -22.1254      1.00000
    133     -22.0725      1.00000
    134     -22.0366      1.00000
    135     -22.0027      1.00000
    136     -21.9613      1.00000
    137     -21.9419      1.00000
    138     -21.8987      1.00000
    139     -21.7916      1.00000
    140     -21.7354      1.00000
    141     -21.4752      1.00000
    142     -21.3236      1.00000
    143     -21.1661      1.00000
    144     -21.0654      1.00000
    145     -20.8664      1.00000
    146     -20.8151      1.00000
    147     -20.7656      1.00000
    148     -20.6893      1.00000
    149     -20.6741      1.00000
    150     -20.3643      1.00000
    151     -20.0774      1.00000
    152     -20.0348      1.00000
    153     -19.9456      1.00000
    154     -19.9101      1.00000
    155     -19.8009      1.00000
    156     -19.7066      1.00000
    157     -19.5395      1.00000
    158     -19.3059      1.00000
    159     -19.2891      1.00000
    160     -19.0139      1.00000
    161     -18.9842      1.00000
    162     -18.8407      1.00000
    163     -18.7518      1.00000
    164     -18.5074      1.00000
    165     -15.0384      1.00000
    166     -14.4077      1.00000
    167     -14.0056      1.00000
    168     -13.8033      1.00000
    169     -13.3489      1.00000
    170     -12.8486      1.00000
    171     -12.7910      1.00000
    172     -12.6256      1.00000
    173     -12.4848      1.00000
    174     -12.4060      1.00000
    175     -12.1169      1.00000
    176     -11.9420      1.00000
    177     -11.5818      1.00000
    178     -11.4995      1.00000
    179     -11.3512      1.00000
    180     -11.2914      1.00000
    181     -10.9572      1.00000
    182     -10.8385      1.00000
    183     -10.6875      1.00000
    184     -10.6350      1.00000
    185     -10.5302      1.00000
    186     -10.4448      1.00000
    187     -10.4296      1.00000
    188     -10.3052      1.00000
    189     -10.1697      1.00000
    190     -10.1173      1.00000
    191      -9.9956      1.00000
    192      -9.8878      1.00000
    193      -9.8096      1.00000
    194      -9.7358      1.00000
    195      -9.6172      1.00000
    196      -9.5776      1.00000
    197      -9.4305      1.00000
    198      -9.3266      1.00000
    199      -9.2917      1.00000
    200      -9.1728      1.00000
    201      -9.1210      1.00000
    202      -9.0493      1.00000
    203      -8.9914      1.00000
    204      -8.9423      1.00000
    205      -8.9073      1.00000
    206      -8.8824      1.00000
    207      -8.8308      1.00000
    208      -8.7732      1.00000
    209      -8.7653      1.00000
    210      -8.6580      1.00000
    211      -8.6311      1.00000
    212      -8.5874      1.00000
    213      -8.5008      1.00000
    214      -8.4700      1.00000
    215      -8.4561      1.00000
    216      -8.2525      1.00000
    217      -8.1955      1.00000
    218      -8.0437      1.00000
    219      -7.9690      1.00000
    220      -7.9514      1.00000
    221      -7.8774      1.00000
    222      -7.8442      1.00000
    223      -7.7492      1.00000
    224      -7.6800      1.00000
    225      -7.6216      1.00000
    226      -7.5912      1.00000
    227      -7.5699      1.00000
    228      -7.5268      1.00000
    229      -7.4896      1.00000
    230      -7.4333      1.00000
    231      -7.3922      1.00000
    232      -7.3678      1.00000
    233      -7.3477      1.00000
    234      -7.2763      1.00000
    235      -7.1155      1.00000
    236      -6.9739      1.00000
    237      -6.9114      1.00000
    238      -6.8542      1.00000
    239      -6.8029      1.00000
    240      -6.7650      1.00000
    241      -6.7194      1.00000
    242      -6.6807      1.00000
    243      -6.6679      1.00000
    244      -6.6025      1.00000
    245      -6.5903      1.00000
    246      -6.5266      1.00000
    247      -6.5176      1.00000
    248      -6.4432      1.00000
    249      -6.4001      1.00000
    250      -6.3618      1.00000
    251      -6.3559      1.00000
    252      -6.3145      1.00000
    253      -6.2670      1.00000
    254      -6.2401      1.00000
    255      -6.2045      1.00000
    256      -6.1891      1.00000
    257      -6.1641      1.00000
    258      -6.1082      1.00000
    259      -6.0971      1.00000
    260      -6.0798      1.00000
    261      -6.0419      1.00000
    262      -6.0180      1.00000
    263      -6.0066      1.00000
    264      -5.9838      1.00000
    265      -5.9297      1.00000
    266      -5.9010      1.00000
    267      -5.8857      1.00000
    268      -5.8585      1.00000
    269      -5.8535      1.00000
    270      -5.8207      1.00000
    271      -5.7951      1.00000
    272      -5.7696      1.00000
    273      -5.7679      1.00000
    274      -5.7204      1.00000
    275      -5.6861      1.00000
    276      -5.6312      1.00000
    277      -5.6049      1.00000
    278      -5.5895      1.00000
    279      -5.5826      1.00000
    280      -5.5599      1.00000
    281      -5.5290      1.00000
    282      -5.5116      1.00000
    283      -5.5004      1.00000
    284      -5.4535      1.00000
    285      -5.4207      1.00000
    286      -5.3860      1.00000
    287      -5.3654      1.00000
    288      -5.3625      1.00000
    289      -5.3372      1.00000
    290      -5.3180      1.00000
    291      -5.2954      1.00000
    292      -5.2833      1.00000
    293      -5.2570      1.00000
    294      -5.2470      1.00000
    295      -5.2208      1.00000
    296      -5.1904      1.00000
    297      -5.1044      1.00000
    298      -5.0361      1.00000
    299      -5.0312      1.00000
    300      -4.9968      1.00000
    301      -4.9530      1.00000
    302      -4.8632      1.00000
    303      -4.8035      1.00000
    304      -4.7558      1.00000
    305      -4.7454      1.00000
    306      -4.6975      1.00000
    307      -4.6631      1.00000
    308      -4.5845      1.00000
    309      -4.5579      1.00000
    310      -4.5171      1.00000
    311      -4.4968      1.00000
    312      -4.4508      1.00000
    313      -4.4349      1.00000
    314      -4.4237      1.00000
    315      -4.3804      1.00000
    316      -4.3628      1.00000
    317      -4.3549      1.00000
    318      -4.3438      1.00000
    319      -4.3054      1.00000
    320      -4.2510      1.00000
    321      -4.2015      1.00000
    322      -4.1807      1.00000
    323      -4.1505      1.00000
    324      -4.1223      1.00000
    325      -4.0890      1.00000
    326      -4.0589      1.00000
    327      -4.0462      1.00000
    328      -3.9886      1.00000
    329      -3.9588      1.00000
    330      -3.9260      1.00000
    331      -3.9210      1.00000
    332      -3.9106      1.00000
    333      -3.8964      1.00000
    334      -3.8691      1.00000
    335      -3.8415      1.00000
    336      -3.8331      1.00000
    337      -3.8076      1.00000
    338      -3.7917      1.00000
    339      -3.7333      1.00000
    340      -3.7173      1.00000
    341      -3.6922      1.00000
    342      -3.6600      1.00000
    343      -3.6216      1.00000
    344      -3.6026      1.00000
    345      -3.5374      1.00000
    346      -3.4891      1.00000
    347      -3.4479      1.00000
    348      -3.3947      1.00000
    349      -3.3321      1.00000
    350      -3.2348      1.00000
    351      -3.1915      1.00000
    352      -3.1674      1.00000
    353      -3.1563      1.00000
    354      -3.1006      1.00000
    355      -3.0794      1.00000
    356      -3.0500      1.00000
    357      -3.0159      1.00000
    358      -2.9454      1.00000
    359      -2.8793      1.00000
    360      -2.8644      1.00000
    361      -2.7876      1.00000
    362      -2.7612      1.00000
    363      -2.7024      1.00000
    364      -2.5821      1.00000
    365      -2.5688      1.00000
    366      -2.5441      1.00000
    367      -2.4923      1.00000
    368      -2.4699      1.00000
    369      -2.4237      1.00000
    370      -2.3869      1.00000
    371      -2.2206      1.00000
    372      -2.1862      1.00000
    373      -2.1480      1.00000
    374      -1.9930      1.00000
    375      -1.8688      1.00000
    376      -1.7976      1.00000
    377      -1.6988      1.00000
    378      -1.5040      1.00000
    379      -1.4003      1.00000
    380      -1.1464      1.00000
    381      -0.8902      1.00000
    382      -0.8748      1.00000
    383      -0.8462      1.00000
    384      -0.6545      1.00000
    385      -0.4698      1.00000
    386       1.7059      0.00000
    387       3.3956      0.00000
    388       4.0156      0.00000
    389       4.2059      0.00000
    390       4.3023      0.00000
    391       4.5490      0.00000
    392       4.7078      0.00000
    393       4.7740      0.00000
    394       4.9525      0.00000
    395       5.1015      0.00000
    396       5.1711      0.00000
    397       5.2968      0.00000
    398       5.3050      0.00000
    399       5.3730      0.00000
    400       5.4119      0.00000
    401       5.4776      0.00000
    402       5.5512      0.00000
    403       5.5747      0.00000
    404       5.6605      0.00000
    405       5.6771      0.00000
    406       5.7072      0.00000
    407       5.7645      0.00000
    408       5.8532      0.00000
    409       5.9245      0.00000
    410       5.9627      0.00000
    411       6.0453      0.00000
    412       6.0760      0.00000
    413       6.1284      0.00000
    414       6.1340      0.00000
    415       6.1485      0.00000
    416       6.1874      0.00000
    417       6.2038      0.00000
    418       6.2999      0.00000
    419       6.3813      0.00000
    420       6.4191      0.00000
    421       6.4466      0.00000
    422       6.4901      0.00000
    423       6.5404      0.00000
    424       6.5729      0.00000
    425       6.5808      0.00000
    426       6.6663      0.00000
    427       6.7609      0.00000
    428       6.8141      0.00000
    429       6.8709      0.00000
    430       6.9096      0.00000
    431       6.9147      0.00000
    432       6.9655      0.00000
    433       6.9783      0.00000
    434       7.0301      0.00000
    435       7.0601      0.00000
    436       7.1160      0.00000
    437       7.1229      0.00000
    438       7.1367      0.00000
    439       7.2000      0.00000
    440       7.2462      0.00000
    441       7.2812      0.00000
    442       7.2984      0.00000
    443       7.3253      0.00000
    444       7.3782      0.00000
    445       7.4168      0.00000
    446       7.4354      0.00000
    447       7.4673      0.00000
    448       7.4892      0.00000
    449       7.5056      0.00000
    450       7.5504      0.00000
    451       7.5571      0.00000
    452       7.6018      0.00000
    453       7.6078      0.00000
    454       7.6480      0.00000
    455       7.6694      0.00000
    456       7.7098      0.00000
    457       7.7365      0.00000
    458       7.7601      0.00000
    459       7.7999      0.00000
    460       7.8097      0.00000
    461       7.8478      0.00000
    462       7.8563      0.00000
    463       7.8872      0.00000
    464       7.9366      0.00000
    465       7.9426      0.00000
    466       7.9803      0.00000
    467       8.0088      0.00000
    468       8.0617      0.00000
    469       8.0857      0.00000
    470       8.0984      0.00000
    471       8.1151      0.00000
    472       8.1585      0.00000
    473       8.1947      0.00000
    474       8.2021      0.00000
    475       8.2100      0.00000
    476       8.2488      0.00000
    477       8.2744      0.00000
    478       8.3327      0.00000
    479       8.3468      0.00000
    480       8.3922      0.00000
    481       8.4251      0.00000
    482       8.4666      0.00000
    483       8.4834      0.00000
    484       8.5014      0.00000
    485       8.5463      0.00000
    486       8.5588      0.00000
    487       8.6670      0.00000
    488       8.6754      0.00000
    489       8.6969      0.00000
    490       8.7188      0.00000
    491       8.7883      0.00000
    492       8.8006      0.00000
    493       8.8141      0.00000
    494       8.8596      0.00000
    495       8.8976      0.00000
    496       8.9129      0.00000
    497       8.9776      0.00000
    498       8.9994      0.00000
    499       9.0247      0.00000
    500       9.0649      0.00000
    501       9.0981      0.00000
    502       9.1314      0.00000
    503       9.1781      0.00000
    504       9.1852      0.00000
    505       9.2174      0.00000
    506       9.2550      0.00000
    507       9.3007      0.00000
    508       9.3379      0.00000
    509       9.3880      0.00000
    510       9.4237      0.00000
    511       9.4383      0.00000
    512       9.5037      0.00000
    513       9.5106      0.00000
    514       9.5772      0.00000
    515       9.6006      0.00000
    516       9.6421      0.00000
    517       9.6698      0.00000
    518       9.6910      0.00000
    519       9.7507      0.00000
    520       9.8160      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
-79.891  16.174 -16.366   0.023   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.023   0.001   0.000 -73.654  -0.005  -0.029 -64.210  -0.002
  0.042   0.002   0.000  -0.005 -73.591   0.003  -0.002 -64.155
 -0.052   0.000  -0.002  -0.029   0.003 -73.628  -0.027  -0.002
  0.019   0.002   0.003 -64.210  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.155  -0.002  -0.000 -55.983
 -0.045  -0.002  -0.004  -0.027  -0.002 -64.186  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.019   0.003   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.811
  0.002   0.021  -0.040   0.003   0.029   8.319   0.011   0.036
 -0.036  -0.004  -0.014  -0.035   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.010   0.004   0.024   0.011
  0.031  -0.005   0.007  -0.010   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.035  -0.012  -0.001
  0.003  -0.003   0.069   0.018  -0.011   0.005   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.001
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.034   0.064  -0.075   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.561  -0.004  -0.013 -64.138   0.002
  0.064  -0.009   0.043  -0.004 -73.525   0.006   0.002 -64.102
 -0.075   0.011  -0.048  -0.013   0.006 -73.554  -0.017  -0.005
  0.031  -0.004   0.015 -64.138   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.102  -0.005   0.005 -55.937
 -0.067   0.011  -0.027  -0.017  -0.005 -64.124  -0.019  -0.011
  0.024  -0.003  -0.026   8.383  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.808
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.017
  0.020   0.003  -0.007  -0.008   0.035   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.034   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.088   0.043  -0.029  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.041   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.012
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.012   0.059
 -0.004   0.005   0.001  -0.018  -0.042   0.046  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.210  -0.000   0.031   0.057   0.001  -0.033  -0.062  -0.000   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.031  -0.002   2.339   0.329  -0.408  -0.375  -0.352   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.623  -0.578  -0.352  -0.679   0.619   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.578   2.835   0.438   0.619  -0.908  -0.011  -0.016   0.026   0.060  -0.015   0.043   0.082
 -0.001  -0.033   0.001  -0.375  -0.352   0.438   0.419   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.679   0.619   0.377   0.743  -0.662  -0.010  -0.020   0.017   0.003  -0.030  -0.059   0.050
  0.002  -0.000  -0.003   0.438   0.619  -0.908  -0.469  -0.662   0.989   0.012   0.017  -0.026  -0.066   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.003  -0.066  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.015  -0.051  -0.030   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.082   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.109   0.000  -0.003   0.007  -0.060   0.003  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.039
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.492  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.199   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.317   0.199   0.289  -0.346  -0.005  -0.008   0.010   0.091  -0.042   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.199   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.199   0.289  -0.346  -0.219  -0.319   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.042  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.035  -0.092   0.014  -0.038   0.100  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.018
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -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      0.3068: real time      0.3076
    STRESS:  cpu time      3.0721: real time      3.0800
    FORCOR:  cpu time      0.4209: real time      0.4219
    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   999.88313   999.88313   999.88313
  Ewald    2332.37583   -92.77368 -5443.78033  -155.33741   580.67217 -1671.48421
  Hartree 25118.53291 23015.29552 18297.72761  -208.74448   547.30302 -1622.69044
  E(xc)   -4579.30272 -4579.34638 -4578.23203    -0.55238     0.34851    -0.32818
  Local  -42841.56566-38316.85053-28247.71935   365.80111 -1128.42996  3290.39582
  n-local   444.30560   431.35357   421.13226     8.51155    -5.24799     3.74583
  augment  3755.59721  3756.49879  3758.26157    -0.74147    -0.44084     1.26551
  Kinetic 14770.19267 14786.00924 14792.88143    -8.86651     5.89279    -0.82933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01898     0.06967     0.15428     0.07042     0.09769     0.07499
  in kB       0.01328     0.04876     0.10797     0.04929     0.06837     0.05248
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.31
      direct lattice vectors                 reciprocal lattice vectors
    13.685238036  0.207427351  0.076976029     0.072448574  0.041123079 -0.000078431
    -6.663067041 11.738428500 -0.119703153    -0.001284116  0.084468319  0.000680641
     0.079244218 -0.112658431 14.130546818    -0.000405541  0.000491533  0.070774863

  length of vectors
    13.687026394 13.498203394 14.131218098     0.083306120  0.084480821  0.070777731


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.234E+03 0.114E+03   0.309E+03 -.236E+03 -.117E+03   -.131E+01 0.204E+01 0.286E+01
   -.113E+02 0.402E+03 0.304E+03   0.444E+01 -.402E+03 -.303E+03   0.688E+01 -.382E+00 -.113E+01
   -.629E+02 -.241E+03 -.182E+03   0.623E+02 0.252E+03 0.184E+03   0.604E+00 -.116E+02 -.206E+01
   -.319E+03 -.154E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.202E+01 -.376E+01 -.873E+00
   0.170E+03 0.218E+03 -.174E+03   -.166E+03 -.219E+03 0.171E+03   -.358E+01 0.138E+01 0.365E+01
   0.930E+02 -.570E+03 -.343E+03   -.954E+02 0.575E+03 0.345E+03   0.243E+01 -.466E+01 -.207E+01
   -.254E+03 -.134E+03 0.207E+03   0.256E+03 0.136E+03 -.209E+03   -.218E+01 -.180E+01 0.162E+01
   0.531E+01 0.335E+03 0.282E+03   -.155E+02 -.327E+03 -.273E+03   0.101E+02 -.814E+01 -.898E+01
   0.542E+02 0.303E+03 0.185E+03   -.536E+02 -.301E+03 -.183E+03   -.541E+00 -.145E+01 -.227E+01
   -.139E+03 -.234E+03 0.143E+03   0.137E+03 0.227E+03 -.144E+03   0.181E+01 0.636E+01 0.144E+01
   0.284E+02 0.285E+03 0.135E+03   -.164E+02 -.287E+03 -.136E+03   -.120E+02 0.207E+01 0.165E+01
   -.201E+03 -.415E+02 -.250E+03   0.209E+03 0.347E+02 0.248E+03   -.790E+01 0.678E+01 0.203E+01
   0.750E+00 -.286E+03 -.158E+03   -.600E+01 0.282E+03 0.159E+03   0.525E+01 0.396E+01 -.216E+00
   0.215E+03 -.528E+02 0.273E+03   -.216E+03 0.548E+02 -.265E+03   0.120E+01 -.207E+01 -.835E+01
   -.230E+03 -.134E+03 0.171E+03   0.229E+03 0.134E+03 -.178E+03   0.123E+01 -.224E+00 0.683E+01
   0.276E+02 0.248E+03 0.240E+03   -.237E+02 -.253E+03 -.241E+03   -.391E+01 0.534E+01 0.183E+01
   -.311E+03 0.259E+03 -.244E+03   0.312E+03 -.261E+03 0.249E+03   -.268E+00 0.210E+01 -.563E+01
   -.272E+03 0.826E+02 -.227E+03   0.272E+03 -.867E+02 0.219E+03   0.198E+00 0.409E+01 0.777E+01
   0.374E+03 -.255E+03 0.382E+03   -.373E+03 0.259E+03 -.371E+03   -.131E+01 -.347E+01 -.107E+02
   0.342E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.278E+01 0.747E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.894E+01 -.794E+00 -.199E+01
   0.436E+03 0.211E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.601E+01 -.629E+01 -.587E+01
   0.883E+02 -.273E+03 -.305E+03   -.874E+02 0.271E+03 0.293E+03   -.889E+00 0.272E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.115E+03   0.140E+01 -.963E+00 -.568E+01
   0.979E+02 0.477E+02 -.928E+02   -.951E+02 -.520E+02 0.897E+02   -.289E+01 0.452E+01 0.331E+01
   -.546E+02 -.120E+03 -.780E+02   0.590E+02 0.122E+03 0.745E+02   -.455E+01 -.171E+01 0.363E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.397E+01 -.290E+01 -.319E+01
   0.845E+02 -.792E+02 0.981E+02   -.850E+02 0.793E+02 -.104E+03   0.583E+00 -.110E+00 0.646E+01
   -.159E+03 0.818E+02 -.134E+03   0.160E+03 -.811E+02 0.140E+03   -.461E+00 -.750E+00 -.630E+01
   -.715E+02 0.133E+03 -.106E+03   0.675E+02 -.132E+03 0.101E+03   0.422E+01 -.122E+01 0.566E+01
   -.668E+02 0.789E+02 -.116E+03   0.660E+02 -.795E+02 0.115E+03   0.826E+00 0.649E+00 0.128E+01
   0.409E+01 0.179E+03 0.110E+03   -.348E+01 -.180E+03 -.105E+03   -.667E+00 0.642E+00 -.523E+01
   -.148E+03 -.118E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.278E+01 -.478E+01 -.154E+01
   -.128E+03 -.443E+02 0.808E+02   0.129E+03 0.419E+02 -.803E+02   -.105E+01 0.254E+01 -.481E+00
   0.141E+03 0.125E+02 -.999E+02   -.135E+03 -.177E+02 0.982E+02   -.604E+01 0.539E+01 0.169E+01
   0.488E+02 -.860E+02 0.889E+02   -.469E+02 0.857E+02 -.951E+02   -.202E+01 0.322E+00 0.655E+01
   0.815E+02 0.997E+02 -.601E+02   -.797E+02 -.951E+02 0.623E+02   -.178E+01 -.481E+01 -.222E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.170E+01 -.255E+01
   0.722E+02 0.473E+02 -.378E+03   -.651E+02 -.573E+02 0.386E+03   -.708E+01 0.101E+02 -.801E+01
   0.738E+02 0.124E+02 -.345E+03   -.546E+02 -.388E+00 0.366E+03   -.193E+02 -.120E+02 -.216E+02
   0.369E+01 -.185E+03 0.420E+03   0.111E+02 0.189E+03 -.445E+03   -.148E+02 -.384E+01 0.249E+02
   0.111E+03 0.957E+02 0.362E+03   -.113E+03 -.802E+02 -.387E+03   0.240E+01 -.156E+02 0.251E+02
   0.406E+02 -.136E+03 -.294E+03   -.169E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.938E+02 -.117E+03 0.272E+03   0.115E+03 0.980E+02 -.289E+03   -.209E+02 0.193E+02 0.172E+02
   0.809E+02 -.160E+03 -.188E+03   -.515E+02 0.178E+03 0.193E+03   -.296E+02 -.181E+02 -.473E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.177E+02 0.259E+01
   0.196E+03 -.188E+03 0.129E+03   -.211E+03 0.209E+03 -.128E+03   0.146E+02 -.217E+02 -.991E+00
   -.210E+03 -.504E+02 -.281E+03   0.215E+03 0.384E+02 0.304E+03   -.579E+01 0.121E+02 -.229E+02
   -.649E+02 -.118E+03 0.301E+03   0.861E+02 0.104E+03 -.322E+03   -.212E+02 0.147E+02 0.212E+02
   -.551E+02 0.510E+02 -.364E+03   0.369E+02 -.327E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.639E+02 0.198E+01 0.358E+03   0.397E+02 -.115E+02 -.377E+03   0.243E+02 0.953E+01 0.187E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.292E+02
   -.933E+02 0.574E+02 0.146E+03   0.728E+02 -.622E+02 -.151E+03   0.206E+02 0.481E+01 0.466E+01
   0.957E+02 0.117E+03 -.330E+03   -.113E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.113E+03 0.160E+03 0.432E+03   -.117E+03 -.169E+03 -.456E+03   0.399E+01 0.871E+01 0.245E+02
   -.146E+03 -.631E+02 -.239E+03   0.143E+03 0.609E+02 0.261E+03   0.286E+01 0.224E+01 -.221E+02
   -.201E+02 -.214E+03 -.170E+03   0.139E+02 0.217E+03 0.182E+03   0.624E+01 -.251E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.293E+02 0.253E+01
   -.712E+02 0.497E+03 0.724E+02   0.895E+02 -.524E+03 -.686E+02   -.184E+02 0.271E+02 -.382E+01
   -.363E+03 -.266E+03 0.747E+02   0.369E+03 0.294E+03 -.677E+02   -.676E+01 -.278E+02 -.699E+01
   0.367E+03 -.200E+02 0.996E+02   -.393E+03 -.160E+01 -.952E+02   0.264E+02 0.217E+02 -.443E+01
   -.188E+03 0.348E+03 0.209E+02   0.221E+03 -.364E+03 -.138E+02   -.332E+02 0.164E+02 -.705E+01
   0.380E+03 -.124E+03 -.925E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.244E+02
   -.688E+02 0.384E+03 -.790E+02   0.908E+02 -.403E+03 0.965E+02   -.221E+02 0.192E+02 -.176E+02
   0.131E+03 -.392E+03 0.759E+02   -.155E+03 0.406E+03 -.967E+02   0.247E+02 -.135E+02 0.209E+02
   -.402E+03 0.110E+03 -.598E+01   0.428E+03 -.977E+02 -.824E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.126E+02 0.235E+01
   0.645E+02 -.395E+03 0.258E+02   -.914E+02 0.414E+03 -.407E+02   0.270E+02 -.184E+02 0.149E+02
   -.342E+03 -.296E+03 -.238E+03   0.357E+03 0.313E+03 0.254E+03   -.153E+02 -.179E+02 -.159E+02
   -.399E+03 0.535E+01 -.236E+02   0.428E+03 0.128E+02 0.130E+02   -.291E+02 -.182E+02 0.105E+02
   0.302E+03 0.322E+03 -.225E+02   -.309E+03 -.352E+03 0.127E+02   0.788E+01 0.301E+02 0.984E+01
   0.142E+03 0.180E+03 0.115E+03   -.143E+03 -.183E+03 -.124E+03   0.100E+01 0.274E+01 0.898E+01
   0.559E+02 0.203E+03 0.144E+03   -.783E+02 -.196E+03 -.141E+03   0.225E+02 -.758E+01 -.329E+01
   -.105E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.960E+01 -.968E+01 -.804E+01
   -.877E+02 -.424E+03 -.444E+03   0.920E+02 0.438E+03 0.463E+03   -.418E+01 -.136E+02 -.194E+02
   0.287E+03 0.245E+03 -.347E+03   -.315E+03 -.229E+03 0.368E+03   0.276E+02 -.154E+02 -.206E+02
   -.140E+03 0.247E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.747E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.465E+03   -.814E+01 0.223E+01 0.292E+02
   0.393E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.679E+01 0.451E+00 -.305E+02
   0.723E+02 0.403E+03 0.279E+03   -.737E+02 -.423E+03 -.292E+03   0.136E+01 0.199E+02 0.122E+02
   0.171E+03 0.101E+03 -.287E+03   -.186E+03 -.111E+03 0.319E+03   0.153E+02 0.968E+01 -.320E+02
   -.135E+03 -.138E+03 0.344E+03   0.152E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.245E+02
   -.338E+03 -.831E+02 0.438E+03   0.356E+03 0.837E+02 -.462E+03   -.181E+02 -.570E+00 0.240E+02
   0.228E+02 -.174E+03 -.370E+03   0.169E+01 0.180E+03 0.397E+03   -.246E+02 -.612E+01 -.281E+02
   0.955E+02 0.313E+03 0.425E+03   -.103E+03 -.328E+03 -.448E+03   0.750E+01 0.154E+02 0.224E+02
   0.227E+03 -.874E+02 0.403E+03   -.216E+03 0.109E+03 -.421E+03   -.107E+02 -.219E+02 0.181E+02
   -.214E+03 0.583E+02 -.391E+03   0.203E+03 -.774E+02 0.411E+03   0.113E+02 0.192E+02 -.198E+02
   0.237E+03 -.598E+02 0.285E+03   -.235E+03 0.861E+02 -.301E+03   -.168E+01 -.264E+02 0.160E+02
   0.532E+02 0.429E+02 0.315E+03   -.338E+02 -.239E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.856E+02 -.478E+02 -.344E+03   0.704E+02 0.291E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.213E+03 0.922E+02 -.290E+03   0.212E+03 -.119E+03 0.305E+03   0.118E+01 0.264E+02 -.153E+02
   0.341E+03 -.348E+03 0.131E+03   -.363E+03 0.365E+03 -.139E+03   0.213E+02 -.166E+02 0.850E+01
   0.259E+03 -.516E+03 0.916E+02   -.268E+03 0.535E+03 -.964E+02   0.821E+01 -.188E+02 0.477E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.111E+01 0.845E+01 0.569E+01
   -.402E+03 0.229E+02 -.186E+03   0.419E+03 -.244E+02 0.181E+03   -.169E+02 0.149E+01 0.512E+01
   0.123E+03 0.153E+03 -.698E+02   -.128E+03 -.149E+03 0.431E+02   0.479E+01 -.343E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.307E+03 -.242E+03 0.796E+02   0.213E+02 0.137E+02 0.224E+02
   -.307E+03 -.503E+02 -.706E+02   0.325E+03 0.570E+02 0.463E+02   -.179E+02 -.678E+01 0.243E+02
   -.319E+03 -.300E+02 -.376E+02   0.334E+03 0.428E+02 0.872E+01   -.149E+02 -.128E+02 0.290E+02
   0.124E+03 -.249E+03 -.450E+02   -.131E+03 0.259E+03 0.174E+02   0.672E+01 -.103E+02 0.277E+02
   0.446E+03 0.266E+02 0.769E+02   -.463E+03 -.355E+02 -.506E+02   0.165E+02 0.888E+01 -.263E+02
   -.178E+03 0.362E+03 0.413E+02   0.184E+03 -.375E+03 -.138E+02   -.694E+01 0.137E+02 -.276E+02
   0.240E+03 0.170E+02 0.197E+03   -.248E+03 -.200E+02 -.194E+03   0.851E+01 0.307E+01 -.307E+01
   0.283E+03 0.322E+02 0.211E+01   -.311E+03 -.435E+02 -.633E+01   0.281E+02 0.113E+02 0.422E+01
   -.288E+03 0.358E+03 -.107E+03   0.303E+03 -.377E+03 0.115E+03   -.152E+02 0.182E+02 -.783E+01
   -.178E+03 0.450E+03 -.562E+02   0.186E+03 -.473E+03 0.621E+02   -.728E+01 0.232E+02 -.586E+01
   -.267E+03 -.328E+03 0.911E+02   0.279E+03 0.334E+03 -.667E+02   -.119E+02 -.592E+01 -.244E+02
   -.273E+03 -.262E+03 0.852E+02   0.293E+03 0.276E+03 -.645E+02   -.201E+02 -.141E+02 -.208E+02
   0.395E+02 -.318E+02 -.103E+03   -.479E+02 0.220E+02 0.106E+03   0.840E+01 0.978E+01 -.344E+01
 -----------------------------------------------------------------------------------------------
   0.128E+00 -.459E+01 0.875E+01   0.568E-12 0.824E-12 -.141E-11   -.165E+00 0.496E+01 -.887E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04581      8.03000      9.61762        -0.001904      0.010581     -0.012052
     -1.35997      5.19721      7.70049        -0.000430     -0.013801      0.006802
     12.09772      2.88910      1.48018        -0.002615     -0.004414      0.029408
      3.10245      7.83823      7.89093         0.016995      0.000356     -0.006729
      3.97473      3.98911      6.25320         0.006883     -0.009441      0.007167
     -1.27866     10.44266     10.87707         0.003569     -0.007895     -0.007925
      8.43559      6.71148      3.12393         0.009836      0.015668      0.010170
      8.34431      1.50096      3.11625         0.009975      0.013295      0.019923
      8.56496      9.10841     12.78320         0.005654      0.007681      0.018918
     -3.77244     11.50805     12.67813        -0.025893      0.010769      0.014229
      5.52445      8.87141     12.61828         0.004088      0.010126     -0.015050
      8.48676      9.30166      1.70434         0.018566     -0.012092     -0.043040
      1.61390      2.84104      1.56075         0.003591      0.000061      0.013058
     -1.38766      2.58432     12.56767         0.002059     -0.010615     -0.022986
      9.83395      4.17741      3.24487        -0.067060     -0.015791     -0.020914
      5.36696      1.38422      3.00903         0.019460     -0.008800      0.005830
      1.62167      5.11788     10.94741        -0.001013     -0.025956      0.035084
      8.59756      1.29785      6.15809         0.006636      0.006982     -0.001344
     -1.33907     10.56948      7.75543         0.005022     -0.004599     -0.021180
      5.45724      6.79868      3.14173        -0.006540      0.016242      0.010233
      1.77248     10.60770     10.93588         0.003549     -0.015963     -0.002022
     -2.78104      7.78828     10.76907         0.000203     -0.013340     -0.014421
      8.47978      6.54685      6.33469         0.004192      0.002326     -0.000892
     -1.46653      5.02723     10.85263        -0.007921      0.002802     -0.011575
      5.49963      1.43183      6.25897        -0.003735      0.006640     -0.004963
      5.45849      6.66433      6.40086        -0.003763     -0.009692     -0.009792
     -2.88112      7.80102      7.58800        -0.007500      0.006230     -0.005149
      3.83200      4.11724      3.09041         0.012361     -0.006280     -0.005193
      3.19251      7.80710     11.02612         0.007421     -0.010792     -0.016021
     10.09422      4.06429      6.39496         0.009077      0.001227      0.005455
      2.94976      0.11427      1.80576         0.013827     -0.020188      0.019702
      1.66040      5.17026      7.73388         0.002134     -0.001984      0.001978
      1.80456     10.52479      7.72758         0.007607     -0.025164      0.011559
      1.86158      2.63008     12.61943         0.000948      0.005604     -0.002975
      5.26225      9.32063      1.55472        -0.012293     -0.008293     -0.005338
      4.21157     11.70862     12.36372         0.007108      0.003101     -0.006786
     10.72873      0.27569      1.38561         0.001199      0.012434      0.008839
     11.97018      1.13533      1.44041         0.017358     -0.022683     -0.014026
     -1.31056      8.75928     10.76025         0.014569      0.016574     -0.004221
     -0.05090      5.29644     11.34179        -0.001399      0.010322      0.010963
     -1.87615      6.62691      7.15936         0.016845     -0.008851     -0.002508
      2.22467      6.55380      7.32886        -0.006759     -0.002599      0.003318
      6.93541      1.65774      6.71210         0.009843     -0.011538      0.009977
      5.01035     10.47089     12.07088        -0.006574     -0.008379     -0.007945
      6.69533      9.71964      1.69363        -0.015321      0.014112      0.021026
     -5.18016     10.52521     12.63723         0.027880     -0.005865     -0.008028
      8.49051      3.07677      3.22612         0.032437      0.002229     -0.006571
      4.87294      5.24503      6.76441         0.009704      0.003233      0.009511
      4.72563      3.00059      2.59826        -0.000100      0.012160     -0.008686
      2.40136      9.03016     11.41059        -0.010643      0.000746     -0.006094
      0.36279     10.33396      7.32085         0.012194     -0.004652     -0.014902
      9.18316      5.08961      7.08005         0.005002     -0.006533      0.000838
      0.33701      2.52636     12.49751         0.015410     -0.012095     -0.011136
      2.12719      1.33773      2.23490         0.004806     -0.000193     -0.000249
      6.96071      6.53641      2.44408         0.028834     -0.011274     -0.003506
     11.17995      3.29047      2.67842        -0.014054      0.031884      0.031755
     -2.40514     10.90407     11.86965        -0.037216     -0.006301      0.016427
     -1.94428      3.66249     11.28860        -0.016735     -0.008252     -0.012784
     -2.17299      3.96691      7.04167        -0.003840      0.001664      0.009130
      4.55567      7.66472      7.17024        -0.001806      0.000276      0.002816
      4.87066      0.18419      6.83531        -0.000411      0.028119     -0.015974
      4.56165      7.77534     11.63933         0.000076     -0.011327      0.012901
      4.75809      8.32118      2.57775         0.006135     -0.001408      0.009349
      4.26159      0.13039      2.60401         0.027737      0.012348     -0.010020
     -4.13197      7.64217      6.74777        -0.011315      0.008676     -0.015292
      2.34246      3.77450     11.70725        -0.021243      0.001740     -0.000327
      2.40799      4.02433      2.60489        -0.004004      0.009441     -0.002721
      2.90116     11.76544     11.61904        -0.015963      0.016436      0.005914
      8.85938      8.25034      2.99522        -0.017728      0.016617      0.001294
      2.47459     11.66382      6.99916        -0.017065      0.003370     -0.021068
      2.48142      4.13045      6.93772        -0.000944     -0.010227     -0.005037
     -4.08711      8.34415     11.61376        -0.041168      0.013519      0.054194
      9.51156      0.84019      2.04572        -0.001108      0.025483     -0.004591
     -0.06202      2.98619      1.64879         0.000441      0.000018     -0.020000
      0.18335     10.86226     11.39573         0.058044     -0.022908      0.004605
     -2.39879      6.12682     11.24865         0.007029     -0.033508     -0.001668
      0.22171      5.04767      7.20611        -0.007221      0.003834     -0.003363
      2.55447      9.20745      7.26776        -0.001737     -0.019332     -0.008576
      4.64296      2.64898      6.83661        -0.007297     -0.003382      0.008275
      7.12179      8.49131     12.40267        -0.007690     -0.005000      0.009238
      4.36487     10.63378      1.92182        -0.011396      0.017316      0.010088
      2.51501      1.36444     12.13190         0.004102     -0.013574     -0.006297
      9.50904      5.68282      2.52428         0.007332      0.044261      0.002940
      6.83203      6.76446      7.00102        -0.027555     -0.003937      0.003572
      6.95273      1.06138      2.47532        -0.003125      0.041899      0.006554
     -2.18580      9.10340      7.25601        -0.011541     -0.022098      0.000706
      2.45031      6.54843     11.38810        -0.005939      0.016752     -0.001092
      4.36267      5.49131      2.78762        -0.001779     -0.007081     -0.009626
     11.68798      1.20268     12.25189        -0.023185     -0.036485     -0.013601
     -4.49571     10.62312      2.06059        -0.003139      0.012058      0.019881
      9.60944      2.64886      6.65070         0.003532      0.013540      0.004016
     11.65906      3.21222     14.16240         0.006460     -0.008875      0.018583
     -1.52365     10.98880      9.37425        -0.009839     -0.010197     -0.000842
     -1.38388      4.97323      9.27970        -0.002528      0.008449     -0.009091
      3.42649      7.79293      9.45698         0.004259     -0.006302      0.027455
      5.36185      1.50898      4.76932        -0.002343     -0.015402     -0.022199
      4.83520      8.93490      0.15153         0.017257      0.010782      0.001872
      3.28829      0.21103      0.32959        -0.004061     -0.007498      0.001602
     10.34188      4.38984      4.95943         0.026098      0.008591      0.032754
      5.31201      6.91010      4.93278         0.003456     -0.009293     -0.002212
     -3.18590      7.59002      9.04565        -0.009062     -0.001288     -0.007125
      1.78749      4.88484      9.19222        -0.003379     -0.004189     -0.023373
      3.76192      3.99939      4.68064         0.004961      0.000794     -0.002353
      3.74546     11.61915     13.90991         0.009212      0.000219      0.002922
     -4.78141      8.55851      0.06525        -0.026775      0.022915      0.003369
      8.65303      0.80054      4.53131         0.021691      0.033130     -0.017827
      2.04455     10.65811      9.20900        -0.013728      0.015433      0.013653
      2.25749      2.97853     14.05399        -0.010697      0.000466     -0.023621
      8.21390      6.34187      4.69996        -0.004585     -0.023902     -0.004958
 -----------------------------------------------------------------------------------
    total drift:                               -0.037064      0.377105     -0.119883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03337374 eV

  energy  without entropy=    -1004.03337374  energy(sigma->0) =    -1004.03337374
 
 d Force = 0.2923163E-03[ 0.169E-03, 0.415E-03]  d Energy = 0.2525504E-03 0.398E-04
 d Force =-0.6073901E+00[-0.607E+00,-0.608E+00]  d Ewald  =-0.5973923E+00-0.100E-01


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


    POTLOK:  cpu time      2.2303: real time      2.2360


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


 stress matrix after NEB project (eV)
      0.01898      0.07095      0.07499
      0.07042      0.06967      0.09778
      0.07543      0.09769      0.15428
  FORCES: max atom, RMS     0.071998    0.025543
  FORCE total and by dimension    0.266679    0.067060
  Stress total and by dimension    0.263492    0.154281


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47045.29 KBytes
  max/ min on nodes  :       1798.29       1009.12

    ORTHCH:  cpu time      0.1791: real time      0.1797
    POTLOK:  cpu time      2.2565: real time      2.2622
    EDDIAG:  cpu time      0.5370: real time      0.5383
     LOOP+:  cpu time    220.9558: real time    221.5567


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.7289: real time      2.7361
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7360: real time      2.7432

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.6064021E-02  (-0.9707122E-01)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597842 magnetization       0.0668046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66431.86144230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82466353
  PAW double counting   =     84694.14338071   -92128.50450752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.11139546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02730969 eV

  energy without entropy =    -1004.02730969  energy(sigma->0) =    -1004.02730969


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




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


    TRIAL :  cpu time      3.1390: real time      3.1471
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1399: real time      3.1485

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.5663653E-02  (-0.5663652E-02)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597842 magnetization       0.0668046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66431.86144230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82466353
  PAW double counting   =     84694.14338071   -92128.50450752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.11705912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03297335 eV

  energy without entropy =    -1004.03297335  energy(sigma->0) =    -1004.03297335


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




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


    TRIAL :  cpu time      3.5033: real time      3.5125
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5044: real time      3.5139

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.2693666E-03  (-0.2693673E-03)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597842 magnetization       0.0668046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66431.86144230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82466353
  PAW double counting   =     84694.14338071   -92128.50450752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.11732848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03324271 eV

  energy without entropy =    -1004.03324271  energy(sigma->0) =    -1004.03324271


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




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


    TRIAL :  cpu time      3.3624: real time      3.3710
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3637: real time      3.3724

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.2298859E-04  (-0.2298833E-04)
 number of electron     770.9999906 magnetization       1.0000000
 augmentation part      164.1597842 magnetization       0.0668046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66431.86144230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82466353
  PAW double counting   =     84694.14338071   -92128.50450752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.11735147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03326570 eV

  energy without entropy =    -1004.03326570  energy(sigma->0) =    -1004.03326570


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




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


    TRIAL :  cpu time      3.4967: real time      3.5059
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1580: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      3.6560: real time      3.6656

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.2806948E-05  (-0.2807085E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1604792 magnetization       0.0666534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66431.86144230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82466353
  PAW double counting   =     84694.14338071   -92128.50450752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.11735428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03326851 eV

  energy without entropy =    -1004.03326851  energy(sigma->0) =    -1004.03326851


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.7614: real time      1.7660
    TRIAL :  cpu time      1.9974: real time      2.0028
    CORREC:  cpu time      3.1722: real time      3.1806
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5473: real time      7.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3066045E-03  (-0.1472739E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1595363 magnetization       0.0666283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66433.34142534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90212844
  PAW double counting   =     84690.74830987   -92125.08462155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.73934468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03296190 eV

  energy without entropy =    -1004.03296190  energy(sigma->0) =    -1004.03296190


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      1.7600: real time      1.7646
    TRIAL :  cpu time      2.0267: real time      2.0322
    CORREC:  cpu time      3.2575: real time      3.2660
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6615: real time      7.6821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594712E-04  (-0.7440748E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1588609 magnetization       0.0665537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66433.13589217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89295901
  PAW double counting   =     84690.65106412   -92124.90651275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.01658742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03297785 eV

  energy without entropy =    -1004.03297785  energy(sigma->0) =    -1004.03297785


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4606
    SETDIJ:  cpu time      1.7843: real time      1.7887
    TRIAL :  cpu time      2.0018: real time      2.0073
    CORREC:  cpu time      3.1909: real time      3.1995
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5964: real time      7.6167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7613336E-04  (-0.2412203E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1584628 magnetization       0.0666268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.70918384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86451836
  PAW double counting   =     84691.59247802   -92125.90831491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.35454298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03305398 eV

  energy without entropy =    -1004.03305398  energy(sigma->0) =    -1004.03305398


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7677: real time      1.7722
    TRIAL :  cpu time      2.0308: real time      2.0364
    CORREC:  cpu time      3.2228: real time      3.2314
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6388: real time      7.6594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2401718E-04  (-0.1317002E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1580067 magnetization       0.0667003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.58408711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85674204
  PAW double counting   =     84691.83480453   -92126.15693304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46559578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03307800 eV

  energy without entropy =    -1004.03307800  energy(sigma->0) =    -1004.03307800


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      1.7943: real time      1.7989
    TRIAL :  cpu time      2.0054: real time      2.0108
    CORREC:  cpu time      3.2104: real time      3.2188
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.6285: real time      7.6486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380953E-04  (-0.2303117E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1583648 magnetization       0.0667317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.49614730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85229597
  PAW double counting   =     84691.90517512   -92126.21068892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.56571804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03309181 eV

  energy without entropy =    -1004.03309181  energy(sigma->0) =    -1004.03309181


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




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


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.7658: real time      1.7703
    TRIAL :  cpu time      2.0282: real time      2.0337
    CORREC:  cpu time      3.2103: real time      3.2189
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6208: real time      7.6413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2140382E-04  (-0.8927578E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1582861 magnetization       0.0667022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.55929828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85525524
  PAW double counting   =     84692.03920859   -92126.39877218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.45149794
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03311322 eV

  energy without entropy =    -1004.03311322  energy(sigma->0) =    -1004.03311322


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.7624: real time      1.7669
    TRIAL :  cpu time      2.0149: real time      2.0203
    CORREC:  cpu time      3.3939: real time      3.4027
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.7882: real time      7.8087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182144E-04  (-0.8918958E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1585777 magnetization       0.0666364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.50920985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85390997
  PAW double counting   =     84691.96902999   -92126.31325569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.51559081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03312504 eV

  energy without entropy =    -1004.03312504  energy(sigma->0) =    -1004.03312504


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4662
    SETDIJ:  cpu time      1.7860: real time      1.7905
    TRIAL :  cpu time      2.0140: real time      2.0210
    CORREC:  cpu time      3.2331: real time      3.2410
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6577: real time      7.6811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133102E-04  (-0.4724284E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1594935 magnetization       0.0666090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.45840470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85268019
  PAW double counting   =     84691.84597155   -92126.17515348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.58022128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03313637 eV

  energy without entropy =    -1004.03313637  energy(sigma->0) =    -1004.03313637


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4587
    SETDIJ:  cpu time      1.7645: real time      1.7687
    TRIAL :  cpu time      2.0136: real time      2.0186
    CORREC:  cpu time      3.1718: real time      3.1795
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5676: real time      7.5860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6533766E-05  (-0.4743682E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602149 magnetization       0.0666239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.52038984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85564005
  PAW double counting   =     84691.86107240   -92126.23047653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.48098034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03314290 eV

  energy without entropy =    -1004.03314290  energy(sigma->0) =    -1004.03314290


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7669: real time      1.7710
    TRIAL :  cpu time      2.0670: real time      2.0722
    CORREC:  cpu time      3.1972: real time      3.2050
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6489: real time      7.6678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5084352E-05  (-0.3361581E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1603115 magnetization       0.0666574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.57459915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85806782
  PAW double counting   =     84691.89105714   -92126.28994326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.39972189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03314799 eV

  energy without entropy =    -1004.03314799  energy(sigma->0) =    -1004.03314799


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.7601: real time      1.7643
    TRIAL :  cpu time      2.0042: real time      2.0091
    CORREC:  cpu time      3.2661: real time      3.2740
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.6535: real time      7.6725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3264126E-05  (-0.1231449E-05)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602241 magnetization       0.0666763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.55408602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85742464
  PAW double counting   =     84691.85716564   -92126.24056601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43508086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315125 eV

  energy without entropy =    -1004.03315125  energy(sigma->0) =    -1004.03315125


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5307: real time      0.5320
    SETDIJ:  cpu time      1.7596: real time      1.7637
    TRIAL :  cpu time      2.0229: real time      2.0279
    CORREC:  cpu time      3.1786: real time      3.1864
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6513: real time      7.6703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6543123E-06  (-0.8032793E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602017 magnetization       0.0666856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.53725191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85679246
  PAW double counting   =     84691.84277421   -92126.21104860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46640942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315190 eV

  energy without entropy =    -1004.03315190  energy(sigma->0) =    -1004.03315190


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4577
    SETDIJ:  cpu time      1.7634: real time      1.7675
    TRIAL :  cpu time      2.0323: real time      2.0373
    CORREC:  cpu time      3.1962: real time      3.2040
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6073: real time      7.6263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2459710E-06  (-0.4528253E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602328 magnetization       0.0666828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.54171570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85694936
  PAW double counting   =     84691.85728873   -92126.22163016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46603525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315166 eV

  energy without entropy =    -1004.03315166  energy(sigma->0) =    -1004.03315166


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4806
    SETDIJ:  cpu time      1.7716: real time      1.7757
    TRIAL :  cpu time      2.0219: real time      2.0269
    CORREC:  cpu time      3.2195: real time      3.2273
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6515: real time      7.6706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1983572E-06  (-0.2618785E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602270 magnetization       0.0666811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.55333562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85737785
  PAW double counting   =     84691.87634562   -92126.24484863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.45068204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315146 eV

  energy without entropy =    -1004.03315146  energy(sigma->0) =    -1004.03315146


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.7760: real time      1.7801
    TRIAL :  cpu time      2.0268: real time      2.0318
    CORREC:  cpu time      3.2184: real time      3.2263
    CHARGE:  cpu time      0.1586: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6390: real time      7.6580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1738226E-06  (-0.2195823E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602161 magnetization       0.0666794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.55703273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85750067
  PAW double counting   =     84691.88575737   -92126.25458350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44678445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315129 eV

  energy without entropy =    -1004.03315129  energy(sigma->0) =    -1004.03315129


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4767
    SETDIJ:  cpu time      1.7812: real time      1.7855
    TRIAL :  cpu time      2.0298: real time      2.0348
    CORREC:  cpu time      3.1506: real time      3.1583
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5966: real time      7.6154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1169828E-06  (-0.1959387E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1602051 magnetization       0.0666781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.55906085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85755816
  PAW double counting   =     84691.89280335   -92126.26124759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44519559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315117 eV

  energy without entropy =    -1004.03315117  energy(sigma->0) =    -1004.03315117


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.7782: real time      1.7824
    TRIAL :  cpu time      2.0058: real time      2.0107
    CORREC:  cpu time      3.1703: real time      3.1780
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5728: real time      7.5915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7341441E-07  (-0.1787277E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601958 magnetization       0.0666773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56051659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85759327
  PAW double counting   =     84691.89874025   -92126.26664923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44431015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315110 eV

  energy without entropy =    -1004.03315110  energy(sigma->0) =    -1004.03315110


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4729
    SETDIJ:  cpu time      1.7779: real time      1.7821
    TRIAL :  cpu time      2.0071: real time      2.0120
    CORREC:  cpu time      3.1822: real time      3.1900
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5984: real time      7.6170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4160393E-07  (-0.1659420E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601881 magnetization       0.0666768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56182111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85762203
  PAW double counting   =     84691.90411291   -92126.27152714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44352910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315105 eV

  energy without entropy =    -1004.03315105  energy(sigma->0) =    -1004.03315105


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.7822: real time      1.7864
    TRIAL :  cpu time      2.0149: real time      2.0199
    CORREC:  cpu time      3.1967: real time      3.2045
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.6120: real time      7.6307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1520675E-07  (-0.1564689E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601816 magnetization       0.0666766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56305446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85764765
  PAW double counting   =     84691.90907920   -92126.27605709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44275769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315104 eV

  energy without entropy =    -1004.03315104  energy(sigma->0) =    -1004.03315104


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5094: real time      0.5106
    SETDIJ:  cpu time      1.7735: real time      1.7777
    TRIAL :  cpu time      2.0267: real time      2.0317
    CORREC:  cpu time      3.1537: real time      3.1614
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6224: real time      7.6412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7508788E-08  (-0.1490180E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601762 magnetization       0.0666767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56423809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85767107
  PAW double counting   =     84691.91370130   -92126.28028886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44198782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315105 eV

  energy without entropy =    -1004.03315105  energy(sigma->0) =    -1004.03315105


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




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.7494: real time      1.7535
    TRIAL :  cpu time      2.0318: real time      2.0368
    CORREC:  cpu time      3.1885: real time      3.1963
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5870: real time      7.6055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2690649E-07  (-0.1422741E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601717 magnetization       0.0666769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56538651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85769294
  PAW double counting   =     84691.91803699   -92126.28427090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44121495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315107 eV

  energy without entropy =    -1004.03315107  energy(sigma->0) =    -1004.03315107


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




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4714
    SETDIJ:  cpu time      1.7761: real time      1.7803
    TRIAL :  cpu time      1.9962: real time      2.0011
    CORREC:  cpu time      3.1489: real time      3.1566
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.5516: real time      7.5703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4266622E-07  (-0.1363586E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601679 magnetization       0.0666773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56650090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85771361
  PAW double counting   =     84691.92210748   -92126.28801801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44044465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315112 eV

  energy without entropy =    -1004.03315112  energy(sigma->0) =    -1004.03315112


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




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4591
    SETDIJ:  cpu time      1.7638: real time      1.7679
    TRIAL :  cpu time      2.0260: real time      2.0310
    CORREC:  cpu time      3.2674: real time      3.2754
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      7.6795: real time      7.6985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5510810E-07  (-0.1315846E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601648 magnetization       0.0666777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56759194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85773367
  PAW double counting   =     84691.92593364   -92126.29154913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43966876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315117 eV

  energy without entropy =    -1004.03315117  energy(sigma->0) =    -1004.03315117


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




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4785
    SETDIJ:  cpu time      1.8131: real time      1.8173
    TRIAL :  cpu time      2.0214: real time      2.0295
    CORREC:  cpu time      3.1582: real time      3.1665
    CHARGE:  cpu time      0.1586: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6298: real time      7.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6516348E-07  (-0.1257282E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601624 magnetization       0.0666781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56866577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85775336
  PAW double counting   =     84691.92953755   -92126.29488166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43888607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315124 eV

  energy without entropy =    -1004.03315124  energy(sigma->0) =    -1004.03315124


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




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4616
    SETDIJ:  cpu time      1.7845: real time      1.7890
    TRIAL :  cpu time      2.0034: real time      2.0088
    CORREC:  cpu time      3.1644: real time      3.1728
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5720: real time      7.5926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6973278E-07  (-0.1194796E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601605 magnetization       0.0666786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.56971451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85777285
  PAW double counting   =     84691.93290078   -92126.29800037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43810142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315131 eV

  energy without entropy =    -1004.03315131  energy(sigma->0) =    -1004.03315131


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




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4856: real time      0.4868
    SETDIJ:  cpu time      1.7915: real time      1.7960
    TRIAL :  cpu time      1.9994: real time      2.0048
    CORREC:  cpu time      3.1581: real time      3.1664
    CHARGE:  cpu time      0.1582: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5938: real time      7.6142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7105700E-07  (-0.1128776E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601591 magnetization       0.0666791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.57072798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85779213
  PAW double counting   =     84691.93602227   -92126.30090051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43732864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315138 eV

  energy without entropy =    -1004.03315138  energy(sigma->0) =    -1004.03315138


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




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.7809: real time      1.7854
    TRIAL :  cpu time      2.0134: real time      2.0190
    CORREC:  cpu time      3.1668: real time      3.1752
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5779: real time      7.5984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6916525E-07  (-0.1067180E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601582 magnetization       0.0666796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.57170632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85781147
  PAW double counting   =     84691.93891540   -92126.30359872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43656464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315145 eV

  energy without entropy =    -1004.03315145  energy(sigma->0) =    -1004.03315145


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




--------------------------------------- Iteration     11(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4855
    SETDIJ:  cpu time      1.7655: real time      1.7699
    TRIAL :  cpu time      1.9946: real time      2.0000
    CORREC:  cpu time      3.1753: real time      3.1840
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5788: real time      7.5992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6536720E-07  (-0.1006552E-06)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601579 magnetization       0.0666802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.57262330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85783014
  PAW double counting   =     84691.94156024   -92126.30606833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43584161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315151 eV

  energy without entropy =    -1004.03315151  energy(sigma->0) =    -1004.03315151


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




--------------------------------------- Iteration     11(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4765: real time      0.4777
    SETDIJ:  cpu time      1.7789: real time      1.7835
    TRIAL :  cpu time      2.0227: real time      2.0282
    CORREC:  cpu time      3.1997: real time      3.2082
    EDDIAG:  cpu time      0.5476: real time      0.5491
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      8.1859: real time      8.2078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6001210E-07  (-0.9506261E-07)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601574 magnetization       0.0666807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.84661042
  Ewald energy   TEWEN  =     -3202.64146067
  -Hartree energ DENC   =    -66432.57352406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85785000
  PAW double counting   =     84691.94401196   -92126.30838827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43509256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03315157 eV

  energy without entropy =    -1004.03315157  energy(sigma->0) =    -1004.03315157


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


  average scaling for gradient   0.4727


 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 -87.1303       2 -54.9212       3 -51.8377       4 -55.1546       5 -55.0845
       6 -51.3865       7 -50.6408       8 -52.0713       9 -50.4067      10-103.9062
      11-105.1630      12-103.9448      13-104.8607      14-105.4073      15-103.9290
      16-105.2395      17-106.2831      18-105.7610      19-105.6273      20-105.4751
      21-105.5348      22-104.8383      23-105.5385      24 -85.5211      25 -85.5277
      26 -86.2671      27 -85.4538      28 -85.3660      29 -85.6731      30 -85.2568
      31 -83.8286      32 -87.2065      33 -85.5699      34 -84.4390      35 -85.3403
      36 -85.5888      37 -86.3266      38-126.0835      39-124.4297      40-125.7680
      41-126.6568      42-127.7268      43-125.5813      44-125.4924      45-125.0382
      46-122.4845      47-123.3644      48-127.2484      49-125.3248      50-125.7196
      51-125.5980      52-125.3639      53-124.9004      54-124.2642      55-123.0757
      56-123.3366      57-122.9783      58-125.4823      59-126.4773      60-126.9958
      61-125.4970      62-125.4464      63-125.3724      64-124.2798      65-125.4218
      66-125.0044      67-125.1708      68-125.5293      69-122.5473      70-125.4984
      71-127.5941      72-122.7994      73-126.2733      74-123.6662      75-123.5511
      76-125.3224      77-127.6279      78-126.8216      79-126.7666      80-122.9081
      81-127.0002      82-124.3453      83-122.5906      84-125.9573      85-123.6327
      86-125.5705      87-125.8546      88-125.3890      89-125.5979      90-124.0363
      91-125.5218      92-123.7369      93-123.5531      94-126.8654      95-127.0293
      96-125.4674      97-125.3992      98-124.0465      99-124.9035     100-126.0319
     101-125.3219     102-126.8474     103-126.8176     104-127.1470     105-122.3776
     106-123.8712     107-125.6814     108-124.6895     109-123.2792
 
 
 
 E-fermi :   0.4826     XC(G=0):  -6.6534     alpha+bet : -6.1427

 Fermi energy:         0.4826416781

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1146      1.00000
      2    -141.0408      1.00000
      3    -140.8786      1.00000
      4    -138.0056      1.00000
      5    -137.7613      1.00000
      6    -137.3187      1.00000
      7    -136.5678      1.00000
      8    -136.3364      1.00000
      9    -114.5324      1.00000
     10    -107.1101      1.00000
     11    -106.5851      1.00000
     12    -106.4497      1.00000
     13    -106.3633      1.00000
     14    -106.3557      1.00000
     15    -106.3008      1.00000
     16    -106.2313      1.00000
     17    -106.0619      1.00000
     18    -105.9854      1.00000
     19    -105.6846      1.00000
     20    -105.6602      1.00000
     21    -104.7711      1.00000
     22    -104.7525      1.00000
     23    -104.7294      1.00000
     24     -95.3600      1.00000
     25     -95.3326      1.00000
     26     -95.3142      1.00000
     27     -95.2781      1.00000
     28     -95.2649      1.00000
     29     -95.2358      1.00000
     30     -95.1277      1.00000
     31     -95.0908      1.00000
     32     -95.0780      1.00000
     33     -92.2984      1.00000
     34     -92.1897      1.00000
     35     -92.1746      1.00000
     36     -92.0566      1.00000
     37     -91.9421      1.00000
     38     -91.9260      1.00000
     39     -91.5665      1.00000
     40     -91.5258      1.00000
     41     -91.5086      1.00000
     42     -90.8097      1.00000
     43     -90.7835      1.00000
     44     -90.7535      1.00000
     45     -90.5639      1.00000
     46     -90.5492      1.00000
     47     -90.5390      1.00000
     48     -70.4886      1.00000
     49     -70.4493      1.00000
     50     -70.3457      1.00000
     51     -66.8762      1.00000
     52     -66.8332      1.00000
     53     -66.8040      1.00000
     54     -66.3378      1.00000
     55     -66.3233      1.00000
     56     -66.2798      1.00000
     57     -66.2116      1.00000
     58     -66.1823      1.00000
     59     -66.1415      1.00000
     60     -66.1194      1.00000
     61     -66.1145      1.00000
     62     -66.1099      1.00000
     63     -66.1020      1.00000
     64     -66.0753      1.00000
     65     -66.0472      1.00000
     66     -66.0324      1.00000
     67     -66.0287      1.00000
     68     -65.9815      1.00000
     69     -65.9796      1.00000
     70     -65.9724      1.00000
     71     -65.9254      1.00000
     72     -65.8405      1.00000
     73     -65.7891      1.00000
     74     -65.7506      1.00000
     75     -65.7413      1.00000
     76     -65.7279      1.00000
     77     -65.6601      1.00000
     78     -65.4339      1.00000
     79     -65.4268      1.00000
     80     -65.4155      1.00000
     81     -65.3975      1.00000
     82     -65.3882      1.00000
     83     -65.3419      1.00000
     84     -64.5485      1.00000
     85     -64.5277      1.00000
     86     -64.5033      1.00000
     87     -64.4922      1.00000
     88     -64.4781      1.00000
     89     -64.4627      1.00000
     90     -64.4426      1.00000
     91     -64.4343      1.00000
     92     -64.4180      1.00000
     93     -26.5472      1.00000
     94     -25.9338      1.00000
     95     -25.7010      1.00000
     96     -25.2467      1.00000
     97     -25.1560      1.00000
     98     -25.0334      1.00000
     99     -24.9887      1.00000
    100     -24.8770      1.00000
    101     -24.8076      1.00000
    102     -24.7192      1.00000
    103     -24.6000      1.00000
    104     -24.4591      1.00000
    105     -24.3790      1.00000
    106     -24.2208      1.00000
    107     -23.8207      1.00000
    108     -23.7789      1.00000
    109     -23.7265      1.00000
    110     -23.3853      1.00000
    111     -23.2391      1.00000
    112     -23.2036      1.00000
    113     -23.1965      1.00000
    114     -23.1287      1.00000
    115     -23.0379      1.00000
    116     -23.0268      1.00000
    117     -22.9969      1.00000
    118     -22.9913      1.00000
    119     -22.8546      1.00000
    120     -22.8214      1.00000
    121     -22.7096      1.00000
    122     -22.6612      1.00000
    123     -22.5264      1.00000
    124     -22.4031      1.00000
    125     -22.3271      1.00000
    126     -22.3201      1.00000
    127     -22.2520      1.00000
    128     -22.2343      1.00000
    129     -22.1727      1.00000
    130     -22.1602      1.00000
    131     -22.1374      1.00000
    132     -22.1301      1.00000
    133     -22.0767      1.00000
    134     -22.0344      1.00000
    135     -22.0056      1.00000
    136     -21.9584      1.00000
    137     -21.9464      1.00000
    138     -21.8958      1.00000
    139     -21.7918      1.00000
    140     -21.7307      1.00000
    141     -21.4772      1.00000
    142     -21.3208      1.00000
    143     -21.1755      1.00000
    144     -21.1210      1.00000
    145     -20.8625      1.00000
    146     -20.8127      1.00000
    147     -20.7635      1.00000
    148     -20.6868      1.00000
    149     -20.6781      1.00000
    150     -20.3648      1.00000
    151     -20.1071      1.00000
    152     -20.0542      1.00000
    153     -19.9431      1.00000
    154     -19.9083      1.00000
    155     -19.7988      1.00000
    156     -19.7035      1.00000
    157     -19.5364      1.00000
    158     -19.3148      1.00000
    159     -19.2897      1.00000
    160     -19.0151      1.00000
    161     -18.9864      1.00000
    162     -18.8441      1.00000
    163     -18.7563      1.00000
    164     -18.5110      1.00000
    165     -15.0473      1.00000
    166     -14.4064      1.00000
    167     -14.0111      1.00000
    168     -13.8082      1.00000
    169     -13.3561      1.00000
    170     -12.8472      1.00000
    171     -12.7973      1.00000
    172     -12.6300      1.00000
    173     -12.4887      1.00000
    174     -12.4091      1.00000
    175     -12.1208      1.00000
    176     -11.9505      1.00000
    177     -11.5853      1.00000
    178     -11.5018      1.00000
    179     -11.3578      1.00000
    180     -11.2952      1.00000
    181     -10.9579      1.00000
    182     -10.8400      1.00000
    183     -10.6896      1.00000
    184     -10.6397      1.00000
    185     -10.5344      1.00000
    186     -10.4473      1.00000
    187     -10.4306      1.00000
    188     -10.3110      1.00000
    189     -10.1739      1.00000
    190     -10.1167      1.00000
    191      -9.9987      1.00000
    192      -9.8913      1.00000
    193      -9.8112      1.00000
    194      -9.7395      1.00000
    195      -9.6206      1.00000
    196      -9.5806      1.00000
    197      -9.4345      1.00000
    198      -9.3279      1.00000
    199      -9.2937      1.00000
    200      -9.1759      1.00000
    201      -9.1257      1.00000
    202      -9.0526      1.00000
    203      -8.9917      1.00000
    204      -8.9426      1.00000
    205      -8.9111      1.00000
    206      -8.8884      1.00000
    207      -8.8342      1.00000
    208      -8.7879      1.00000
    209      -8.7695      1.00000
    210      -8.6640      1.00000
    211      -8.6332      1.00000
    212      -8.5892      1.00000
    213      -8.5091      1.00000
    214      -8.4756      1.00000
    215      -8.4609      1.00000
    216      -8.2659      1.00000
    217      -8.2152      1.00000
    218      -8.0555      1.00000
    219      -7.9717      1.00000
    220      -7.9517      1.00000
    221      -7.8778      1.00000
    222      -7.8459      1.00000
    223      -7.7511      1.00000
    224      -7.6852      1.00000
    225      -7.6262      1.00000
    226      -7.6020      1.00000
    227      -7.5780      1.00000
    228      -7.5337      1.00000
    229      -7.4971      1.00000
    230      -7.4370      1.00000
    231      -7.3935      1.00000
    232      -7.3686      1.00000
    233      -7.3488      1.00000
    234      -7.2853      1.00000
    235      -7.1240      1.00000
    236      -6.9826      1.00000
    237      -6.9131      1.00000
    238      -6.8599      1.00000
    239      -6.8160      1.00000
    240      -6.7719      1.00000
    241      -6.7298      1.00000
    242      -6.6909      1.00000
    243      -6.6789      1.00000
    244      -6.6112      1.00000
    245      -6.6000      1.00000
    246      -6.5361      1.00000
    247      -6.5227      1.00000
    248      -6.4507      1.00000
    249      -6.4109      1.00000
    250      -6.3679      1.00000
    251      -6.3621      1.00000
    252      -6.3260      1.00000
    253      -6.2915      1.00000
    254      -6.2644      1.00000
    255      -6.2106      1.00000
    256      -6.2027      1.00000
    257      -6.1729      1.00000
    258      -6.1097      1.00000
    259      -6.1068      1.00000
    260      -6.0822      1.00000
    261      -6.0504      1.00000
    262      -6.0264      1.00000
    263      -6.0074      1.00000
    264      -5.9881      1.00000
    265      -5.9345      1.00000
    266      -5.9065      1.00000
    267      -5.8965      1.00000
    268      -5.8697      1.00000
    269      -5.8572      1.00000
    270      -5.8206      1.00000
    271      -5.8011      1.00000
    272      -5.7751      1.00000
    273      -5.7700      1.00000
    274      -5.7276      1.00000
    275      -5.6940      1.00000
    276      -5.6369      1.00000
    277      -5.6090      1.00000
    278      -5.5967      1.00000
    279      -5.5860      1.00000
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    411       6.0372      0.00000
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    519       9.7378      0.00000
    520       9.8043      0.00000
 Fermi energy:         0.4826416781

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1136      1.00000
      2    -141.0408      1.00000
      3    -140.8786      1.00000
      4    -138.0056      1.00000
      5    -137.7613      1.00000
      6    -137.3187      1.00000
      7    -136.5678      1.00000
      8    -136.3364      1.00000
      9    -114.4308      1.00000
     10    -107.1101      1.00000
     11    -106.5850      1.00000
     12    -106.4498      1.00000
     13    -106.3633      1.00000
     14    -106.3557      1.00000
     15    -106.3008      1.00000
     16    -106.2313      1.00000
     17    -106.0619      1.00000
     18    -105.9854      1.00000
     19    -105.6846      1.00000
     20    -105.6601      1.00000
     21    -104.7711      1.00000
     22    -104.7525      1.00000
     23    -104.7293      1.00000
     24     -95.3589      1.00000
     25     -95.3311      1.00000
     26     -95.3136      1.00000
     27     -95.2780      1.00000
     28     -95.2649      1.00000
     29     -95.2358      1.00000
     30     -95.1279      1.00000
     31     -95.0910      1.00000
     32     -95.0781      1.00000
     33     -92.2984      1.00000
     34     -92.1897      1.00000
     35     -92.1746      1.00000
     36     -92.0566      1.00000
     37     -91.9421      1.00000
     38     -91.9260      1.00000
     39     -91.5664      1.00000
     40     -91.5259      1.00000
     41     -91.5086      1.00000
     42     -90.8097      1.00000
     43     -90.7835      1.00000
     44     -90.7535      1.00000
     45     -90.5639      1.00000
     46     -90.5492      1.00000
     47     -90.5390      1.00000
     48     -70.3560      1.00000
     49     -70.3306      1.00000
     50     -70.2639      1.00000
     51     -66.8763      1.00000
     52     -66.8333      1.00000
     53     -66.8038      1.00000
     54     -66.3378      1.00000
     55     -66.3233      1.00000
     56     -66.2798      1.00000
     57     -66.2117      1.00000
     58     -66.1824      1.00000
     59     -66.1415      1.00000
     60     -66.1195      1.00000
     61     -66.1145      1.00000
     62     -66.1099      1.00000
     63     -66.1021      1.00000
     64     -66.0753      1.00000
     65     -66.0472      1.00000
     66     -66.0325      1.00000
     67     -66.0287      1.00000
     68     -65.9815      1.00000
     69     -65.9796      1.00000
     70     -65.9724      1.00000
     71     -65.9254      1.00000
     72     -65.8405      1.00000
     73     -65.7891      1.00000
     74     -65.7505      1.00000
     75     -65.7413      1.00000
     76     -65.7279      1.00000
     77     -65.6600      1.00000
     78     -65.4339      1.00000
     79     -65.4267      1.00000
     80     -65.4155      1.00000
     81     -65.3970      1.00000
     82     -65.3882      1.00000
     83     -65.3420      1.00000
     84     -64.5485      1.00000
     85     -64.5277      1.00000
     86     -64.5033      1.00000
     87     -64.4922      1.00000
     88     -64.4781      1.00000
     89     -64.4626      1.00000
     90     -64.4426      1.00000
     91     -64.4343      1.00000
     92     -64.4179      1.00000
     93     -26.5335      1.00000
     94     -25.9338      1.00000
     95     -25.6993      1.00000
     96     -25.2321      1.00000
     97     -25.1505      1.00000
     98     -25.0310      1.00000
     99     -24.9767      1.00000
    100     -24.8768      1.00000
    101     -24.8031      1.00000
    102     -24.7187      1.00000
    103     -24.5979      1.00000
    104     -24.4356      1.00000
    105     -24.3739      1.00000
    106     -24.2206      1.00000
    107     -23.8105      1.00000
    108     -23.7734      1.00000
    109     -23.7185      1.00000
    110     -23.3728      1.00000
    111     -23.2386      1.00000
    112     -23.1988      1.00000
    113     -23.1932      1.00000
    114     -23.1147      1.00000
    115     -23.0372      1.00000
    116     -23.0206      1.00000
    117     -22.9963      1.00000
    118     -22.9837      1.00000
    119     -22.8473      1.00000
    120     -22.8206      1.00000
    121     -22.7091      1.00000
    122     -22.6591      1.00000
    123     -22.5164      1.00000
    124     -22.3979      1.00000
    125     -22.3227      1.00000
    126     -22.3172      1.00000
    127     -22.2475      1.00000
    128     -22.2306      1.00000
    129     -22.1697      1.00000
    130     -22.1586      1.00000
    131     -22.1355      1.00000
    132     -22.1281      1.00000
    133     -22.0744      1.00000
    134     -22.0342      1.00000
    135     -22.0041      1.00000
    136     -21.9583      1.00000
    137     -21.9456      1.00000
    138     -21.8958      1.00000
    139     -21.7918      1.00000
    140     -21.7306      1.00000
    141     -21.4769      1.00000
    142     -21.3207      1.00000
    143     -21.1685      1.00000
    144     -21.0668      1.00000
    145     -20.8625      1.00000
    146     -20.8127      1.00000
    147     -20.7635      1.00000
    148     -20.6868      1.00000
    149     -20.6778      1.00000
    150     -20.3647      1.00000
    151     -20.0771      1.00000
    152     -20.0354      1.00000
    153     -19.9431      1.00000
    154     -19.9083      1.00000
    155     -19.7988      1.00000
    156     -19.7026      1.00000
    157     -19.5364      1.00000
    158     -19.3078      1.00000
    159     -19.2897      1.00000
    160     -19.0137      1.00000
    161     -18.9863      1.00000
    162     -18.8437      1.00000
    163     -18.7556      1.00000
    164     -18.5109      1.00000
    165     -15.0398      1.00000
    166     -14.4063      1.00000
    167     -14.0061      1.00000
    168     -13.8029      1.00000
    169     -13.3501      1.00000
    170     -12.8465      1.00000
    171     -12.7899      1.00000
    172     -12.6249      1.00000
    173     -12.4852      1.00000
    174     -12.4067      1.00000
    175     -12.1189      1.00000
    176     -11.9429      1.00000
    177     -11.5814      1.00000
    178     -11.5000      1.00000
    179     -11.3515      1.00000
    180     -11.2919      1.00000
    181     -10.9553      1.00000
    182     -10.8389      1.00000
    183     -10.6875      1.00000
    184     -10.6350      1.00000
    185     -10.5312      1.00000
    186     -10.4450      1.00000
    187     -10.4289      1.00000
    188     -10.3049      1.00000
    189     -10.1703      1.00000
    190     -10.1158      1.00000
    191      -9.9969      1.00000
    192      -9.8885      1.00000
    193      -9.8096      1.00000
    194      -9.7370      1.00000
    195      -9.6185      1.00000
    196      -9.5789      1.00000
    197      -9.4318      1.00000
    198      -9.3267      1.00000
    199      -9.2920      1.00000
    200      -9.1728      1.00000
    201      -9.1220      1.00000
    202      -9.0499      1.00000
    203      -8.9900      1.00000
    204      -8.9413      1.00000
    205      -8.9083      1.00000
    206      -8.8837      1.00000
    207      -8.8308      1.00000
    208      -8.7745      1.00000
    209      -8.7651      1.00000
    210      -8.6589      1.00000
    211      -8.6310      1.00000
    212      -8.5875      1.00000
    213      -8.5032      1.00000
    214      -8.4712      1.00000
    215      -8.4561      1.00000
    216      -8.2515      1.00000
    217      -8.1944      1.00000
    218      -8.0433      1.00000
    219      -7.9691      1.00000
    220      -7.9503      1.00000
    221      -7.8765      1.00000
    222      -7.8442      1.00000
    223      -7.7485      1.00000
    224      -7.6790      1.00000
    225      -7.6207      1.00000
    226      -7.5905      1.00000
    227      -7.5712      1.00000
    228      -7.5266      1.00000
    229      -7.4895      1.00000
    230      -7.4332      1.00000
    231      -7.3915      1.00000
    232      -7.3669      1.00000
    233      -7.3470      1.00000
    234      -7.2764      1.00000
    235      -7.1164      1.00000
    236      -6.9734      1.00000
    237      -6.9126      1.00000
    238      -6.8536      1.00000
    239      -6.8032      1.00000
    240      -6.7657      1.00000
    241      -6.7197      1.00000
    242      -6.6811      1.00000
    243      -6.6687      1.00000
    244      -6.6031      1.00000
    245      -6.5911      1.00000
    246      -6.5281      1.00000
    247      -6.5180      1.00000
    248      -6.4433      1.00000
    249      -6.3994      1.00000
    250      -6.3603      1.00000
    251      -6.3556      1.00000
    252      -6.3140      1.00000
    253      -6.2658      1.00000
    254      -6.2390      1.00000
    255      -6.2043      1.00000
    256      -6.1888      1.00000
    257      -6.1631      1.00000
    258      -6.1067      1.00000
    259      -6.0974      1.00000
    260      -6.0792      1.00000
    261      -6.0420      1.00000
    262      -6.0169      1.00000
    263      -6.0053      1.00000
    264      -5.9832      1.00000
    265      -5.9300      1.00000
    266      -5.9010      1.00000
    267      -5.8843      1.00000
    268      -5.8579      1.00000
    269      -5.8527      1.00000
    270      -5.8194      1.00000
    271      -5.7950      1.00000
    272      -5.7692      1.00000
    273      -5.7680      1.00000
    274      -5.7215      1.00000
    275      -5.6861      1.00000
    276      -5.6316      1.00000
    277      -5.6057      1.00000
    278      -5.5894      1.00000
    279      -5.5825      1.00000
    280      -5.5590      1.00000
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    282      -5.5123      1.00000
    283      -5.5006      1.00000
    284      -5.4539      1.00000
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    286      -5.3872      1.00000
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    290      -5.3193      1.00000
    291      -5.2972      1.00000
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    295      -5.2218      1.00000
    296      -5.1910      1.00000
    297      -5.1049      1.00000
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    300      -4.9972      1.00000
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    314      -4.4231      1.00000
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    317      -4.3550      1.00000
    318      -4.3446      1.00000
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    348      -3.3942      1.00000
    349      -3.3316      1.00000
    350      -3.2336      1.00000
    351      -3.1909      1.00000
    352      -3.1671      1.00000
    353      -3.1550      1.00000
    354      -3.0991      1.00000
    355      -3.0788      1.00000
    356      -3.0505      1.00000
    357      -3.0157      1.00000
    358      -2.9447      1.00000
    359      -2.8798      1.00000
    360      -2.8631      1.00000
    361      -2.7871      1.00000
    362      -2.7624      1.00000
    363      -2.7019      1.00000
    364      -2.5827      1.00000
    365      -2.5699      1.00000
    366      -2.5445      1.00000
    367      -2.4925      1.00000
    368      -2.4701      1.00000
    369      -2.4243      1.00000
    370      -2.3865      1.00000
    371      -2.2187      1.00000
    372      -2.1875      1.00000
    373      -2.1463      1.00000
    374      -1.9938      1.00000
    375      -1.8701      1.00000
    376      -1.8017      1.00000
    377      -1.7016      1.00000
    378      -1.5067      1.00000
    379      -1.4029      1.00000
    380      -1.1503      1.00000
    381      -0.8916      1.00000
    382      -0.8761      1.00000
    383      -0.8476      1.00000
    384      -0.6562      1.00000
    385      -0.4714      1.00000
    386       1.7046      0.00000
    387       3.3953      0.00000
    388       4.0151      0.00000
    389       4.2051      0.00000
    390       4.3025      0.00000
    391       4.5492      0.00000
    392       4.7071      0.00000
    393       4.7734      0.00000
    394       4.9527      0.00000
    395       5.1008      0.00000
    396       5.1705      0.00000
    397       5.2963      0.00000
    398       5.3046      0.00000
    399       5.3732      0.00000
    400       5.4118      0.00000
    401       5.4772      0.00000
    402       5.5508      0.00000
    403       5.5747      0.00000
    404       5.6600      0.00000
    405       5.6756      0.00000
    406       5.7065      0.00000
    407       5.7649      0.00000
    408       5.8529      0.00000
    409       5.9241      0.00000
    410       5.9616      0.00000
    411       6.0447      0.00000
    412       6.0761      0.00000
    413       6.1275      0.00000
    414       6.1338      0.00000
    415       6.1480      0.00000
    416       6.1874      0.00000
    417       6.2034      0.00000
    418       6.2994      0.00000
    419       6.3806      0.00000
    420       6.4191      0.00000
    421       6.4462      0.00000
    422       6.4892      0.00000
    423       6.5402      0.00000
    424       6.5725      0.00000
    425       6.5802      0.00000
    426       6.6642      0.00000
    427       6.7614      0.00000
    428       6.8140      0.00000
    429       6.8704      0.00000
    430       6.9099      0.00000
    431       6.9146      0.00000
    432       6.9654      0.00000
    433       6.9785      0.00000
    434       7.0294      0.00000
    435       7.0597      0.00000
    436       7.1161      0.00000
    437       7.1227      0.00000
    438       7.1359      0.00000
    439       7.2001      0.00000
    440       7.2461      0.00000
    441       7.2808      0.00000
    442       7.2983      0.00000
    443       7.3247      0.00000
    444       7.3782      0.00000
    445       7.4171      0.00000
    446       7.4352      0.00000
    447       7.4670      0.00000
    448       7.4891      0.00000
    449       7.5052      0.00000
    450       7.5507      0.00000
    451       7.5569      0.00000
    452       7.6014      0.00000
    453       7.6076      0.00000
    454       7.6478      0.00000
    455       7.6695      0.00000
    456       7.7093      0.00000
    457       7.7367      0.00000
    458       7.7598      0.00000
    459       7.8004      0.00000
    460       7.8101      0.00000
    461       7.8476      0.00000
    462       7.8562      0.00000
    463       7.8874      0.00000
    464       7.9368      0.00000
    465       7.9419      0.00000
    466       7.9801      0.00000
    467       8.0078      0.00000
    468       8.0612      0.00000
    469       8.0848      0.00000
    470       8.0976      0.00000
    471       8.1152      0.00000
    472       8.1585      0.00000
    473       8.1945      0.00000
    474       8.2020      0.00000
    475       8.2097      0.00000
    476       8.2490      0.00000
    477       8.2744      0.00000
    478       8.3333      0.00000
    479       8.3469      0.00000
    480       8.3923      0.00000
    481       8.4244      0.00000
    482       8.4662      0.00000
    483       8.4830      0.00000
    484       8.5014      0.00000
    485       8.5463      0.00000
    486       8.5577      0.00000
    487       8.6664      0.00000
    488       8.6754      0.00000
    489       8.6969      0.00000
    490       8.7183      0.00000
    491       8.7882      0.00000
    492       8.8002      0.00000
    493       8.8131      0.00000
    494       8.8594      0.00000
    495       8.8973      0.00000
    496       8.9131      0.00000
    497       8.9772      0.00000
    498       8.9992      0.00000
    499       9.0247      0.00000
    500       9.0651      0.00000
    501       9.0989      0.00000
    502       9.1310      0.00000
    503       9.1780      0.00000
    504       9.1853      0.00000
    505       9.2174      0.00000
    506       9.2552      0.00000
    507       9.3011      0.00000
    508       9.3383      0.00000
    509       9.3878      0.00000
    510       9.4229      0.00000
    511       9.4392      0.00000
    512       9.5037      0.00000
    513       9.5105      0.00000
    514       9.5772      0.00000
    515       9.6002      0.00000
    516       9.6413      0.00000
    517       9.6698      0.00000
    518       9.6912      0.00000
    519       9.7515      0.00000
    520       9.8156      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
-79.891  16.174 -16.366   0.023   0.042  -0.051   0.020   0.036
 16.174   3.725  -6.568   0.001   0.002  -0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.023   0.001   0.000 -73.655  -0.005  -0.029 -64.211  -0.002
  0.042   0.002   0.000  -0.005 -73.592   0.003  -0.002 -64.156
 -0.051  -0.000  -0.002  -0.029   0.003 -73.629  -0.027  -0.002
  0.020   0.002   0.003 -64.211  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.156  -0.002  -0.000 -55.984
 -0.044  -0.002  -0.004  -0.027  -0.002 -64.186  -0.025  -0.004
 -0.006  -0.012   0.028   8.326  -0.019   0.003   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.811
  0.002   0.021  -0.040   0.003   0.029   8.319   0.010   0.036
 -0.036  -0.004  -0.014  -0.034   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.011   0.004   0.024   0.011
  0.031  -0.005   0.007  -0.010   0.032   0.023  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.035  -0.013  -0.001
  0.003  -0.003   0.069   0.017  -0.011   0.004   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.001
 -0.028   0.004  -0.002   0.006  -0.017  -0.015   0.004  -0.012
 -0.043   0.002   0.104  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.010   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.012   0.013  -0.012  -0.014
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.018   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.005   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.035   0.064  -0.074   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.005  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.035  -0.004   0.027 -73.562  -0.004  -0.013 -64.139   0.002
  0.064  -0.009   0.043  -0.004 -73.526   0.006   0.002 -64.103
 -0.074   0.011  -0.048  -0.013   0.006 -73.555  -0.017  -0.005
  0.031  -0.005   0.015 -64.139   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.103  -0.005   0.005 -55.938
 -0.066   0.011  -0.027  -0.017  -0.005 -64.125  -0.019  -0.011
  0.024  -0.003  -0.026   8.383  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.017
  0.020   0.003  -0.007  -0.008   0.035   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.034   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.019   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.037   0.006   0.038
  0.027  -0.010  -0.049   0.007  -0.006   0.035   0.008  -0.004
  0.089   0.044  -0.029  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.041   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.055
 -0.059  -0.027   0.019  -0.018   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.013
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.006  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.031
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.012   0.059
 -0.004   0.005   0.001  -0.018  -0.042   0.046  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.210  -0.000   0.031   0.058   0.000  -0.033  -0.062   0.000   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.031  -0.002   2.339   0.329  -0.408  -0.376  -0.353   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.058  -0.002   0.329   2.623  -0.577  -0.353  -0.679   0.618   0.009   0.020  -0.016  -0.002   0.028   0.054  -0.045
 -0.002   0.000   0.003  -0.408  -0.577   2.834   0.438   0.618  -0.906  -0.011  -0.016   0.026   0.060  -0.016   0.043   0.082
 -0.001  -0.033   0.001  -0.376  -0.353   0.438   0.419   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.353  -0.679   0.618   0.377   0.742  -0.661  -0.010  -0.020   0.017   0.003  -0.030  -0.058   0.050
  0.002   0.000  -0.003   0.438   0.618  -0.906  -0.469  -0.661   0.988   0.012   0.017  -0.026  -0.066   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.003  -0.066  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.028  -0.016  -0.051  -0.030   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.058  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.082   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.109   0.000  -0.003   0.007  -0.060   0.003  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.038
  0.001  -0.024  -0.000   0.027   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.493  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.111   0.083   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.253  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.316   0.198   0.289  -0.345  -0.005  -0.008   0.010   0.091  -0.042   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.198   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.198   0.289  -0.345  -0.219  -0.319   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.111   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.042  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.034  -0.092   0.014  -0.037   0.100  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.017
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.3057: real time      0.3064
    STRESS:  cpu time      2.9820: real time      2.9898
    FORCOR:  cpu time      0.4210: real time      0.4220
    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   999.84661   999.84661   999.84661
  Ewald    2330.23181   -87.73415 -5445.48467  -155.03815   581.17621 -1667.85985
  Hartree 25117.03431 23018.97700 18296.56297  -208.30805   547.60782 -1619.62115
  E(xc)   -4579.29084 -4579.33121 -4578.21683    -0.55056     0.34801    -0.32911
  Local  -42837.91864-38325.47152-28244.86501   365.05115 -1129.21648  3283.70839
  n-local   444.32070   431.33350   421.11763     8.51381    -5.24044     3.78368
  augment  3755.62030  3756.49939  3758.27262    -0.73017    -0.43428     1.26214
  Kinetic 14770.07923 14785.90760 14792.79211    -8.82656     5.88524    -0.82929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07652     0.02723     0.02544     0.11147     0.12607     0.11480
  in kB      -0.05355     0.01906     0.01780     0.07801     0.08822     0.08034
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.39
      direct lattice vectors                 reciprocal lattice vectors
    13.685503988  0.207332591  0.076964336     0.072447451  0.041123267 -0.000078926
    -6.663284108 11.738574038 -0.119536958    -0.001283488  0.084467583  0.000679486
     0.079234253 -0.112467883 14.130665119    -0.000405451  0.000490562  0.070774255

  length of vectors
    13.687290810 13.498435636 14.131334820     0.083305237  0.084480067  0.070777117


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.233E+03 0.114E+03   0.309E+03 -.235E+03 -.117E+03   -.133E+01 0.202E+01 0.287E+01
   -.113E+02 0.402E+03 0.304E+03   0.445E+01 -.402E+03 -.303E+03   0.688E+01 -.381E+00 -.114E+01
   -.628E+02 -.240E+03 -.181E+03   0.622E+02 0.252E+03 0.183E+03   0.609E+00 -.116E+02 -.209E+01
   -.319E+03 -.155E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.201E+01 -.378E+01 -.873E+00
   0.170E+03 0.218E+03 -.174E+03   -.166E+03 -.219E+03 0.170E+03   -.361E+01 0.136E+01 0.363E+01
   0.931E+02 -.569E+03 -.343E+03   -.954E+02 0.574E+03 0.345E+03   0.239E+01 -.473E+01 -.209E+01
   -.253E+03 -.134E+03 0.208E+03   0.256E+03 0.136E+03 -.210E+03   -.216E+01 -.183E+01 0.158E+01
   0.538E+01 0.335E+03 0.282E+03   -.155E+02 -.326E+03 -.273E+03   0.102E+02 -.814E+01 -.897E+01
   0.543E+02 0.303E+03 0.184E+03   -.537E+02 -.302E+03 -.182E+03   -.541E+00 -.147E+01 -.223E+01
   -.139E+03 -.234E+03 0.143E+03   0.137E+03 0.228E+03 -.144E+03   0.184E+01 0.641E+01 0.145E+01
   0.277E+02 0.285E+03 0.134E+03   -.157E+02 -.287E+03 -.136E+03   -.120E+02 0.208E+01 0.166E+01
   -.201E+03 -.418E+02 -.250E+03   0.209E+03 0.351E+02 0.248E+03   -.790E+01 0.679E+01 0.202E+01
   0.514E+00 -.286E+03 -.158E+03   -.577E+01 0.282E+03 0.158E+03   0.527E+01 0.397E+01 -.242E+00
   0.215E+03 -.522E+02 0.273E+03   -.216E+03 0.543E+02 -.265E+03   0.119E+01 -.208E+01 -.835E+01
   -.232E+03 -.134E+03 0.171E+03   0.230E+03 0.134E+03 -.178E+03   0.127E+01 -.290E+00 0.684E+01
   0.274E+02 0.249E+03 0.240E+03   -.234E+02 -.254E+03 -.241E+03   -.391E+01 0.529E+01 0.184E+01
   -.312E+03 0.259E+03 -.244E+03   0.312E+03 -.261E+03 0.249E+03   -.294E+00 0.214E+01 -.565E+01
   -.272E+03 0.830E+02 -.227E+03   0.272E+03 -.870E+02 0.219E+03   0.213E+00 0.407E+01 0.778E+01
   0.374E+03 -.256E+03 0.382E+03   -.373E+03 0.259E+03 -.372E+03   -.130E+01 -.345E+01 -.108E+02
   0.342E+03 -.113E+03 0.143E+03   -.331E+03 0.111E+03 -.151E+03   -.108E+02 0.277E+01 0.749E+01
   -.145E+03 -.483E+03 -.277E+03   0.136E+03 0.484E+03 0.279E+03   0.894E+01 -.776E+00 -.198E+01
   0.437E+03 0.211E+03 -.250E+03   -.443E+03 -.204E+03 0.256E+03   0.601E+01 -.625E+01 -.586E+01
   0.887E+02 -.273E+03 -.305E+03   -.878E+02 0.271E+03 0.293E+03   -.895E+00 0.273E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.116E+03   0.137E+01 -.960E+00 -.568E+01
   0.978E+02 0.477E+02 -.927E+02   -.950E+02 -.520E+02 0.896E+02   -.286E+01 0.454E+01 0.331E+01
   -.547E+02 -.120E+03 -.781E+02   0.590E+02 0.122E+03 0.746E+02   -.455E+01 -.173E+01 0.364E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.400E+01 -.288E+01 -.318E+01
   0.844E+02 -.792E+02 0.981E+02   -.849E+02 0.793E+02 -.104E+03   0.608E+00 -.130E+00 0.644E+01
   -.159E+03 0.818E+02 -.134E+03   0.159E+03 -.811E+02 0.140E+03   -.469E+00 -.775E+00 -.631E+01
   -.714E+02 0.133E+03 -.106E+03   0.674E+02 -.132E+03 0.101E+03   0.421E+01 -.119E+01 0.563E+01
   -.669E+02 0.789E+02 -.116E+03   0.661E+02 -.795E+02 0.115E+03   0.823E+00 0.656E+00 0.132E+01
   0.411E+01 0.179E+03 0.110E+03   -.349E+01 -.180E+03 -.105E+03   -.676E+00 0.642E+00 -.518E+01
   -.148E+03 -.118E+03 0.130E+03   0.145E+03 0.122E+03 -.128E+03   0.278E+01 -.480E+01 -.155E+01
   -.128E+03 -.443E+02 0.808E+02   0.129E+03 0.419E+02 -.804E+02   -.109E+01 0.257E+01 -.498E+00
   0.141E+03 0.126E+02 -.100E+03   -.135E+03 -.177E+02 0.983E+02   -.605E+01 0.535E+01 0.171E+01
   0.486E+02 -.861E+02 0.887E+02   -.467E+02 0.858E+02 -.949E+02   -.199E+01 0.334E+00 0.657E+01
   0.815E+02 0.999E+02 -.601E+02   -.798E+02 -.953E+02 0.622E+02   -.180E+01 -.483E+01 -.222E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.392E+02 -.171E+01 -.256E+01
   0.718E+02 0.472E+02 -.378E+03   -.647E+02 -.573E+02 0.386E+03   -.713E+01 0.102E+02 -.800E+01
   0.736E+02 0.125E+02 -.345E+03   -.544E+02 -.483E+00 0.366E+03   -.193E+02 -.120E+02 -.216E+02
   0.369E+01 -.185E+03 0.420E+03   0.111E+02 0.189E+03 -.445E+03   -.148E+02 -.383E+01 0.249E+02
   0.111E+03 0.958E+02 0.362E+03   -.113E+03 -.802E+02 -.387E+03   0.237E+01 -.156E+02 0.251E+02
   0.407E+02 -.136E+03 -.294E+03   -.171E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.938E+02 -.117E+03 0.272E+03   0.115E+03 0.979E+02 -.289E+03   -.208E+02 0.194E+02 0.171E+02
   0.808E+02 -.160E+03 -.188E+03   -.513E+02 0.178E+03 0.193E+03   -.295E+02 -.181E+02 -.473E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.177E+02 0.261E+01
   0.197E+03 -.188E+03 0.129E+03   -.211E+03 0.209E+03 -.128E+03   0.146E+02 -.217E+02 -.100E+01
   -.210E+03 -.505E+02 -.282E+03   0.215E+03 0.385E+02 0.304E+03   -.579E+01 0.121E+02 -.229E+02
   -.648E+02 -.119E+03 0.301E+03   0.859E+02 0.104E+03 -.322E+03   -.212E+02 0.147E+02 0.212E+02
   -.551E+02 0.510E+02 -.364E+03   0.369E+02 -.327E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.640E+02 0.203E+01 0.358E+03   0.398E+02 -.116E+02 -.377E+03   0.243E+02 0.959E+01 0.187E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.291E+02
   -.934E+02 0.577E+02 0.146E+03   0.729E+02 -.625E+02 -.151E+03   0.206E+02 0.484E+01 0.465E+01
   0.955E+02 0.118E+03 -.330E+03   -.113E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.226E+02
   0.113E+03 0.160E+03 0.432E+03   -.117E+03 -.169E+03 -.456E+03   0.403E+01 0.870E+01 0.245E+02
   -.145E+03 -.632E+02 -.240E+03   0.143E+03 0.610E+02 0.262E+03   0.282E+01 0.225E+01 -.221E+02
   -.202E+02 -.215E+03 -.170E+03   0.140E+02 0.218E+03 0.182E+03   0.617E+01 -.264E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.292E+02 0.250E+01
   -.711E+02 0.497E+03 0.722E+02   0.894E+02 -.524E+03 -.684E+02   -.184E+02 0.270E+02 -.383E+01
   -.363E+03 -.266E+03 0.749E+02   0.369E+03 0.294E+03 -.679E+02   -.672E+01 -.278E+02 -.699E+01
   0.367E+03 -.200E+02 0.997E+02   -.393E+03 -.161E+01 -.953E+02   0.264E+02 0.217E+02 -.444E+01
   -.187E+03 0.348E+03 0.205E+02   0.221E+03 -.364E+03 -.135E+02   -.331E+02 0.165E+02 -.707E+01
   0.381E+03 -.124E+03 -.923E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.115E+02 -.244E+02
   -.689E+02 0.384E+03 -.788E+02   0.909E+02 -.403E+03 0.963E+02   -.221E+02 0.192E+02 -.176E+02
   0.131E+03 -.392E+03 0.761E+02   -.155E+03 0.406E+03 -.969E+02   0.246E+02 -.135E+02 0.209E+02
   -.402E+03 0.110E+03 -.609E+01   0.428E+03 -.980E+02 -.812E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.126E+02 0.236E+01
   0.648E+02 -.396E+03 0.255E+02   -.918E+02 0.414E+03 -.404E+02   0.271E+02 -.184E+02 0.149E+02
   -.341E+03 -.296E+03 -.239E+03   0.356E+03 0.313E+03 0.254E+03   -.153E+02 -.179E+02 -.160E+02
   -.399E+03 0.553E+01 -.232E+02   0.428E+03 0.126E+02 0.127E+02   -.292E+02 -.181E+02 0.106E+02
   0.301E+03 0.322E+03 -.224E+02   -.309E+03 -.352E+03 0.126E+02   0.785E+01 0.301E+02 0.981E+01
   0.142E+03 0.180E+03 0.115E+03   -.143E+03 -.183E+03 -.124E+03   0.102E+01 0.274E+01 0.901E+01
   0.559E+02 0.203E+03 0.144E+03   -.784E+02 -.196E+03 -.141E+03   0.225E+02 -.761E+01 -.328E+01
   -.105E+03 -.261E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.959E+01 -.971E+01 -.805E+01
   -.876E+02 -.424E+03 -.444E+03   0.918E+02 0.438E+03 0.463E+03   -.416E+01 -.137E+02 -.193E+02
   0.288E+03 0.245E+03 -.347E+03   -.315E+03 -.230E+03 0.368E+03   0.277E+02 -.153E+02 -.206E+02
   -.140E+03 0.247E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.746E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.465E+03   -.815E+01 0.222E+01 0.292E+02
   0.393E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.678E+01 0.439E+00 -.305E+02
   0.722E+02 0.403E+03 0.279E+03   -.736E+02 -.423E+03 -.292E+03   0.136E+01 0.199E+02 0.122E+02
   0.172E+03 0.101E+03 -.287E+03   -.187E+03 -.111E+03 0.319E+03   0.153E+02 0.970E+01 -.320E+02
   -.135E+03 -.138E+03 0.344E+03   0.152E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.245E+02
   -.338E+03 -.842E+02 0.438E+03   0.356E+03 0.849E+02 -.462E+03   -.181E+02 -.548E+00 0.240E+02
   0.227E+02 -.174E+03 -.369E+03   0.173E+01 0.180E+03 0.397E+03   -.246E+02 -.610E+01 -.281E+02
   0.957E+02 0.312E+03 0.425E+03   -.103E+03 -.328E+03 -.448E+03   0.750E+01 0.153E+02 0.224E+02
   0.227E+03 -.872E+02 0.403E+03   -.217E+03 0.109E+03 -.421E+03   -.107E+02 -.219E+02 0.180E+02
   -.214E+03 0.583E+02 -.391E+03   0.202E+03 -.774E+02 0.411E+03   0.113E+02 0.192E+02 -.198E+02
   0.237E+03 -.598E+02 0.286E+03   -.235E+03 0.861E+02 -.301E+03   -.171E+01 -.264E+02 0.160E+02
   0.533E+02 0.431E+02 0.315E+03   -.338E+02 -.240E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.856E+02 -.477E+02 -.344E+03   0.704E+02 0.290E+02 0.363E+03   0.152E+02 0.188E+02 -.191E+02
   -.213E+03 0.924E+02 -.290E+03   0.212E+03 -.119E+03 0.305E+03   0.121E+01 0.264E+02 -.152E+02
   0.341E+03 -.348E+03 0.131E+03   -.363E+03 0.364E+03 -.139E+03   0.213E+02 -.166E+02 0.851E+01
   0.259E+03 -.516E+03 0.910E+02   -.267E+03 0.535E+03 -.957E+02   0.813E+01 -.188E+02 0.475E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.112E+01 0.843E+01 0.569E+01
   -.402E+03 0.229E+02 -.186E+03   0.419E+03 -.244E+02 0.181E+03   -.170E+02 0.151E+01 0.512E+01
   0.123E+03 0.153E+03 -.697E+02   -.128E+03 -.149E+03 0.430E+02   0.479E+01 -.346E+01 0.268E+02
   0.285E+03 0.228E+03 -.102E+03   -.307E+03 -.242E+03 0.794E+02   0.213E+02 0.137E+02 0.224E+02
   -.307E+03 -.501E+02 -.704E+02   0.325E+03 0.569E+02 0.460E+02   -.179E+02 -.676E+01 0.244E+02
   -.319E+03 -.299E+02 -.377E+02   0.334E+03 0.427E+02 0.879E+01   -.149E+02 -.128E+02 0.290E+02
   0.124E+03 -.249E+03 -.450E+02   -.131E+03 0.259E+03 0.173E+02   0.674E+01 -.103E+02 0.277E+02
   0.446E+03 0.264E+02 0.772E+02   -.463E+03 -.353E+02 -.509E+02   0.165E+02 0.887E+01 -.263E+02
   -.178E+03 0.362E+03 0.414E+02   0.184E+03 -.375E+03 -.140E+02   -.692E+01 0.137E+02 -.276E+02
   0.240E+03 0.169E+02 0.197E+03   -.248E+03 -.200E+02 -.194E+03   0.846E+01 0.308E+01 -.307E+01
   0.283E+03 0.323E+02 0.197E+01   -.311E+03 -.435E+02 -.618E+01   0.281E+02 0.113E+02 0.423E+01
   -.288E+03 0.358E+03 -.106E+03   0.303E+03 -.376E+03 0.114E+03   -.153E+02 0.182E+02 -.787E+01
   -.178E+03 0.450E+03 -.563E+02   0.186E+03 -.473E+03 0.621E+02   -.728E+01 0.232E+02 -.584E+01
   -.267E+03 -.328E+03 0.912E+02   0.279E+03 0.334E+03 -.669E+02   -.118E+02 -.588E+01 -.244E+02
   -.273E+03 -.262E+03 0.848E+02   0.293E+03 0.276E+03 -.640E+02   -.201E+02 -.141E+02 -.208E+02
   0.398E+02 -.317E+02 -.103E+03   -.481E+02 0.219E+02 0.106E+03   0.842E+01 0.978E+01 -.346E+01
 -----------------------------------------------------------------------------------------------
   0.876E-01 -.429E+01 0.876E+01   0.895E-12 -.118E-11 0.583E-12   -.141E+00 0.467E+01 -.888E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04561      8.02784      9.61733         0.004424      0.055967     -0.009248
     -1.36011      5.19729      7.70068        -0.003654      0.001104      0.003465
     12.09872      2.88888      1.47993        -0.012545      0.001698      0.002909
      3.10233      7.83813      7.89121         0.012766      0.010661      0.006221
      3.97456      3.98900      6.25319         0.009428     -0.007165     -0.002545
     -1.27949     10.44119     10.87702         0.036463      0.006402     -0.014549
      8.43596      6.71092      3.12434         0.002349      0.018797     -0.018873
      8.34553      1.50296      3.11599         0.015156      0.024175      0.044047
      8.56549      9.10820     12.78393        -0.010311     -0.010248      0.030120
     -3.77292     11.50769     12.67798        -0.001597      0.049858      0.023463
      5.52456      8.87163     12.61832         0.015459      0.007376     -0.000361
      8.48639      9.30174      1.70563         0.023286     -0.002246     -0.050261
      1.61391      2.84104      1.56097         0.019262      0.002366     -0.007907
     -1.38795      2.58409     12.56684         0.006444     -0.010334     -0.009442
      9.83560      4.17864      3.24485        -0.067929     -0.083167     -0.005003
      5.36738      1.38459      3.00899         0.016132     -0.016685      0.011068
      1.62168      5.11768     10.94818        -0.005737      0.004135      0.002749
      8.59774      1.29790      6.15844         0.009475      0.004943     -0.012359
     -1.33940     10.56961      7.75629         0.012058      0.004778     -0.045294
      5.45745      6.79882      3.14195        -0.013433      0.010112      0.011142
      1.77249     10.60770     10.93555        -0.029816     -0.000095      0.021320
     -2.78140      7.78779     10.76870        -0.001203      0.007162      0.004406
      8.48006      6.54711      6.33483        -0.004538     -0.007675      0.003261
     -1.46661      5.02754     10.85277        -0.035882     -0.007152     -0.006886
      5.49947      1.43148      6.25916         0.017428      0.026448     -0.015458
      5.45840      6.66456      6.40127        -0.009387     -0.030935     -0.014502
     -2.88165      7.80147      7.58812         0.026569      0.011572     -0.000607
      3.83191      4.11742      3.09046         0.040959     -0.024662     -0.021638
      3.19242      7.80789     11.02652        -0.000431     -0.040064     -0.027065
     10.09461      4.06421      6.39570         0.004027      0.025559     -0.030738
      2.94997      0.11432      1.80550         0.011751     -0.016671      0.059036
      1.66023      5.17033      7.73348        -0.000261     -0.002400      0.052643
      1.80408     10.52546      7.72772         0.008447     -0.060725      0.009823
      1.86169      2.63016     12.61926        -0.033657      0.016793      0.001044
      5.26195      9.32126      1.55529        -0.023679     -0.034384      0.004984
      4.21090     11.70834     12.36337         0.022322      0.017735      0.015998
     10.72897      0.27608      1.38568        -0.011103     -0.004891      0.001097
     11.97040      1.13529      1.44063         0.031260     -0.026307     -0.016806
     -1.31025      8.75817     10.76003        -0.000328      0.026006      0.001599
     -0.05132      5.29637     11.34180         0.016753      0.019915      0.023163
     -1.87657      6.62710      7.15921         0.014106     -0.006457      0.007512
      2.22482      6.55386      7.32900        -0.015911     -0.009974     -0.001618
      6.93567      1.65746      6.71226        -0.006636     -0.014529      0.009747
      5.00913     10.47044     12.07066         0.012769     -0.007752     -0.011403
      6.69485      9.72045      1.69434         0.003175      0.011650      0.019177
     -5.17977     10.52486     12.63704         0.011839     -0.006956     -0.003263
      8.49167      3.07914      3.22597         0.025934     -0.035880     -0.009870
      4.87258      5.24476      6.76483         0.021253      0.024052      0.005961
      4.72584      3.00040      2.59781        -0.023119      0.042409      0.005139
      2.40145      9.03084     11.41015        -0.017790      0.003259      0.002944
      0.36227     10.33361      7.32129         0.031311      0.005365     -0.018249
      9.18338      5.08974      7.08043         0.003003     -0.003339      0.000839
      0.33677      2.52580     12.49713         0.033030     -0.006278     -0.010343
      2.12793      1.33834      2.23516         0.002995     -0.023363     -0.007947
      6.96051      6.53624      2.44378         0.074517     -0.009738      0.008922
     11.18199      3.29049      2.67861        -0.050906      0.044350      0.042845
     -2.40483     10.90498     11.86934        -0.064603     -0.017359      0.031718
     -1.94453      3.66266     11.28894        -0.016202      0.006692     -0.032480
     -2.17332      3.96704      7.04237         0.007300     -0.006900      0.013624
      4.55522      7.66457      7.17039         0.015135      0.004544     -0.000383
      4.87099      0.18410      6.83559        -0.011036      0.019671     -0.012584
      4.56111      7.77559     11.64017         0.016896     -0.008313      0.013996
      4.75774      8.32094      2.57830         0.018543      0.026984     -0.011128
      4.26202      0.13068      2.60400         0.020882      0.003832     -0.023368
     -4.13178      7.64223      6.74762        -0.028700      0.018862     -0.017513
      2.34223      3.77478     11.70735        -0.010378     -0.006910      0.001461
      2.40814      4.02410      2.60485        -0.011470      0.020348      0.000879
      2.90049     11.76539     11.61973        -0.028671      0.019041     -0.013631
      8.85869      8.25050      2.99664        -0.013195     -0.000966     -0.012310
      2.47471     11.66353      6.99890        -0.018592      0.017811     -0.019853
      2.48140      4.13073      6.93780        -0.004203     -0.020301     -0.015686
     -4.08717      8.34408     11.61392        -0.038121      0.020524      0.066313
      9.51201      0.84149      2.04548         0.005680      0.011561     -0.007833
     -0.06154      2.98650      1.64859        -0.004820     -0.004565     -0.020888
      0.18284     10.86235     11.39557         0.059543     -0.042140     -0.002963
     -2.40013      6.12647     11.24876         0.029721     -0.039027     -0.003884
      0.22133      5.04784      7.20603         0.005762      0.001314     -0.008165
      2.55444      9.20754      7.26843        -0.011424     -0.003455     -0.007674
      4.64280      2.64890      6.83644        -0.006379     -0.010253      0.013383
      7.12202      8.49095     12.40208         0.003781      0.013919      0.031235
      4.36403     10.63372      1.92234        -0.011587      0.042240      0.007468
      2.51511      1.36507     12.13240         0.024192     -0.068736     -0.022279
      9.51061      5.68264      2.52475        -0.029452      0.111091     -0.010656
      6.83197      6.76447      7.00126        -0.020289      0.001804      0.003653
      6.95364      1.06394      2.47572        -0.006668      0.016885      0.000991
     -2.18578      9.10415      7.25678        -0.036718     -0.058649     -0.003142
      2.44993      6.54908     11.38842        -0.006719      0.015533     -0.003486
      4.36296      5.49132      2.78730        -0.009598     -0.009299     -0.002511
     11.68767      1.20248     12.25125        -0.026200     -0.057260     -0.011670
     -4.49570     10.62347      2.06147        -0.008765      0.007482      0.012439
      9.60945      2.64919      6.65056         0.001992     -0.009068      0.019123
     11.65941      3.21211     14.16185         0.014297     -0.017606      0.045395
     -1.52318     10.98880      9.37429        -0.024505     -0.014384      0.028987
     -1.38392      4.97375      9.27989        -0.006648      0.003250     -0.009633
      3.42697      7.79306      9.45732         0.000070     -0.002074      0.025509
      5.36189      1.50912      4.76943        -0.002011     -0.023297     -0.012822
      4.83528      8.93551      0.15199         0.025187      0.006915     -0.012805
      3.28763      0.21041      0.32969         0.003886     -0.007308     -0.034057
     10.34277      4.39028      4.95992         0.021077      0.002559      0.049467
      5.31192      6.90966      4.93307         0.007249     -0.002123     -0.000035
     -3.18634      7.59049      9.04587        -0.014202     -0.000273     -0.025802
      1.78704      4.88472      9.19257        -0.002143      0.002938     -0.063306
      3.76231      3.99943      4.68040        -0.003348      0.001676      0.015140
      3.74556     11.61913     13.91012         0.014762      0.005174      0.011864
     -4.78133      8.55881      0.06674        -0.038137      0.026610     -0.035412
      8.65398      0.80230      4.53101         0.018365      0.019773     -0.008512
      2.04370     10.65836      9.20914        -0.001857      0.023117      0.005289
      2.25722      2.97858     14.05347        -0.008491      0.006474      0.015298
      8.21401      6.34169      4.70026        -0.005480     -0.022932     -0.011170
 -----------------------------------------------------------------------------------
    total drift:                               -0.052931      0.383736     -0.123379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03315157 eV

  energy  without entropy=    -1004.03315157  energy(sigma->0) =    -1004.03315157
 
 d Force =-0.4336645E-03[-0.121E-02, 0.338E-03]  d Energy =-0.2221687E-03-0.211E-03
 d Force =-0.1211170E+01[-0.121E+01,-0.121E+01]  d Ewald  =-0.1191171E+01-0.200E-01


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


    POTLOK:  cpu time      2.2389: real time      2.2448


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


 stress matrix after NEB project (eV)
     -0.07652      0.11196      0.11480
      0.11147      0.02723      0.12616
      0.11526      0.12607      0.02544
  FORCES: max atom, RMS     0.115422    0.039987
  FORCE total and by dimension    0.417477    0.111091
  Stress total and by dimension    0.300794    0.126163


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


    WAVPRE:  cpu time     10.0541: real time     10.1792
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      47042.54 KBytes
  max/ min on nodes  :       1798.12       1009.30

    ORTHCH:  cpu time      0.1758: real time      0.1762
    POTLOK:  cpu time      2.3109: real time      2.3168
    EDDIAG:  cpu time      0.5382: real time      0.5397
     LOOP+:  cpu time    258.7417: real time    259.5132


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.7263: real time      2.7335
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7336: real time      2.7407

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.3176625E-02  (-0.5866280E-01)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601574 magnetization       0.0666807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66432.33528401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89325356
  PAW double counting   =     84691.94613710   -92126.31035545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.80685830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.02997489 eV

  energy without entropy =    -1004.02997489  energy(sigma->0) =    -1004.02997489


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




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


    TRIAL :  cpu time      3.1280: real time      3.1362
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1291: real time      3.1375

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.3377955E-02  (-0.3377956E-02)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601574 magnetization       0.0666807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66432.33528401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89325356
  PAW double counting   =     84691.94613710   -92126.31035545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.81023625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03335284 eV

  energy without entropy =    -1004.03335284  energy(sigma->0) =    -1004.03335284


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




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


    TRIAL :  cpu time      3.5175: real time      3.5266
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5190: real time      3.5280

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.1712126E-03  (-0.1712119E-03)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601574 magnetization       0.0666807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66432.33528401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89325356
  PAW double counting   =     84691.94613710   -92126.31035545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.81040747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03352405 eV

  energy without entropy =    -1004.03352405  energy(sigma->0) =    -1004.03352405


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




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


    TRIAL :  cpu time      3.3846: real time      3.3936
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3854: real time      3.3949

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.1436485E-04  (-0.1436460E-04)
 number of electron     770.9999908 magnetization       1.0000000
 augmentation part      164.1601574 magnetization       0.0666807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66432.33528401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89325356
  PAW double counting   =     84691.94613710   -92126.31035545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.81042183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03353842 eV

  energy without entropy =    -1004.03353842  energy(sigma->0) =    -1004.03353842


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




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


    TRIAL :  cpu time      3.3683: real time      3.3770
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      3.5264: real time      3.5354

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1697757E-05  (-0.1699456E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610973 magnetization       0.0668229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66432.33528401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89325356
  PAW double counting   =     84691.94613710   -92126.31035545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21720.81042353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03354012 eV

  energy without entropy =    -1004.03354012  energy(sigma->0) =    -1004.03354012


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.8118: real time      1.8165
    TRIAL :  cpu time      2.0044: real time      2.0099
    CORREC:  cpu time      3.1960: real time      3.2044
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.6446: real time      7.6653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2265346E-03  (-0.7600887E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1616816 magnetization       0.0668435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.19373228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83458452
  PAW double counting   =     84694.46622475   -92128.89721261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.82631016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03331358 eV

  energy without entropy =    -1004.03331358  energy(sigma->0) =    -1004.03331358


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4961
    SETDIJ:  cpu time      1.7887: real time      1.7933
    TRIAL :  cpu time      1.9957: real time      2.0011
    CORREC:  cpu time      3.1678: real time      3.1761
    CHARGE:  cpu time      0.1715: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.6197: real time      7.6400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6902585E-05  (-0.5472051E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1618270 magnetization       0.0669531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.33202628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84082323
  PAW double counting   =     84694.52721527   -92129.00984317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.64262174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03332048 eV

  energy without entropy =    -1004.03332048  energy(sigma->0) =    -1004.03332048


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4732: real time      0.4743
    SETDIJ:  cpu time      1.7763: real time      1.7808
    TRIAL :  cpu time      2.0050: real time      2.0104
    CORREC:  cpu time      3.2049: real time      3.2133
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.6217: real time      7.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5174510E-04  (-0.1247587E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1624645 magnetization       0.0669059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.76039467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86969651
  PAW double counting   =     84693.58814267   -92127.98910645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32484250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03337223 eV

  energy without entropy =    -1004.03337223  energy(sigma->0) =    -1004.03337223


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5359: real time      0.5374
    SETDIJ:  cpu time      1.7963: real time      1.8009
    TRIAL :  cpu time      1.9939: real time      1.9993
    CORREC:  cpu time      3.1891: real time      3.1974
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6748: real time      7.6953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347101E-04  (-0.8473943E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1628406 magnetization       0.0668064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.94786053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88018661
  PAW double counting   =     84693.40010927   -92127.82241829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.12653497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03338570 eV

  energy without entropy =    -1004.03338570  energy(sigma->0) =    -1004.03338570


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4669: real time      0.4680
    SETDIJ:  cpu time      2.0792: real time      2.0845
    TRIAL :  cpu time      1.9948: real time      2.0003
    CORREC:  cpu time      3.1854: real time      3.1940
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.8872: real time      7.9081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8757037E-05  (-0.8580522E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1628847 magnetization       0.0667392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.97451988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88162230
  PAW double counting   =     84693.33392890   -92127.76402703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.09353097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03339446 eV

  energy without entropy =    -1004.03339446  energy(sigma->0) =    -1004.03339446


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5276: real time      0.5289
    SETDIJ:  cpu time      1.7849: real time      1.7904
    TRIAL :  cpu time      1.9935: real time      1.9985
    CORREC:  cpu time      3.1762: real time      3.1839
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.6445: real time      7.6648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8773030E-05  (-0.5357437E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1629256 magnetization       0.0667623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.88601966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87666956
  PAW double counting   =     84693.33436749   -92127.75145125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19010158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03340323 eV

  energy without entropy =    -1004.03340323  energy(sigma->0) =    -1004.03340323


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




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


    POTLOK:  cpu time      0.4656: real time      0.4667
    SETDIJ:  cpu time      1.7988: real time      1.8031
    TRIAL :  cpu time      1.9973: real time      2.0023
    CORREC:  cpu time      3.2188: real time      3.2267
    CHARGE:  cpu time      0.1637: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.6454: real time      7.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3952620E-05  (-0.1784871E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1627295 magnetization       0.0668013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.86968940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87471929
  PAW double counting   =     84693.43755763   -92127.86731322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.19181369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03340718 eV

  energy without entropy =    -1004.03340718  energy(sigma->0) =    -1004.03340718


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.7869: real time      1.7912
    TRIAL :  cpu time      1.9910: real time      1.9959
    CORREC:  cpu time      3.1719: real time      3.1796
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.5688: real time      7.5890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4106696E-06  (-0.1378937E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1623571 magnetization       0.0668239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.85940715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87372557
  PAW double counting   =     84693.49546599   -92127.92436487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.20195934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03340759 eV

  energy without entropy =    -1004.03340759  energy(sigma->0) =    -1004.03340759


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5138: real time      0.5150
    SETDIJ:  cpu time      1.7793: real time      1.7835
    TRIAL :  cpu time      2.0402: real time      2.0452
    CORREC:  cpu time      3.2636: real time      3.2716
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.7566: real time      7.7756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050008E-05  (-0.7250468E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1622428 magnetization       0.0668295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.83248703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87236836
  PAW double counting   =     84693.51116639   -92127.92547993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24210865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03340864 eV

  energy without entropy =    -1004.03340864  energy(sigma->0) =    -1004.03340864


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4944: real time      0.4956
    SETDIJ:  cpu time      1.7848: real time      1.7891
    TRIAL :  cpu time      1.9929: real time      1.9979
    CORREC:  cpu time      3.1736: real time      3.1814
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.6103: real time      7.6293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4067260E-06  (-0.8467998E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1620034 magnetization       0.0668309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.83239463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87212100
  PAW double counting   =     84693.54404272   -92127.96035115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.23995920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03340905 eV

  energy without entropy =    -1004.03340905  energy(sigma->0) =    -1004.03340905


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5086: real time      0.5098
    SETDIJ:  cpu time      1.7839: real time      1.7881
    TRIAL :  cpu time      2.0008: real time      2.0057
    CORREC:  cpu time      3.1858: real time      3.1936
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6389: real time      7.6576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8834468E-06  (-0.5454697E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1619230 magnetization       0.0668310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.81049124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87091413
  PAW double counting   =     84693.56488422   -92127.97442352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.26742572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03340993 eV

  energy without entropy =    -1004.03340993  energy(sigma->0) =    -1004.03340993


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.7857: real time      1.7899
    TRIAL :  cpu time      1.9937: real time      1.9986
    CORREC:  cpu time      3.1968: real time      3.2046
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5946: real time      7.6133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5150650E-06  (-0.5775389E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1617652 magnetization       0.0668289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.80620808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87048503
  PAW double counting   =     84693.59177052   -92128.00368280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.26890732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341045 eV

  energy without entropy =    -1004.03341045  energy(sigma->0) =    -1004.03341045


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5110: real time      0.5122
    SETDIJ:  cpu time      1.7863: real time      1.7905
    TRIAL :  cpu time      2.0040: real time      2.0090
    CORREC:  cpu time      3.1867: real time      3.1945
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.6492: real time      7.6681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6473419E-06  (-0.2958285E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1617426 magnetization       0.0668287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.78588256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86939681
  PAW double counting   =     84693.60307987   -92128.01018010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29295732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341110 eV

  energy without entropy =    -1004.03341110  energy(sigma->0) =    -1004.03341110


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4915: real time      0.4926
    SETDIJ:  cpu time      1.7783: real time      1.7825
    TRIAL :  cpu time      1.9951: real time      2.0000
    CORREC:  cpu time      3.1699: real time      3.1776
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.5945: real time      7.6133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314482E-06  (-0.3054607E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1616719 magnetization       0.0668275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.78490127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86921830
  PAW double counting   =     84693.61796814   -92128.02753777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.29129092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341133 eV

  energy without entropy =    -1004.03341133  energy(sigma->0) =    -1004.03341133


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.7722: real time      1.7764
    TRIAL :  cpu time      2.1884: real time      2.1938
    CORREC:  cpu time      3.2928: real time      3.3009
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.8756: real time      7.8948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3223395E-06  (-0.2279517E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1616390 magnetization       0.0668275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.77512653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86866773
  PAW double counting   =     84693.62545216   -92128.03355237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30198484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341165 eV

  energy without entropy =    -1004.03341165  energy(sigma->0) =    -1004.03341165


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.7574: real time      1.7616
    TRIAL :  cpu time      2.2038: real time      2.2092
    CORREC:  cpu time      3.2131: real time      3.2210
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.7920: real time      7.8112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192537E-06  (-0.2728200E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1615826 magnetization       0.0668265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.77117923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86839465
  PAW double counting   =     84693.63419110   -92128.04295337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.30499723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341187 eV

  energy without entropy =    -1004.03341187  energy(sigma->0) =    -1004.03341187


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8068: real time      1.8111
    TRIAL :  cpu time      2.0345: real time      2.0395
    CORREC:  cpu time      3.1939: real time      3.2029
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6519: real time      7.6718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3419991E-06  (-0.2536561E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1615503 magnetization       0.0668267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.76326707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86794146
  PAW double counting   =     84693.64035065   -92128.04818090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31338856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341221 eV

  energy without entropy =    -1004.03341221  energy(sigma->0) =    -1004.03341221


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4594
    SETDIJ:  cpu time      1.7710: real time      1.7754
    TRIAL :  cpu time      2.0007: real time      2.0061
    CORREC:  cpu time      3.3907: real time      3.3999
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.7883: real time      7.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3235327E-06  (-0.5662127E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1614353 magnetization       0.0668224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.75952969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86768441
  PAW double counting   =     84693.64806570   -92128.05665173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.31611343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341254 eV

  energy without entropy =    -1004.03341254  energy(sigma->0) =    -1004.03341254


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4631
    SETDIJ:  cpu time      1.8076: real time      1.8122
    TRIAL :  cpu time      2.0354: real time      2.0409
    CORREC:  cpu time      3.2722: real time      3.2807
    CHARGE:  cpu time      0.1578: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7360: real time      7.7567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6479240E-06  (-0.2186592E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610929 magnetization       0.0668193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.74335526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86682436
  PAW double counting   =     84693.65092608   -92128.05597641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.33496417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341318 eV

  energy without entropy =    -1004.03341318  energy(sigma->0) =    -1004.03341318


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.7667: real time      1.7712
    TRIAL :  cpu time      1.9974: real time      2.0028
    CORREC:  cpu time      3.3132: real time      3.3219
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6955: real time      7.7159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560926E-05  (-0.4010537E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610542 magnetization       0.0668197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.70225706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86436479
  PAW double counting   =     84693.68832548   -92128.09230459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37467557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341474 eV

  energy without entropy =    -1004.03341474  energy(sigma->0) =    -1004.03341474


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4607
    SETDIJ:  cpu time      1.7623: real time      1.7668
    TRIAL :  cpu time      2.0111: real time      2.0166
    CORREC:  cpu time      3.2437: real time      3.2521
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6363: real time      7.6565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1559965E-06  (-0.1081538E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610716 magnetization       0.0668194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.69899093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86413244
  PAW double counting   =     84693.69324625   -92128.09813963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37679525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341490 eV

  energy without entropy =    -1004.03341490  energy(sigma->0) =    -1004.03341490


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4589
    SETDIJ:  cpu time      1.7691: real time      1.7737
    TRIAL :  cpu time      1.9878: real time      1.9932
    CORREC:  cpu time      3.2345: real time      3.2429
    CHARGE:  cpu time      0.1584: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6085: real time      7.6290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075241E-06  (-0.1223201E-06)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610937 magnetization       0.0668179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.70296019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86436322
  PAW double counting   =     84693.68647804   -92128.09174201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.37268628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341501 eV

  energy without entropy =    -1004.03341501  energy(sigma->0) =    -1004.03341501


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8038: real time      1.8084
    TRIAL :  cpu time      2.0328: real time      2.0382
    CORREC:  cpu time      3.2110: real time      3.2194
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6642: real time      7.6846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413428E-06  (-0.4977910E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610913 magnetization       0.0668175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.70910815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86475691
  PAW double counting   =     84693.67104129   -92128.07602218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.36721522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341515 eV

  energy without entropy =    -1004.03341515  energy(sigma->0) =    -1004.03341515


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      1.7822: real time      1.7868
    TRIAL :  cpu time      1.9889: real time      1.9943
    CORREC:  cpu time      3.3913: real time      3.4001
    EDDIAG:  cpu time      0.5542: real time      0.5558
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      8.3471: real time      8.3695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3621972E-07  (-0.2234014E-07)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610917 magnetization       0.0668176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.87505562
  Ewald energy   TEWEN  =     -3203.56876502
  -Hartree energ DENC   =    -66431.70999311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86482578
  PAW double counting   =     84693.66713951   -92128.07165297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.36686660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03341519 eV

  energy without entropy =    -1004.03341519  energy(sigma->0) =    -1004.03341519


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


  average scaling for gradient   0.3387


 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 -87.1294       2 -54.9198       3 -51.8383       4 -55.1557       5 -55.0843
       6 -51.3866       7 -50.6363       8 -52.0728       9 -50.4021      10-103.9026
      11-105.1612      12-103.9430      13-104.8620      14-105.4100      15-103.9317
      16-105.2425      17-106.2827      18-105.7604      19-105.6304      20-105.4765
      21-105.5366      22-104.8364      23-105.5358      24 -85.5200      25 -85.5281
      26 -86.2668      27 -85.4511      28 -85.3673      29 -85.6736      30 -85.2568
      31 -83.8288      32 -87.2058      33 -85.5693      34 -84.4402      35 -85.3406
      36 -85.5888      37 -86.3262      38-126.0817      39-124.4256      40-125.7654
      41-126.6577      42-127.7258      43-125.5826      44-125.4904      45-125.0372
      46-122.4800      47-123.3675      48-127.2511      49-125.3298      50-125.7169
      51-125.5981      52-125.3647      53-124.9038      54-124.2655      55-123.0760
      56-123.3384      57-122.9764      58-125.4833      59-126.4746      60-126.9943
      61-125.4955      62-125.4457      63-125.3748      64-124.2824      65-125.4166
      66-125.0023      67-125.1706      68-125.5271      69-122.5460      70-125.4938
      71-127.5917      72-122.7976      73-126.2726      74-123.6654      75-123.5578
      76-125.3217      77-127.6265      78-126.8252      79-126.7670      80-122.9074
      81-127.0005      82-124.3445      83-122.5865      84-125.9560      85-123.6350
      86-125.5693      87-125.8572      88-125.3910      89-125.5991      90-124.0373
      91-125.5200      92-123.7396      93-123.5529      94-126.8639      95-127.0312
      96-125.4694      97-125.4006      98-124.0438      99-124.9071     100-126.0321
     101-125.3181     102-126.8521     103-126.8169     104-127.1498     105-122.3748
     106-123.8732     107-125.6797     108-124.6914     109-123.2770
 
 
 
 E-fermi :   0.4835     XC(G=0):  -6.6536     alpha+bet : -6.1429

 Fermi energy:         0.4835091981

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1158      1.00000
      2    -141.0406      1.00000
      3    -140.8772      1.00000
      4    -138.0068      1.00000
      5    -137.7620      1.00000
      6    -137.3188      1.00000
      7    -136.5630      1.00000
      8    -136.3317      1.00000
      9    -114.5317      1.00000
     10    -107.1097      1.00000
     11    -106.5844      1.00000
     12    -106.4528      1.00000
     13    -106.3606      1.00000
     14    -106.3574      1.00000
     15    -106.3021      1.00000
     16    -106.2340      1.00000
     17    -106.0649      1.00000
     18    -105.9837      1.00000
     19    -105.6859      1.00000
     20    -105.6584      1.00000
     21    -104.7693      1.00000
     22    -104.7553      1.00000
     23    -104.7257      1.00000
     24     -95.3611      1.00000
     25     -95.3337      1.00000
     26     -95.3154      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1263      1.00000
     31     -95.0894      1.00000
     32     -95.0766      1.00000
     33     -92.2997      1.00000
     34     -92.1909      1.00000
     35     -92.1760      1.00000
     36     -92.0572      1.00000
     37     -91.9428      1.00000
     38     -91.9267      1.00000
     39     -91.5667      1.00000
     40     -91.5257      1.00000
     41     -91.5086      1.00000
     42     -90.8050      1.00000
     43     -90.7787      1.00000
     44     -90.7487      1.00000
     45     -90.5591      1.00000
     46     -90.5444      1.00000
     47     -90.5343      1.00000
     48     -70.4879      1.00000
     49     -70.4485      1.00000
     50     -70.3450      1.00000
     51     -66.8758      1.00000
     52     -66.8328      1.00000
     53     -66.8036      1.00000
     54     -66.3371      1.00000
     55     -66.3226      1.00000
     56     -66.2792      1.00000
     57     -66.2147      1.00000
     58     -66.1854      1.00000
     59     -66.1445      1.00000
     60     -66.1212      1.00000
     61     -66.1118      1.00000
     62     -66.1071      1.00000
     63     -66.1037      1.00000
     64     -66.0767      1.00000
     65     -66.0444      1.00000
     66     -66.0343      1.00000
     67     -66.0301      1.00000
     68     -65.9841      1.00000
     69     -65.9809      1.00000
     70     -65.9752      1.00000
     71     -65.9281      1.00000
     72     -65.8435      1.00000
     73     -65.7920      1.00000
     74     -65.7487      1.00000
     75     -65.7443      1.00000
     76     -65.7261      1.00000
     77     -65.6584      1.00000
     78     -65.4352      1.00000
     79     -65.4251      1.00000
     80     -65.4168      1.00000
     81     -65.3956      1.00000
     82     -65.3896      1.00000
     83     -65.3400      1.00000
     84     -64.5467      1.00000
     85     -64.5304      1.00000
     86     -64.5015      1.00000
     87     -64.4885      1.00000
     88     -64.4808      1.00000
     89     -64.4590      1.00000
     90     -64.4407      1.00000
     91     -64.4370      1.00000
     92     -64.4144      1.00000
     93     -26.5471      1.00000
     94     -25.9358      1.00000
     95     -25.7020      1.00000
     96     -25.2478      1.00000
     97     -25.1548      1.00000
     98     -25.0339      1.00000
     99     -24.9897      1.00000
    100     -24.8779      1.00000
    101     -24.8066      1.00000
    102     -24.7201      1.00000
    103     -24.5984      1.00000
    104     -24.4579      1.00000
    105     -24.3772      1.00000
    106     -24.2204      1.00000
    107     -23.8237      1.00000
    108     -23.7793      1.00000
    109     -23.7281      1.00000
    110     -23.3863      1.00000
    111     -23.2402      1.00000
    112     -23.2030      1.00000
    113     -23.1972      1.00000
    114     -23.1293      1.00000
    115     -23.0379      1.00000
    116     -23.0271      1.00000
    117     -22.9971      1.00000
    118     -22.9925      1.00000
    119     -22.8539      1.00000
    120     -22.8221      1.00000
    121     -22.7094      1.00000
    122     -22.6594      1.00000
    123     -22.5260      1.00000
    124     -22.4021      1.00000
    125     -22.3254      1.00000
    126     -22.3194      1.00000
    127     -22.2504      1.00000
    128     -22.2328      1.00000
    129     -22.1736      1.00000
    130     -22.1603      1.00000
    131     -22.1350      1.00000
    132     -22.1280      1.00000
    133     -22.0753      1.00000
    134     -22.0363      1.00000
    135     -22.0044      1.00000
    136     -21.9608      1.00000
    137     -21.9436      1.00000
    138     -21.8982      1.00000
    139     -21.7917      1.00000
    140     -21.7344      1.00000
    141     -21.4759      1.00000
    142     -21.3232      1.00000
    143     -21.1739      1.00000
    144     -21.1196      1.00000
    145     -20.8657      1.00000
    146     -20.8147      1.00000
    147     -20.7653      1.00000
    148     -20.6888      1.00000
    149     -20.6753      1.00000
    150     -20.3644      1.00000
    151     -20.1077      1.00000
    152     -20.0535      1.00000
    153     -19.9453      1.00000
    154     -19.9098      1.00000
    155     -19.8005      1.00000
    156     -19.7070      1.00000
    157     -19.5389      1.00000
    158     -19.3134      1.00000
    159     -19.2892      1.00000
    160     -19.0152      1.00000
    161     -18.9847      1.00000
    162     -18.8416      1.00000
    163     -18.7533      1.00000
    164     -18.5082      1.00000
    165     -15.0461      1.00000
    166     -14.4075      1.00000
    167     -14.0107      1.00000
    168     -13.8085      1.00000
    169     -13.3551      1.00000
    170     -12.8488      1.00000
    171     -12.7982      1.00000
    172     -12.6306      1.00000
    173     -12.4884      1.00000
    174     -12.4086      1.00000
    175     -12.1192      1.00000
    176     -11.9497      1.00000
    177     -11.5856      1.00000
    178     -11.5014      1.00000
    179     -11.3576      1.00000
    180     -11.2948      1.00000
    181     -10.9594      1.00000
    182     -10.8398      1.00000
    183     -10.6897      1.00000
    184     -10.6398      1.00000
    185     -10.5336      1.00000
    186     -10.4472      1.00000
    187     -10.4312      1.00000
    188     -10.3112      1.00000
    189     -10.1734      1.00000
    190     -10.1178      1.00000
    191      -9.9976      1.00000
    192      -9.8908      1.00000
    193      -9.8113      1.00000
    194      -9.7386      1.00000
    195      -9.6196      1.00000
    196      -9.5796      1.00000
    197      -9.4335      1.00000
    198      -9.3279      1.00000
    199      -9.2935      1.00000
    200      -9.1759      1.00000
    201      -9.1250      1.00000
    202      -9.0522      1.00000
    203      -8.9928      1.00000
    204      -8.9435      1.00000
    205      -8.9104      1.00000
    206      -8.8875      1.00000
    207      -8.8342      1.00000
    208      -8.7868      1.00000
    209      -8.7698      1.00000
    210      -8.6633      1.00000
    211      -8.6333      1.00000
    212      -8.5891      1.00000
    213      -8.5071      1.00000
    214      -8.4747      1.00000
    215      -8.4610      1.00000
    216      -8.2669      1.00000
    217      -8.2158      1.00000
    218      -8.0557      1.00000
    219      -7.9715      1.00000
    220      -7.9526      1.00000
    221      -7.8786      1.00000
    222      -7.8459      1.00000
    223      -7.7518      1.00000
    224      -7.6859      1.00000
    225      -7.6270      1.00000
    226      -7.6024      1.00000
    227      -7.5769      1.00000
    228      -7.5340      1.00000
    229      -7.4973      1.00000
    230      -7.4371      1.00000
    231      -7.3941      1.00000
    232      -7.3693      1.00000
    233      -7.3495      1.00000
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    240      -6.7712      1.00000
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    411       6.0377      0.00000
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    415       6.1333      0.00000
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    520       9.8046      0.00000
 Fermi energy:         0.4835091981

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1147      1.00000
      2    -141.0406      1.00000
      3    -140.8772      1.00000
      4    -138.0068      1.00000
      5    -137.7620      1.00000
      6    -137.3188      1.00000
      7    -136.5630      1.00000
      8    -136.3317      1.00000
      9    -114.4299      1.00000
     10    -107.1097      1.00000
     11    -106.5844      1.00000
     12    -106.4529      1.00000
     13    -106.3606      1.00000
     14    -106.3575      1.00000
     15    -106.3021      1.00000
     16    -106.2340      1.00000
     17    -106.0649      1.00000
     18    -105.9836      1.00000
     19    -105.6859      1.00000
     20    -105.6583      1.00000
     21    -104.7693      1.00000
     22    -104.7553      1.00000
     23    -104.7257      1.00000
     24     -95.3601      1.00000
     25     -95.3322      1.00000
     26     -95.3147      1.00000
     27     -95.2779      1.00000
     28     -95.2648      1.00000
     29     -95.2357      1.00000
     30     -95.1265      1.00000
     31     -95.0896      1.00000
     32     -95.0766      1.00000
     33     -92.2997      1.00000
     34     -92.1909      1.00000
     35     -92.1760      1.00000
     36     -92.0572      1.00000
     37     -91.9428      1.00000
     38     -91.9267      1.00000
     39     -91.5666      1.00000
     40     -91.5258      1.00000
     41     -91.5086      1.00000
     42     -90.8050      1.00000
     43     -90.7787      1.00000
     44     -90.7487      1.00000
     45     -90.5590      1.00000
     46     -90.5444      1.00000
     47     -90.5342      1.00000
     48     -70.3550      1.00000
     49     -70.3296      1.00000
     50     -70.2630      1.00000
     51     -66.8759      1.00000
     52     -66.8329      1.00000
     53     -66.8034      1.00000
     54     -66.3371      1.00000
     55     -66.3226      1.00000
     56     -66.2792      1.00000
     57     -66.2148      1.00000
     58     -66.1854      1.00000
     59     -66.1446      1.00000
     60     -66.1212      1.00000
     61     -66.1118      1.00000
     62     -66.1071      1.00000
     63     -66.1038      1.00000
     64     -66.0767      1.00000
     65     -66.0444      1.00000
     66     -66.0344      1.00000
     67     -66.0301      1.00000
     68     -65.9841      1.00000
     69     -65.9809      1.00000
     70     -65.9752      1.00000
     71     -65.9281      1.00000
     72     -65.8435      1.00000
     73     -65.7920      1.00000
     74     -65.7487      1.00000
     75     -65.7443      1.00000
     76     -65.7261      1.00000
     77     -65.6583      1.00000
     78     -65.4352      1.00000
     79     -65.4250      1.00000
     80     -65.4168      1.00000
     81     -65.3950      1.00000
     82     -65.3896      1.00000
     83     -65.3402      1.00000
     84     -64.5467      1.00000
     85     -64.5304      1.00000
     86     -64.5015      1.00000
     87     -64.4884      1.00000
     88     -64.4808      1.00000
     89     -64.4589      1.00000
     90     -64.4407      1.00000
     91     -64.4370      1.00000
     92     -64.4143      1.00000
     93     -26.5335      1.00000
     94     -25.9358      1.00000
     95     -25.7003      1.00000
     96     -25.2331      1.00000
     97     -25.1493      1.00000
     98     -25.0315      1.00000
     99     -24.9777      1.00000
    100     -24.8777      1.00000
    101     -24.8021      1.00000
    102     -24.7197      1.00000
    103     -24.5964      1.00000
    104     -24.4345      1.00000
    105     -24.3721      1.00000
    106     -24.2202      1.00000
    107     -23.8128      1.00000
    108     -23.7738      1.00000
    109     -23.7207      1.00000
    110     -23.3737      1.00000
    111     -23.2397      1.00000
    112     -23.1993      1.00000
    113     -23.1928      1.00000
    114     -23.1153      1.00000
    115     -23.0370      1.00000
    116     -23.0210      1.00000
    117     -22.9965      1.00000
    118     -22.9851      1.00000
    119     -22.8467      1.00000
    120     -22.8212      1.00000
    121     -22.7089      1.00000
    122     -22.6572      1.00000
    123     -22.5159      1.00000
    124     -22.3969      1.00000
    125     -22.3210      1.00000
    126     -22.3165      1.00000
    127     -22.2460      1.00000
    128     -22.2291      1.00000
    129     -22.1705      1.00000
    130     -22.1587      1.00000
    131     -22.1331      1.00000
    132     -22.1261      1.00000
    133     -22.0729      1.00000
    134     -22.0361      1.00000
    135     -22.0030      1.00000
    136     -21.9606      1.00000
    137     -21.9427      1.00000
    138     -21.8982      1.00000
    139     -21.7917      1.00000
    140     -21.7343      1.00000
    141     -21.4756      1.00000
    142     -21.3231      1.00000
    143     -21.1667      1.00000
    144     -21.0658      1.00000
    145     -20.8657      1.00000
    146     -20.8146      1.00000
    147     -20.7652      1.00000
    148     -20.6888      1.00000
    149     -20.6750      1.00000
    150     -20.3644      1.00000
    151     -20.0773      1.00000
    152     -20.0350      1.00000
    153     -19.9452      1.00000
    154     -19.9097      1.00000
    155     -19.8005      1.00000
    156     -19.7059      1.00000
    157     -19.5389      1.00000
    158     -19.3063      1.00000
    159     -19.2892      1.00000
    160     -19.0137      1.00000
    161     -18.9846      1.00000
    162     -18.8413      1.00000
    163     -18.7526      1.00000
    164     -18.5081      1.00000
    165     -15.0387      1.00000
    166     -14.4074      1.00000
    167     -14.0057      1.00000
    168     -13.8032      1.00000
    169     -13.3491      1.00000
    170     -12.8481      1.00000
    171     -12.7908      1.00000
    172     -12.6254      1.00000
    173     -12.4849      1.00000
    174     -12.4061      1.00000
    175     -12.1173      1.00000
    176     -11.9422      1.00000
    177     -11.5817      1.00000
    178     -11.4996      1.00000
    179     -11.3512      1.00000
    180     -11.2915      1.00000
    181     -10.9568      1.00000
    182     -10.8387      1.00000
    183     -10.6876      1.00000
    184     -10.6350      1.00000
    185     -10.5304      1.00000
    186     -10.4449      1.00000
    187     -10.4295      1.00000
    188     -10.3051      1.00000
    189     -10.1698      1.00000
    190     -10.1170      1.00000
    191      -9.9959      1.00000
    192      -9.8880      1.00000
    193      -9.8097      1.00000
    194      -9.7360      1.00000
    195      -9.6175      1.00000
    196      -9.5779      1.00000
    197      -9.4308      1.00000
    198      -9.3267      1.00000
    199      -9.2918      1.00000
    200      -9.1729      1.00000
    201      -9.1213      1.00000
    202      -9.0495      1.00000
    203      -8.9911      1.00000
    204      -8.9421      1.00000
    205      -8.9076      1.00000
    206      -8.8827      1.00000
    207      -8.8308      1.00000
    208      -8.7734      1.00000
    209      -8.7653      1.00000
    210      -8.6582      1.00000
    211      -8.6311      1.00000
    212      -8.5875      1.00000
    213      -8.5013      1.00000
    214      -8.4703      1.00000
    215      -8.4562      1.00000
    216      -8.2523      1.00000
    217      -8.1952      1.00000
    218      -8.0435      1.00000
    219      -7.9690      1.00000
    220      -7.9512      1.00000
    221      -7.8773      1.00000
    222      -7.8442      1.00000
    223      -7.7491      1.00000
    224      -7.6798      1.00000
    225      -7.6215      1.00000
    226      -7.5911      1.00000
    227      -7.5702      1.00000
    228      -7.5267      1.00000
    229      -7.4896      1.00000
    230      -7.4333      1.00000
    231      -7.3921      1.00000
    232      -7.3677      1.00000
    233      -7.3476      1.00000
    234      -7.2763      1.00000
    235      -7.1156      1.00000
    236      -6.9738      1.00000
    237      -6.9118      1.00000
    238      -6.8541      1.00000
    239      -6.8030      1.00000
    240      -6.7652      1.00000
    241      -6.7195      1.00000
    242      -6.6808      1.00000
    243      -6.6681      1.00000
    244      -6.6026      1.00000
    245      -6.5905      1.00000
    246      -6.5269      1.00000
    247      -6.5177      1.00000
    248      -6.4433      1.00000
    249      -6.3999      1.00000
    250      -6.3615      1.00000
    251      -6.3559      1.00000
    252      -6.3145      1.00000
    253      -6.2668      1.00000
    254      -6.2399      1.00000
    255      -6.2045      1.00000
    256      -6.1891      1.00000
    257      -6.1639      1.00000
    258      -6.1079      1.00000
    259      -6.0972      1.00000
    260      -6.0797      1.00000
    261      -6.0419      1.00000
    262      -6.0178      1.00000
    263      -6.0064      1.00000
    264      -5.9837      1.00000
    265      -5.9298      1.00000
    266      -5.9010      1.00000
    267      -5.8854      1.00000
    268      -5.8584      1.00000
    269      -5.8534      1.00000
    270      -5.8204      1.00000
    271      -5.7951      1.00000
    272      -5.7695      1.00000
    273      -5.7680      1.00000
    274      -5.7207      1.00000
    275      -5.6861      1.00000
    276      -5.6313      1.00000
    277      -5.6051      1.00000
    278      -5.5895      1.00000
    279      -5.5826      1.00000
    280      -5.5597      1.00000
    281      -5.5289      1.00000
    282      -5.5118      1.00000
    283      -5.5005      1.00000
    284      -5.4536      1.00000
    285      -5.4207      1.00000
    286      -5.3863      1.00000
    287      -5.3652      1.00000
    288      -5.3626      1.00000
    289      -5.3374      1.00000
    290      -5.3183      1.00000
    291      -5.2958      1.00000
    292      -5.2836      1.00000
    293      -5.2573      1.00000
    294      -5.2472      1.00000
    295      -5.2210      1.00000
    296      -5.1906      1.00000
    297      -5.1046      1.00000
    298      -5.0361      1.00000
    299      -5.0312      1.00000
    300      -4.9969      1.00000
    301      -4.9532      1.00000
    302      -4.8637      1.00000
    303      -4.8038      1.00000
    304      -4.7560      1.00000
    305      -4.7456      1.00000
    306      -4.6979      1.00000
    307      -4.6633      1.00000
    308      -4.5844      1.00000
    309      -4.5581      1.00000
    310      -4.5172      1.00000
    311      -4.4970      1.00000
    312      -4.4510      1.00000
    313      -4.4349      1.00000
    314      -4.4236      1.00000
    315      -4.3803      1.00000
    316      -4.3629      1.00000
    317      -4.3550      1.00000
    318      -4.3440      1.00000
    319      -4.3052      1.00000
    320      -4.2510      1.00000
    321      -4.2013      1.00000
    322      -4.1807      1.00000
    323      -4.1507      1.00000
    324      -4.1224      1.00000
    325      -4.0890      1.00000
    326      -4.0589      1.00000
    327      -4.0462      1.00000
    328      -3.9886      1.00000
    329      -3.9589      1.00000
    330      -3.9259      1.00000
    331      -3.9211      1.00000
    332      -3.9107      1.00000
    333      -3.8965      1.00000
    334      -3.8690      1.00000
    335      -3.8414      1.00000
    336      -3.8329      1.00000
    337      -3.8079      1.00000
    338      -3.7919      1.00000
    339      -3.7335      1.00000
    340      -3.7169      1.00000
    341      -3.6916      1.00000
    342      -3.6604      1.00000
    343      -3.6213      1.00000
    344      -3.6026      1.00000
    345      -3.5372      1.00000
    346      -3.4889      1.00000
    347      -3.4482      1.00000
    348      -3.3947      1.00000
    349      -3.3320      1.00000
    350      -3.2346      1.00000
    351      -3.1914      1.00000
    352      -3.1674      1.00000
    353      -3.1561      1.00000
    354      -3.1003      1.00000
    355      -3.0793      1.00000
    356      -3.0501      1.00000
    357      -3.0160      1.00000
    358      -2.9452      1.00000
    359      -2.8794      1.00000
    360      -2.8642      1.00000
    361      -2.7876      1.00000
    362      -2.7615      1.00000
    363      -2.7023      1.00000
    364      -2.5823      1.00000
    365      -2.5690      1.00000
    366      -2.5442      1.00000
    367      -2.4924      1.00000
    368      -2.4700      1.00000
    369      -2.4239      1.00000
    370      -2.3869      1.00000
    371      -2.2202      1.00000
    372      -2.1866      1.00000
    373      -2.1477      1.00000
    374      -1.9932      1.00000
    375      -1.8691      1.00000
    376      -1.7984      1.00000
    377      -1.6994      1.00000
    378      -1.5045      1.00000
    379      -1.4008      1.00000
    380      -1.1472      1.00000
    381      -0.8906      1.00000
    382      -0.8752      1.00000
    383      -0.8466      1.00000
    384      -0.6550      1.00000
    385      -0.4702      1.00000
    386       1.7055      0.00000
    387       3.3955      0.00000
    388       4.0154      0.00000
    389       4.2057      0.00000
    390       4.3023      0.00000
    391       4.5491      0.00000
    392       4.7076      0.00000
    393       4.7738      0.00000
    394       4.9525      0.00000
    395       5.1013      0.00000
    396       5.1709      0.00000
    397       5.2967      0.00000
    398       5.3048      0.00000
    399       5.3728      0.00000
    400       5.4118      0.00000
    401       5.4774      0.00000
    402       5.5511      0.00000
    403       5.5747      0.00000
    404       5.6603      0.00000
    405       5.6767      0.00000
    406       5.7070      0.00000
    407       5.7644      0.00000
    408       5.8531      0.00000
    409       5.9243      0.00000
    410       5.9624      0.00000
    411       6.0452      0.00000
    412       6.0760      0.00000
    413       6.1282      0.00000
    414       6.1339      0.00000
    415       6.1483      0.00000
    416       6.1873      0.00000
    417       6.2037      0.00000
    418       6.2996      0.00000
    419       6.3810      0.00000
    420       6.4190      0.00000
    421       6.4464      0.00000
    422       6.4899      0.00000
    423       6.5403      0.00000
    424       6.5728      0.00000
    425       6.5805      0.00000
    426       6.6658      0.00000
    427       6.7609      0.00000
    428       6.8140      0.00000
    429       6.8708      0.00000
    430       6.9096      0.00000
    431       6.9146      0.00000
    432       6.9654      0.00000
    433       6.9783      0.00000
    434       7.0299      0.00000
    435       7.0599      0.00000
    436       7.1160      0.00000
    437       7.1228      0.00000
    438       7.1365      0.00000
    439       7.2000      0.00000
    440       7.2461      0.00000
    441       7.2811      0.00000
    442       7.2983      0.00000
    443       7.3251      0.00000
    444       7.3781      0.00000
    445       7.4168      0.00000
    446       7.4353      0.00000
    447       7.4672      0.00000
    448       7.4891      0.00000
    449       7.5054      0.00000
    450       7.5504      0.00000
    451       7.5570      0.00000
    452       7.6016      0.00000
    453       7.6077      0.00000
    454       7.6479      0.00000
    455       7.6694      0.00000
    456       7.7096      0.00000
    457       7.7364      0.00000
    458       7.7599      0.00000
    459       7.7999      0.00000
    460       7.8097      0.00000
    461       7.8477      0.00000
    462       7.8562      0.00000
    463       7.8871      0.00000
    464       7.9366      0.00000
    465       7.9424      0.00000
    466       7.9802      0.00000
    467       8.0085      0.00000
    468       8.0615      0.00000
    469       8.0854      0.00000
    470       8.0981      0.00000
    471       8.1151      0.00000
    472       8.1585      0.00000
    473       8.1945      0.00000
    474       8.2020      0.00000
    475       8.2098      0.00000
    476       8.2487      0.00000
    477       8.2744      0.00000
    478       8.3328      0.00000
    479       8.3467      0.00000
    480       8.3921      0.00000
    481       8.4249      0.00000
    482       8.4664      0.00000
    483       8.4833      0.00000
    484       8.5013      0.00000
    485       8.5462      0.00000
    486       8.5585      0.00000
    487       8.6668      0.00000
    488       8.6754      0.00000
    489       8.6968      0.00000
    490       8.7186      0.00000
    491       8.7882      0.00000
    492       8.8005      0.00000
    493       8.8138      0.00000
    494       8.8595      0.00000
    495       8.8975      0.00000
    496       8.9129      0.00000
    497       8.9774      0.00000
    498       8.9993      0.00000
    499       9.0246      0.00000
    500       9.0649      0.00000
    501       9.0982      0.00000
    502       9.1312      0.00000
    503       9.1780      0.00000
    504       9.1851      0.00000
    505       9.2173      0.00000
    506       9.2550      0.00000
    507       9.3007      0.00000
    508       9.3380      0.00000
    509       9.3878      0.00000
    510       9.4235      0.00000
    511       9.4384      0.00000
    512       9.5037      0.00000
    513       9.5105      0.00000
    514       9.5771      0.00000
    515       9.6005      0.00000
    516       9.6418      0.00000
    517       9.6697      0.00000
    518       9.6910      0.00000
    519       9.7507      0.00000
    520       9.8158      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
-79.891  16.174 -16.366   0.022   0.042  -0.052   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.003   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.002   0.004
  0.022   0.001   0.000 -73.654  -0.005  -0.029 -64.210  -0.002
  0.042   0.002   0.000  -0.005 -73.591   0.003  -0.002 -64.155
 -0.052   0.000  -0.002  -0.029   0.003 -73.629  -0.027  -0.002
  0.019   0.003   0.002 -64.210  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.155  -0.002  -0.000 -55.983
 -0.045  -0.002  -0.004  -0.027  -0.002 -64.186  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.019   0.003   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.811
  0.002   0.021  -0.040   0.003   0.029   8.319   0.011   0.036
 -0.036  -0.004  -0.014  -0.035   0.004   0.011  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.010   0.004   0.024   0.011
  0.031  -0.005   0.007  -0.009   0.032   0.024  -0.008   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.036  -0.012  -0.001
  0.003  -0.003   0.069   0.018  -0.011   0.005   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.002
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.105  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.021   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.005  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.034   0.064  -0.075   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.561  -0.004  -0.013 -64.138   0.002
  0.064  -0.009   0.043  -0.004 -73.526   0.006   0.002 -64.102
 -0.075   0.011  -0.048  -0.013   0.006 -73.554  -0.017  -0.005
  0.031  -0.004   0.015 -64.138   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.102  -0.005   0.005 -55.938
 -0.067   0.011  -0.027  -0.017  -0.005 -64.124  -0.019  -0.011
  0.024  -0.003  -0.026   8.383  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.016
  0.020   0.003  -0.007  -0.007   0.035   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.034   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.018   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.050   0.006  -0.006   0.035   0.008  -0.004
  0.089   0.044  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.041   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.056
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.013
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.007  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.032
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.012   0.059
 -0.004   0.005   0.001  -0.018  -0.042   0.046  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.210  -0.000   0.030   0.057   0.001  -0.032  -0.062  -0.000   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.339   0.329  -0.408  -0.375  -0.352   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.057  -0.002   0.329   2.623  -0.578  -0.352  -0.679   0.618   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.578   2.835   0.438   0.618  -0.907  -0.011  -0.016   0.026   0.060  -0.016   0.043   0.081
 -0.001  -0.032   0.001  -0.375  -0.352   0.438   0.419   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.051   0.026   0.013
 -0.001  -0.062   0.002  -0.352  -0.679   0.618   0.377   0.743  -0.662  -0.010  -0.020   0.017   0.003  -0.030  -0.058   0.050
  0.002  -0.000  -0.003   0.438   0.618  -0.907  -0.469  -0.662   0.989   0.012   0.017  -0.026  -0.065   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.003  -0.065  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.016  -0.051  -0.030   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.058  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.081   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.109   0.000  -0.002   0.007  -0.060   0.002  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.038
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.001   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.492  -0.001   0.255   0.371  -0.413  -0.278  -0.405   0.450   0.008   0.011  -0.013  -0.110   0.083   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.255  -0.000   0.128   0.159  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.159   0.253  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.316   0.198   0.289  -0.346  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.278   0.001  -0.137  -0.176   0.198   0.146   0.193  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.193   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.198   0.289  -0.346  -0.219  -0.319   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.110   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.083  -0.001   0.076   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.034  -0.092   0.014  -0.037   0.100  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.017
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.004  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.000  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0071
    FORNL :  cpu time      0.3112: real time      0.3120
    STRESS:  cpu time      3.0755: real time      3.0834
    FORCOR:  cpu time      0.4209: real time      0.4219
    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   999.87506   999.87506   999.87506
  Ewald    2331.90181   -91.65904 -5444.15711  -155.27143   580.78379 -1670.68341
  Hartree 25118.18577 23016.07837 18297.44698  -208.64880   547.37338 -1622.01907
  E(xc)   -4579.29649 -4579.33950 -4578.22493    -0.55197     0.34838    -0.32850
  Local  -42840.78670-38318.76887-28247.10141   365.63991 -1128.60972  3288.92651
  n-local   444.33658   431.37777   421.15816     8.51219    -5.25078     3.75409
  augment  3755.65145  3756.54934  3758.31358    -0.73794    -0.44005     1.26458
  Kinetic 14770.10616 14785.92559 14792.79703    -8.86092     5.89237    -0.83184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02637     0.03872     0.10737     0.08105     0.09736     0.08236
  in kB      -0.01845     0.02710     0.07514     0.05672     0.06814     0.05764
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.32
      direct lattice vectors                 reciprocal lattice vectors
    13.685296851  0.207406395  0.076973443     0.072448326  0.041123120 -0.000078540
    -6.663115045 11.738460685 -0.119666399    -0.001283977  0.084468156  0.000680385
     0.079242014 -0.112616292 14.130572980    -0.000405521  0.000491319  0.070774728

  length of vectors
    13.687084869 13.498254754 14.131243911     0.083305925  0.084480654  0.070777595


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.233E+03 0.114E+03   0.309E+03 -.235E+03 -.117E+03   -.132E+01 0.201E+01 0.285E+01
   -.113E+02 0.402E+03 0.304E+03   0.445E+01 -.402E+03 -.303E+03   0.688E+01 -.382E+00 -.113E+01
   -.629E+02 -.240E+03 -.182E+03   0.622E+02 0.252E+03 0.184E+03   0.609E+00 -.116E+02 -.206E+01
   -.319E+03 -.155E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.201E+01 -.377E+01 -.873E+00
   0.170E+03 0.218E+03 -.174E+03   -.166E+03 -.219E+03 0.171E+03   -.359E+01 0.137E+01 0.364E+01
   0.930E+02 -.570E+03 -.343E+03   -.954E+02 0.575E+03 0.345E+03   0.242E+01 -.469E+01 -.208E+01
   -.254E+03 -.134E+03 0.208E+03   0.256E+03 0.136E+03 -.209E+03   -.217E+01 -.180E+01 0.162E+01
   0.532E+01 0.335E+03 0.282E+03   -.155E+02 -.327E+03 -.273E+03   0.102E+02 -.813E+01 -.899E+01
   0.542E+02 0.303E+03 0.185E+03   -.537E+02 -.301E+03 -.183E+03   -.537E+00 -.146E+01 -.226E+01
   -.139E+03 -.234E+03 0.143E+03   0.137E+03 0.227E+03 -.144E+03   0.181E+01 0.636E+01 0.144E+01
   0.282E+02 0.285E+03 0.135E+03   -.162E+02 -.287E+03 -.136E+03   -.120E+02 0.207E+01 0.165E+01
   -.201E+03 -.416E+02 -.250E+03   0.209E+03 0.348E+02 0.248E+03   -.790E+01 0.678E+01 0.204E+01
   0.699E+00 -.286E+03 -.158E+03   -.595E+01 0.282E+03 0.159E+03   0.526E+01 0.396E+01 -.219E+00
   0.215E+03 -.526E+02 0.273E+03   -.216E+03 0.547E+02 -.265E+03   0.120E+01 -.207E+01 -.836E+01
   -.231E+03 -.134E+03 0.171E+03   0.229E+03 0.134E+03 -.178E+03   0.125E+01 -.224E+00 0.683E+01
   0.276E+02 0.248E+03 0.240E+03   -.236E+02 -.254E+03 -.241E+03   -.391E+01 0.533E+01 0.183E+01
   -.311E+03 0.259E+03 -.244E+03   0.312E+03 -.261E+03 0.249E+03   -.273E+00 0.211E+01 -.563E+01
   -.272E+03 0.827E+02 -.227E+03   0.272E+03 -.868E+02 0.219E+03   0.201E+00 0.409E+01 0.777E+01
   0.374E+03 -.255E+03 0.382E+03   -.373E+03 0.259E+03 -.371E+03   -.131E+01 -.347E+01 -.107E+02
   0.342E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.278E+01 0.748E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.894E+01 -.795E+00 -.200E+01
   0.436E+03 0.211E+03 -.250E+03   -.442E+03 -.205E+03 0.256E+03   0.601E+01 -.629E+01 -.587E+01
   0.884E+02 -.273E+03 -.305E+03   -.875E+02 0.271E+03 0.293E+03   -.887E+00 0.272E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.116E+03   0.140E+01 -.963E+00 -.568E+01
   0.978E+02 0.477E+02 -.928E+02   -.951E+02 -.520E+02 0.897E+02   -.288E+01 0.452E+01 0.331E+01
   -.546E+02 -.120E+03 -.780E+02   0.590E+02 0.122E+03 0.745E+02   -.455E+01 -.171E+01 0.363E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.397E+01 -.290E+01 -.319E+01
   0.845E+02 -.792E+02 0.981E+02   -.850E+02 0.793E+02 -.104E+03   0.589E+00 -.114E+00 0.645E+01
   -.159E+03 0.818E+02 -.134E+03   0.160E+03 -.811E+02 0.140E+03   -.463E+00 -.756E+00 -.630E+01
   -.715E+02 0.133E+03 -.106E+03   0.675E+02 -.132E+03 0.101E+03   0.422E+01 -.121E+01 0.565E+01
   -.668E+02 0.789E+02 -.116E+03   0.661E+02 -.795E+02 0.115E+03   0.826E+00 0.650E+00 0.129E+01
   0.410E+01 0.179E+03 0.110E+03   -.348E+01 -.180E+03 -.105E+03   -.669E+00 0.642E+00 -.522E+01
   -.148E+03 -.118E+03 0.130E+03   0.145E+03 0.122E+03 -.128E+03   0.278E+01 -.479E+01 -.154E+01
   -.128E+03 -.443E+02 0.808E+02   0.129E+03 0.419E+02 -.803E+02   -.106E+01 0.255E+01 -.483E+00
   0.141E+03 0.125E+02 -.999E+02   -.135E+03 -.177E+02 0.983E+02   -.604E+01 0.538E+01 0.169E+01
   0.488E+02 -.860E+02 0.888E+02   -.469E+02 0.857E+02 -.951E+02   -.201E+01 0.322E+00 0.655E+01
   0.815E+02 0.998E+02 -.601E+02   -.797E+02 -.952E+02 0.623E+02   -.179E+01 -.481E+01 -.222E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.170E+01 -.255E+01
   0.721E+02 0.473E+02 -.378E+03   -.650E+02 -.573E+02 0.386E+03   -.709E+01 0.101E+02 -.801E+01
   0.737E+02 0.124E+02 -.345E+03   -.545E+02 -.409E+00 0.366E+03   -.193E+02 -.120E+02 -.216E+02
   0.369E+01 -.185E+03 0.420E+03   0.111E+02 0.189E+03 -.445E+03   -.148E+02 -.384E+01 0.249E+02
   0.111E+03 0.957E+02 0.362E+03   -.113E+03 -.802E+02 -.387E+03   0.239E+01 -.156E+02 0.251E+02
   0.406E+02 -.136E+03 -.294E+03   -.169E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.938E+02 -.117E+03 0.272E+03   0.115E+03 0.980E+02 -.289E+03   -.208E+02 0.194E+02 0.171E+02
   0.809E+02 -.160E+03 -.188E+03   -.514E+02 0.178E+03 0.193E+03   -.296E+02 -.181E+02 -.473E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.177E+02 0.260E+01
   0.196E+03 -.188E+03 0.129E+03   -.211E+03 0.209E+03 -.128E+03   0.146E+02 -.217E+02 -.992E+00
   -.210E+03 -.504E+02 -.281E+03   0.215E+03 0.384E+02 0.304E+03   -.579E+01 0.121E+02 -.229E+02
   -.649E+02 -.118E+03 0.301E+03   0.861E+02 0.104E+03 -.322E+03   -.212E+02 0.147E+02 0.212E+02
   -.551E+02 0.510E+02 -.364E+03   0.369E+02 -.327E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.639E+02 0.200E+01 0.358E+03   0.397E+02 -.115E+02 -.377E+03   0.243E+02 0.954E+01 0.187E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.291E+02
   -.933E+02 0.574E+02 0.146E+03   0.728E+02 -.622E+02 -.151E+03   0.206E+02 0.481E+01 0.466E+01
   0.957E+02 0.117E+03 -.330E+03   -.113E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.113E+03 0.160E+03 0.432E+03   -.117E+03 -.169E+03 -.456E+03   0.400E+01 0.870E+01 0.245E+02
   -.146E+03 -.631E+02 -.239E+03   0.143E+03 0.609E+02 0.261E+03   0.285E+01 0.224E+01 -.221E+02
   -.201E+02 -.215E+03 -.170E+03   0.139E+02 0.217E+03 0.182E+03   0.622E+01 -.254E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.293E+02 0.252E+01
   -.712E+02 0.497E+03 0.724E+02   0.895E+02 -.524E+03 -.686E+02   -.184E+02 0.271E+02 -.382E+01
   -.363E+03 -.266E+03 0.748E+02   0.369E+03 0.294E+03 -.678E+02   -.675E+01 -.278E+02 -.699E+01
   0.367E+03 -.200E+02 0.996E+02   -.393E+03 -.160E+01 -.952E+02   0.264E+02 0.217E+02 -.443E+01
   -.188E+03 0.348E+03 0.208E+02   0.221E+03 -.364E+03 -.137E+02   -.332E+02 0.165E+02 -.705E+01
   0.381E+03 -.124E+03 -.925E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.244E+02
   -.688E+02 0.384E+03 -.790E+02   0.909E+02 -.403E+03 0.964E+02   -.221E+02 0.192E+02 -.176E+02
   0.131E+03 -.392E+03 0.759E+02   -.155E+03 0.406E+03 -.968E+02   0.247E+02 -.135E+02 0.209E+02
   -.402E+03 0.110E+03 -.601E+01   0.428E+03 -.978E+02 -.821E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.126E+02 0.235E+01
   0.646E+02 -.395E+03 0.258E+02   -.915E+02 0.414E+03 -.406E+02   0.270E+02 -.184E+02 0.149E+02
   -.342E+03 -.296E+03 -.238E+03   0.357E+03 0.313E+03 0.254E+03   -.153E+02 -.179E+02 -.159E+02
   -.399E+03 0.539E+01 -.235E+02   0.428E+03 0.127E+02 0.129E+02   -.291E+02 -.182E+02 0.106E+02
   0.302E+03 0.322E+03 -.225E+02   -.309E+03 -.352E+03 0.127E+02   0.787E+01 0.301E+02 0.983E+01
   0.142E+03 0.180E+03 0.115E+03   -.143E+03 -.183E+03 -.124E+03   0.101E+01 0.274E+01 0.899E+01
   0.559E+02 0.203E+03 0.144E+03   -.783E+02 -.196E+03 -.141E+03   0.225E+02 -.759E+01 -.329E+01
   -.105E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.960E+01 -.968E+01 -.804E+01
   -.877E+02 -.424E+03 -.444E+03   0.919E+02 0.438E+03 0.463E+03   -.418E+01 -.136E+02 -.194E+02
   0.287E+03 0.245E+03 -.347E+03   -.315E+03 -.229E+03 0.368E+03   0.276E+02 -.154E+02 -.206E+02
   -.140E+03 0.247E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.747E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.465E+03   -.814E+01 0.223E+01 0.292E+02
   0.393E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.678E+01 0.449E+00 -.305E+02
   0.723E+02 0.403E+03 0.279E+03   -.737E+02 -.423E+03 -.292E+03   0.136E+01 0.199E+02 0.122E+02
   0.171E+03 0.101E+03 -.287E+03   -.187E+03 -.111E+03 0.319E+03   0.153E+02 0.969E+01 -.320E+02
   -.135E+03 -.138E+03 0.344E+03   0.152E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.245E+02
   -.338E+03 -.833E+02 0.438E+03   0.356E+03 0.839E+02 -.462E+03   -.181E+02 -.563E+00 0.240E+02
   0.228E+02 -.174E+03 -.370E+03   0.170E+01 0.180E+03 0.397E+03   -.246E+02 -.612E+01 -.281E+02
   0.956E+02 0.313E+03 0.425E+03   -.103E+03 -.328E+03 -.448E+03   0.750E+01 0.154E+02 0.224E+02
   0.227E+03 -.874E+02 0.403E+03   -.217E+03 0.109E+03 -.421E+03   -.107E+02 -.219E+02 0.180E+02
   -.214E+03 0.583E+02 -.391E+03   0.203E+03 -.774E+02 0.411E+03   0.113E+02 0.192E+02 -.198E+02
   0.237E+03 -.598E+02 0.285E+03   -.235E+03 0.861E+02 -.301E+03   -.168E+01 -.264E+02 0.160E+02
   0.532E+02 0.430E+02 0.315E+03   -.338E+02 -.239E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.856E+02 -.478E+02 -.344E+03   0.704E+02 0.291E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.213E+03 0.923E+02 -.290E+03   0.212E+03 -.119E+03 0.305E+03   0.119E+01 0.264E+02 -.153E+02
   0.341E+03 -.348E+03 0.131E+03   -.363E+03 0.365E+03 -.139E+03   0.213E+02 -.166E+02 0.850E+01
   0.259E+03 -.516E+03 0.915E+02   -.268E+03 0.535E+03 -.962E+02   0.819E+01 -.188E+02 0.476E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.111E+01 0.845E+01 0.569E+01
   -.402E+03 0.229E+02 -.186E+03   0.419E+03 -.244E+02 0.181E+03   -.169E+02 0.150E+01 0.512E+01
   0.123E+03 0.153E+03 -.698E+02   -.128E+03 -.149E+03 0.431E+02   0.479E+01 -.343E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.307E+03 -.242E+03 0.795E+02   0.213E+02 0.137E+02 0.224E+02
   -.307E+03 -.502E+02 -.705E+02   0.325E+03 0.570E+02 0.462E+02   -.179E+02 -.677E+01 0.243E+02
   -.319E+03 -.300E+02 -.376E+02   0.334E+03 0.428E+02 0.873E+01   -.149E+02 -.128E+02 0.290E+02
   0.124E+03 -.249E+03 -.450E+02   -.131E+03 0.259E+03 0.174E+02   0.673E+01 -.103E+02 0.277E+02
   0.446E+03 0.266E+02 0.769E+02   -.463E+03 -.354E+02 -.507E+02   0.165E+02 0.888E+01 -.263E+02
   -.178E+03 0.362E+03 0.413E+02   0.184E+03 -.375E+03 -.139E+02   -.694E+01 0.137E+02 -.276E+02
   0.240E+03 0.169E+02 0.197E+03   -.248E+03 -.200E+02 -.194E+03   0.850E+01 0.308E+01 -.307E+01
   0.283E+03 0.323E+02 0.208E+01   -.311E+03 -.435E+02 -.630E+01   0.281E+02 0.113E+02 0.423E+01
   -.288E+03 0.358E+03 -.107E+03   0.303E+03 -.376E+03 0.114E+03   -.153E+02 0.182E+02 -.784E+01
   -.178E+03 0.450E+03 -.563E+02   0.186E+03 -.473E+03 0.621E+02   -.728E+01 0.232E+02 -.586E+01
   -.267E+03 -.328E+03 0.911E+02   0.279E+03 0.334E+03 -.668E+02   -.119E+02 -.591E+01 -.244E+02
   -.273E+03 -.262E+03 0.851E+02   0.293E+03 0.276E+03 -.644E+02   -.201E+02 -.141E+02 -.208E+02
   0.396E+02 -.318E+02 -.103E+03   -.479E+02 0.220E+02 0.106E+03   0.841E+01 0.978E+01 -.344E+01
 -----------------------------------------------------------------------------------------------
   0.102E+00 -.449E+01 0.877E+01   -.149E-12 -.143E-11 -.128E-12   -.149E+00 0.485E+01 -.889E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04576      8.02953      9.61756        -0.011607     -0.005388     -0.008528
     -1.36000      5.19723      7.70053        -0.000715     -0.009663      0.006632
     12.09794      2.88905      1.48012        -0.003039     -0.002976      0.024854
      3.10243      7.83821      7.89099         0.016139      0.001422     -0.004607
      3.97469      3.98908      6.25319         0.008006     -0.008790      0.005876
     -1.27884     10.44233     10.87706         0.010163     -0.005791     -0.009120
      8.43567      6.71135      3.12402         0.008363      0.016308      0.007446
      8.34458      1.50140      3.11619         0.013423      0.021186      0.023380
      8.56508      9.10837     12.78336         0.003628      0.003483      0.020099
     -3.77254     11.50797     12.67809        -0.022562      0.017108      0.015308
      5.52448      8.87146     12.61829         0.005915      0.009080     -0.012717
      8.48668      9.30168      1.70463         0.018934     -0.009918     -0.039925
      1.61390      2.84104      1.56080         0.007487      0.000810      0.009092
     -1.38772      2.58427     12.56749         0.002452     -0.010373     -0.022668
      9.83431      4.17768      3.24486        -0.065054     -0.024590     -0.017600
      5.36705      1.38430      3.00902         0.019161     -0.007104      0.006454
      1.62167      5.11783     10.94758        -0.002450     -0.019927      0.028198
      8.59760      1.29786      6.15817         0.007342      0.007901     -0.004382
     -1.33915     10.56951      7.75562         0.006380     -0.003183     -0.026166
      5.45728      6.79871      3.14178        -0.008093      0.014975      0.009834
      1.77248     10.60770     10.93581        -0.003400     -0.012387      0.002600
     -2.78112      7.78817     10.76899        -0.001047     -0.012532     -0.012949
      8.47984      6.54691      6.33472         0.003406     -0.000110     -0.000415
     -1.46655      5.02730     10.85266        -0.014345      0.002149     -0.010998
      5.49959      1.43175      6.25901         0.001411      0.011625     -0.006954
      5.45847      6.66438      6.40095        -0.004979     -0.014493     -0.010190
     -2.88123      7.80112      7.58802         0.000593      0.007952     -0.003967
      3.83198      4.11728      3.09042         0.019015     -0.010578     -0.008951
      3.19249      7.80728     11.02621         0.005087     -0.016369     -0.016920
     10.09430      4.06427      6.39512         0.007458      0.007014     -0.002460
      2.94981      0.11428      1.80570         0.013581     -0.018808      0.028765
      1.66036      5.17028      7.73379         0.000887     -0.001564      0.013690
      1.80445     10.52494      7.72761         0.007572     -0.032693      0.010628
      1.86161      2.63010     12.61939        -0.007817      0.009236     -0.002383
      5.26219      9.32077      1.55485        -0.015112     -0.014603     -0.001939
      4.21142     11.70856     12.36364         0.009560      0.003485     -0.001561
     10.72878      0.27578      1.38562        -0.001604      0.008907      0.007060
     11.97023      1.13532      1.44046         0.021135     -0.021282     -0.014744
     -1.31049      8.75904     10.76020         0.007946      0.017456     -0.001504
     -0.05099      5.29643     11.34179         0.006205      0.015003      0.011867
     -1.87624      6.62695      7.15933         0.018721     -0.009764      0.001462
      2.22470      6.55382      7.32889        -0.008572     -0.003808      0.002386
      6.93547      1.65768      6.71213         0.004839     -0.010216      0.009265
      5.01008     10.47079     12.07083        -0.001251     -0.006937     -0.008055
      6.69522      9.71982      1.69379        -0.009310      0.012431      0.021000
     -5.18007     10.52513     12.63719         0.022709     -0.003531     -0.006197
      8.49077      3.07730      3.22608         0.028018     -0.013227     -0.007126
      4.87286      5.24497      6.76450         0.013482      0.010015      0.008065
      4.72567      3.00055      2.59816        -0.006089      0.020745     -0.003918
      2.40138      9.03031     11.41049        -0.009564     -0.001664     -0.000686
      0.36267     10.33388      7.32095         0.017046     -0.000024     -0.017496
      9.18321      5.08964      7.08014         0.006087     -0.006956     -0.000076
      0.33696      2.52623     12.49743         0.021171     -0.007627     -0.009807
      2.12735      1.33787      2.23496         0.004200     -0.006363     -0.001935
      6.96066      6.53637      2.44402         0.037243     -0.011776      0.001302
     11.18040      3.29048      2.67846        -0.027787      0.036575      0.036277
     -2.40507     10.90427     11.86958        -0.044981     -0.009442      0.022026
     -1.94434      3.66253     11.28868        -0.015682     -0.003508     -0.018003
     -2.17306      3.96694      7.04182        -0.000658      0.000728      0.008735
      4.55557      7.66469      7.17027         0.002094      0.001025      0.002293
      4.87074      0.18417      6.83537        -0.003922      0.026039     -0.015556
      4.56153      7.77539     11.63952         0.004995     -0.011129      0.011551
      4.75801      8.32113      2.57787         0.009675      0.007317      0.002571
      4.26169      0.13045      2.60401         0.024267      0.011702     -0.013173
     -4.13192      7.64219      6.74774        -0.016279      0.010583     -0.015825
      2.34241      3.77456     11.70728        -0.018515     -0.001697      0.000886
      2.40802      4.02428      2.60488        -0.005948      0.012046     -0.002034
      2.90101     11.76543     11.61919        -0.016083      0.017900      0.001739
      8.85922      8.25037      2.99553        -0.013538      0.014853     -0.003970
      2.47461     11.66376      6.99911        -0.016469      0.009643     -0.021009
      2.48142      4.13051      6.93774        -0.000865     -0.013100     -0.006845
     -4.08713      8.34414     11.61380        -0.040524      0.013773      0.055185
      9.51166      0.84048      2.04567         0.000354      0.022274     -0.005110
     -0.06191      2.98626      1.64875        -0.003241     -0.000976     -0.019432
      0.18324     10.86228     11.39569         0.060020     -0.024977      0.004702
     -2.39909      6.12674     11.24867         0.016697     -0.034970     -0.003345
      0.22162      5.04771      7.20610        -0.004142      0.003927     -0.002939
      2.55447      9.20747      7.26791        -0.003427     -0.016577     -0.010409
      4.64292      2.64896      6.83657        -0.006672     -0.003683      0.009973
      7.12184      8.49123     12.40254        -0.005848     -0.001274      0.014078
      4.36468     10.63377      1.92193        -0.008826      0.021801      0.008596
      2.51503      1.36458     12.13201         0.007998     -0.026117     -0.010841
      9.50939      5.68278      2.52438        -0.004920      0.059424     -0.000827
      6.83202      6.76447      7.00108        -0.024637     -0.003215      0.003803
      6.95293      1.06195      2.47541        -0.007161      0.034634      0.003951
     -2.18580      9.10356      7.25618        -0.017918     -0.033540     -0.001941
      2.45023      6.54857     11.38817        -0.006760      0.013767     -0.002711
      4.36273      5.49131      2.78755        -0.003297     -0.006911     -0.007100
     11.68791      1.20264     12.25175        -0.022348     -0.036776     -0.012055
     -4.49571     10.62320      2.06078        -0.004649      0.010384      0.017336
      9.60944      2.64893      6.65067         0.003957      0.008583      0.007597
     11.65914      3.21220     14.16228         0.008478     -0.009878      0.024743
     -1.52355     10.98880      9.37426        -0.015242     -0.009430      0.006561
     -1.38389      4.97335      9.27974        -0.001699      0.008978     -0.008582
      3.42659      7.79296      9.45705         0.001966     -0.006547      0.025928
      5.36186      1.50901      4.76934        -0.002331     -0.016425     -0.022005
      4.83522      8.93503      0.15163         0.016931      0.008280     -0.003241
      3.28815      0.21089      0.32961         0.000054     -0.004451     -0.007047
     10.34208      4.38994      4.95954         0.023238      0.006239      0.034556
      5.31199      6.91000      4.93284         0.004136     -0.006625     -0.003987
     -3.18600      7.59012      9.04570        -0.008421     -0.003636     -0.010842
      1.78739      4.88481      9.19230        -0.003473     -0.000847     -0.031606
      3.76201      3.99940      4.68059         0.003121      0.000729      0.003536
      3.74548     11.61914     13.90996         0.009126      0.002247      0.004289
     -4.78139      8.55858      0.06558        -0.028561      0.023063     -0.009278
      8.65324      0.80093      4.53124         0.020322      0.029365     -0.014786
      2.04436     10.65817      9.20903        -0.007591      0.018451      0.012380
      2.25743      2.97854     14.05387        -0.009085      0.002560     -0.011715
      8.21393      6.34183      4.70002        -0.004083     -0.024433     -0.005403
 -----------------------------------------------------------------------------------
    total drift:                               -0.046893      0.365214     -0.119637


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03341519 eV

  energy  without entropy=    -1004.03341519  energy(sigma->0) =    -1004.03341519
 
 d Force = 0.4790213E-03[ 0.189E-04, 0.939E-03]  d Energy = 0.2636134E-03 0.215E-03
 d Force = 0.9428530E+00[ 0.944E+00, 0.941E+00]  d Ewald  = 0.9273043E+00 0.155E-01


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


    POTLOK:  cpu time      2.2867: real time      2.2927


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


 stress matrix after NEB project (eV)
     -0.02637      0.08155      0.08236
      0.08105      0.03872      0.09744
      0.08283      0.09736      0.10737
  FORCES: max atom, RMS     0.071739    0.026686
  FORCE total and by dimension    0.278612    0.065054
  Stress total and by dimension    0.244049    0.107367


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47041.70 KBytes
  max/ min on nodes  :       1797.43       1009.12

    ORTHCH:  cpu time      0.1762: real time      0.1767
    POTLOK:  cpu time      2.2355: real time      2.2411
    EDDIAG:  cpu time      0.5452: real time      0.5467
     LOOP+:  cpu time    212.1175: real time    212.6674


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.7962: real time      2.8033
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8032: real time      2.8103

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) : 0.1226422E-03  (-0.1402593E-01)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610917 magnetization       0.0668176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66431.61757503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84110462
  PAW double counting   =     84693.66511099   -92128.06953796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.89010699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03329251 eV

  energy without entropy =    -1004.03329251  energy(sigma->0) =    -1004.03329251


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




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


    TRIAL :  cpu time      3.2226: real time      3.2311
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2240: real time      3.2327

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.8500182E-03  (-0.8500178E-03)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610917 magnetization       0.0668176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66431.61757503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84110462
  PAW double counting   =     84693.66511099   -92128.06953796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.89095701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414252 eV

  energy without entropy =    -1004.03414252  energy(sigma->0) =    -1004.03414252


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




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


    TRIAL :  cpu time      3.4774: real time      3.4863
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4782: real time      3.4875

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.4346164E-04  (-0.4346092E-04)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610917 magnetization       0.0668176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66431.61757503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84110462
  PAW double counting   =     84693.66511099   -92128.06953796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.89100047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03418599 eV

  energy without entropy =    -1004.03418599  energy(sigma->0) =    -1004.03418599


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




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


    TRIAL :  cpu time      3.4146: real time      3.4235
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4157: real time      3.4249

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.3872337E-05  (-0.3873523E-05)
 number of electron     770.9999907 magnetization       1.0000000
 augmentation part      164.1610917 magnetization       0.0668176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66431.61757503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84110462
  PAW double counting   =     84693.66511099   -92128.06953796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.89100434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03418986 eV

  energy without entropy =    -1004.03418986  energy(sigma->0) =    -1004.03418986


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




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


    TRIAL :  cpu time      3.3631: real time      3.3718
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1731: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      3.5376: real time      3.5467

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.5551119E-06  (-0.5549239E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1596717 magnetization       0.0667422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66431.61757503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84110462
  PAW double counting   =     84693.66511099   -92128.06953796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.89100490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03419041 eV

  energy without entropy =    -1004.03419041  energy(sigma->0) =    -1004.03419041


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5348: real time      0.5363
    SETDIJ:  cpu time      1.8081: real time      1.8126
    TRIAL :  cpu time      1.9963: real time      2.0018
    CORREC:  cpu time      3.2221: real time      3.2308
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.7217: real time      7.7421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2105753E-03  (-0.5038721E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1591827 magnetization       0.0667294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.58133742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89964997
  PAW double counting   =     84692.78288739   -92127.09835663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.07453501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03397984 eV

  energy without entropy =    -1004.03397984  energy(sigma->0) =    -1004.03397984


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8033: real time      1.8079
    TRIAL :  cpu time      1.9969: real time      2.0024
    CORREC:  cpu time      3.2158: real time      3.2241
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.6409: real time      7.6609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5008449E-05  (-0.1052461E-04)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1593132 magnetization       0.0667165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.45342425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89378797
  PAW double counting   =     84692.72896872   -92126.99941492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.24161423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03398485 eV

  energy without entropy =    -1004.03398485  energy(sigma->0) =    -1004.03398485


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4725
    SETDIJ:  cpu time      1.8177: real time      1.8223
    TRIAL :  cpu time      2.0075: real time      2.0129
    CORREC:  cpu time      3.2139: real time      3.2224
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6700: real time      7.6906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867625E-05  (-0.2269207E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1594686 magnetization       0.0667310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.33337121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88525962
  PAW double counting   =     84692.99667495   -92127.29894407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32132587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03399471 eV

  energy without entropy =    -1004.03399471  energy(sigma->0) =    -1004.03399471


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4644
    SETDIJ:  cpu time      1.8407: real time      1.8453
    TRIAL :  cpu time      1.9911: real time      1.9967
    CORREC:  cpu time      3.2276: real time      3.2364
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6818: real time      7.7027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1459339E-05  (-0.5035233E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1589812 magnetization       0.0667636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.37237346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88635891
  PAW double counting   =     84693.08428002   -92127.41186726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25810624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03399617 eV

  energy without entropy =    -1004.03399617  energy(sigma->0) =    -1004.03399617


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.7751: real time      1.7796
    TRIAL :  cpu time      2.0150: real time      2.0206
    CORREC:  cpu time      3.2502: real time      3.2588
    CHARGE:  cpu time      0.1585: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6600: real time      7.6806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5284252E-05  (-0.3217845E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1587001 magnetization       0.0667367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.31190652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88217027
  PAW double counting   =     84693.19927329   -92127.51894049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32230988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03400146 eV

  energy without entropy =    -1004.03400146  energy(sigma->0) =    -1004.03400146


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.7642: real time      1.7687
    TRIAL :  cpu time      2.0091: real time      2.0145
    CORREC:  cpu time      2.7654: real time      2.7725
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.1553: real time      7.1746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3513211E-05  ( 0.1988271E-04)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1589827 magnetization       0.0666997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.22739891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87841346
  PAW double counting   =     84693.14130915   -92127.43150113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43253941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03400497 eV

  energy without entropy =    -1004.03400497  energy(sigma->0) =    -1004.03400497


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4685
    SETDIJ:  cpu time      1.7597: real time      1.7642
    TRIAL :  cpu time      2.0093: real time      2.0149
    CORREC:  cpu time      3.2657: real time      3.2746
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6617: real time      7.6821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8042378E-05  (-0.1028772E-04)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597557 magnetization       0.0667132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.19650354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87581731
  PAW double counting   =     84693.21627337   -92127.53092439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.43638764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03401301 eV

  energy without entropy =    -1004.03401301  energy(sigma->0) =    -1004.03401301


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




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


    POTLOK:  cpu time      0.4598: real time      0.4611
    SETDIJ:  cpu time      1.7787: real time      1.7833
    TRIAL :  cpu time      2.0049: real time      2.0103
    CORREC:  cpu time      3.2500: real time      3.2586
    CHARGE:  cpu time      0.1592: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.6536: real time      7.6742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8801318E-05  (-0.7718571E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1591350 magnetization       0.0667269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.22838860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87456834
  PAW double counting   =     84693.43516944   -92127.82750635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.32557651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03402182 eV

  energy without entropy =    -1004.03402182  energy(sigma->0) =    -1004.03402182


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4632
    SETDIJ:  cpu time      1.7647: real time      1.7691
    TRIAL :  cpu time      2.0150: real time      2.0207
    CORREC:  cpu time      3.2196: real time      3.2284
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      7.6280: real time      7.6487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8010960E-05  (-0.3742562E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1591381 magnetization       0.0667439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.12661166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87064248
  PAW double counting   =     84693.31306526   -92127.64740297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.48143481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03402983 eV

  energy without entropy =    -1004.03402983  energy(sigma->0) =    -1004.03402983


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8054: real time      1.8100
    TRIAL :  cpu time      1.9987: real time      2.0042
    CORREC:  cpu time      2.7048: real time      2.7119
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.1270: real time      7.1460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357847E-06  ( 0.3757362E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1590968 magnetization       0.0667542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13981134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87118043
  PAW double counting   =     84693.32213642   -92127.65894326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46630418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403006 eV

  energy without entropy =    -1004.03403006  energy(sigma->0) =    -1004.03403006


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.7714: real time      1.7760
    TRIAL :  cpu time      2.0075: real time      2.0131
    CORREC:  cpu time      3.2477: real time      3.2562
    CHARGE:  cpu time      0.1580: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6453: real time      7.6660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6617047E-06  (-0.7616451E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1590903 magnetization       0.0667606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14176518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87128440
  PAW double counting   =     84693.31573237   -92127.64954151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46745267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403072 eV

  energy without entropy =    -1004.03403072  energy(sigma->0) =    -1004.03403072


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.8121: real time      1.8167
    TRIAL :  cpu time      1.9954: real time      2.0009
    CORREC:  cpu time      3.1747: real time      3.1831
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6001: real time      7.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3551686E-06  (-0.1350869E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1590996 magnetization       0.0667599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14521193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87143928
  PAW double counting   =     84693.30418673   -92127.63568260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46647442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403108 eV

  energy without entropy =    -1004.03403108  energy(sigma->0) =    -1004.03403108


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      1.7946: real time      1.7990
    TRIAL :  cpu time      2.0167: real time      2.0225
    CORREC:  cpu time      2.7763: real time      2.7835
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.2057: real time      7.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483306E-05  ( 0.1426413E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1591321 magnetization       0.0667588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14472524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87141296
  PAW double counting   =     84693.30231852   -92127.63384576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46690491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403256 eV

  energy without entropy =    -1004.03403256  energy(sigma->0) =    -1004.03403256


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4597
    SETDIJ:  cpu time      1.7791: real time      1.7836
    TRIAL :  cpu time      2.0027: real time      2.0082
    CORREC:  cpu time      2.7044: real time      2.7111
    CHARGE:  cpu time      0.1593: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.1046: real time      7.1240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8690549E-06  ( 0.1889604E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1591638 magnetization       0.0667592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14429215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87137040
  PAW double counting   =     84693.29882703   -92127.63101170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46663888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403343 eV

  energy without entropy =    -1004.03403343  energy(sigma->0) =    -1004.03403343


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4779: real time      0.4791
    SETDIJ:  cpu time      1.8536: real time      1.8583
    TRIAL :  cpu time      2.0085: real time      2.0142
    CORREC:  cpu time      2.7836: real time      2.7908
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.2837: real time      7.3031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5906768E-06  ( 0.2288147E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1591878 magnetization       0.0667598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14432041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87134044
  PAW double counting   =     84693.29734587   -92127.63044797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46566382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403402 eV

  energy without entropy =    -1004.03403402  energy(sigma->0) =    -1004.03403402


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.7683: real time      1.7728
    TRIAL :  cpu time      1.9974: real time      2.0029
    CORREC:  cpu time      2.7368: real time      2.7438
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.1223: real time      7.1410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5669717E-06  ( 0.2182568E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1592472 magnetization       0.0667605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14292301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87125139
  PAW double counting   =     84693.29492263   -92127.62831594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46668152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403459 eV

  energy without entropy =    -1004.03403459  energy(sigma->0) =    -1004.03403459


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5297: real time      0.5311
    SETDIJ:  cpu time      1.7993: real time      1.8037
    TRIAL :  cpu time      2.0004: real time      2.0059
    CORREC:  cpu time      2.7295: real time      2.7387
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.2211: real time      7.2421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001157E-05  ( 0.1885382E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1592708 magnetization       0.0667612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14209172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87114469
  PAW double counting   =     84693.29299530   -92127.62810065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46569509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403559 eV

  energy without entropy =    -1004.03403559  energy(sigma->0) =    -1004.03403559


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4631
    SETDIJ:  cpu time      1.7819: real time      1.7863
    TRIAL :  cpu time      1.9962: real time      2.0018
    CORREC:  cpu time      2.7386: real time      2.7456
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.1411: real time      7.1599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290043E-06  ( 0.4883168E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1592961 magnetization       0.0667615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14092930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87105658
  PAW double counting   =     84693.29246967   -92127.62814442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46620032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403592 eV

  energy without entropy =    -1004.03403592  energy(sigma->0) =    -1004.03403592


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4654
    SETDIJ:  cpu time      1.7899: real time      1.7945
    TRIAL :  cpu time      2.0027: real time      2.0083
    CORREC:  cpu time      2.7843: real time      2.7913
    CHARGE:  cpu time      0.1707: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.2128: real time      7.2322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2949673E-06  ( 0.1689818E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1593147 magnetization       0.0667623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14020044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87098486
  PAW double counting   =     84693.29259000   -92127.62909739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46602512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403621 eV

  energy without entropy =    -1004.03403621  energy(sigma->0) =    -1004.03403621


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7833: real time      1.7878
    TRIAL :  cpu time      1.9966: real time      2.0022
    CORREC:  cpu time      2.6955: real time      2.7024
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.0951: real time      7.1137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877641E-06  ( 0.2274620E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1593426 magnetization       0.0667622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13848692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87087556
  PAW double counting   =     84693.29165855   -92127.62844517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46735039
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403650 eV

  energy without entropy =    -1004.03403650  energy(sigma->0) =    -1004.03403650


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4763: real time      0.4774
    SETDIJ:  cpu time      1.8964: real time      1.9012
    TRIAL :  cpu time      2.0514: real time      2.0572
    CORREC:  cpu time      2.7942: real time      2.8019
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.3829: real time      7.4032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350425E-06  ( 0.1152539E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1593470 magnetization       0.0667638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13881716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87084599
  PAW double counting   =     84693.29323189   -92127.63134079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46566854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403674 eV

  energy without entropy =    -1004.03403674  energy(sigma->0) =    -1004.03403674


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5263: real time      0.5278
    SETDIJ:  cpu time      1.8106: real time      1.8150
    TRIAL :  cpu time      1.9955: real time      2.0009
    CORREC:  cpu time      3.1678: real time      3.1765
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6599: real time      7.6808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2658198E-06  (-0.1037932E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1593884 magnetization       0.0667626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13513630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87066231
  PAW double counting   =     84693.29010137   -92127.62736018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47001606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403700 eV

  energy without entropy =    -1004.03403700  energy(sigma->0) =    -1004.03403700


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4710
    SETDIJ:  cpu time      1.8618: real time      1.8665
    TRIAL :  cpu time      2.0039: real time      2.0093
    CORREC:  cpu time      2.7142: real time      2.7212
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.2123: real time      7.2311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041190E-06  ( 0.1688906E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1594202 magnetization       0.0667639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13861013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87075766
  PAW double counting   =     84693.29537324   -92127.63551809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46375165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403711 eV

  energy without entropy =    -1004.03403711  energy(sigma->0) =    -1004.03403711


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5398: real time      0.5413
    SETDIJ:  cpu time      1.8091: real time      1.8135
    TRIAL :  cpu time      1.9954: real time      2.0008
    CORREC:  cpu time      2.6907: real time      2.6977
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.1947: real time      7.2139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4928006E-06  ( 0.2093986E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1594134 magnetization       0.0667660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13532310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87054011
  PAW double counting   =     84693.29438485   -92127.63512884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46622249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403760 eV

  energy without entropy =    -1004.03403760  energy(sigma->0) =    -1004.03403760


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      1.8155: real time      1.8202
    TRIAL :  cpu time      2.0012: real time      2.0067
    CORREC:  cpu time      2.6802: real time      2.6869
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.1153: real time      7.1343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2445013E-06  ( 0.7530108E-07)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1594416 magnetization       0.0667670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13052099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87031977
  PAW double counting   =     84693.28989381   -92127.62904277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47239954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403784 eV

  energy without entropy =    -1004.03403784  energy(sigma->0) =    -1004.03403784


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4955: real time      0.4969
    SETDIJ:  cpu time      1.8543: real time      1.8590
    TRIAL :  cpu time      1.9934: real time      1.9988
    CORREC:  cpu time     12.7319: real time     12.7681
    CHARGE:  cpu time      0.1586: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time     17.2345: real time     17.2829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3441382E-06  (-0.5538462E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1596153 magnetization       0.0667613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.12922073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87020282
  PAW double counting   =     84693.29044655   -92127.63063275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47254595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403819 eV

  energy without entropy =    -1004.03403819  energy(sigma->0) =    -1004.03403819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7757: real time      1.7803
    TRIAL :  cpu time      1.9926: real time      1.9980
    CORREC:  cpu time      3.2029: real time      3.2114
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5892: real time      7.6092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1154898E-05  (-0.2303341E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1595178 magnetization       0.0667695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.14204062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87047922
  PAW double counting   =     84693.31230223   -92127.66440342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44808631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403703 eV

  energy without entropy =    -1004.03403703  energy(sigma->0) =    -1004.03403703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5008: real time      0.5022
    SETDIJ:  cpu time      1.7992: real time      1.8038
    TRIAL :  cpu time      2.0437: real time      2.0495
    CORREC:  cpu time      3.2163: real time      3.2242
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7190: real time      7.7394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2530782E-05  (-0.9943500E-07)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1595374 magnetization       0.0667698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.12170055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86968849
  PAW double counting   =     84693.28885973   -92127.63091653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47768258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403956 eV

  energy without entropy =    -1004.03403956  energy(sigma->0) =    -1004.03403956


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7835: real time      1.7877
    TRIAL :  cpu time      1.9959: real time      2.0008
    CORREC:  cpu time     12.8242: real time     12.8554
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time     17.2239: real time     17.2659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179433E-06  (-0.1509263E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597940 magnetization       0.0667716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.12362623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86974510
  PAW double counting   =     84693.29136769   -92127.63488411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47435400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403968 eV

  energy without entropy =    -1004.03403968  energy(sigma->0) =    -1004.03403968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4590
    SETDIJ:  cpu time      1.7899: real time      1.7941
    TRIAL :  cpu time      2.0330: real time      2.0381
    CORREC:  cpu time      3.2507: real time      3.2587
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6913: real time      7.7102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2651010E-05  (-0.2748195E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597287 magnetization       0.0667728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.13729307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86991672
  PAW double counting   =     84693.31560727   -92127.67536779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.44461202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403703 eV

  energy without entropy =    -1004.03403703  energy(sigma->0) =    -1004.03403703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8062: real time      1.8105
    TRIAL :  cpu time      2.0381: real time      2.0431
    CORREC:  cpu time      3.2322: real time      3.2401
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6953: real time      7.7141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2880028E-05  (-0.3156155E-06)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1596723 magnetization       0.0667752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.12422725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86941174
  PAW double counting   =     84693.30166258   -92127.65489299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.46370586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403991 eV

  energy without entropy =    -1004.03403991  energy(sigma->0) =    -1004.03403991


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4615
    SETDIJ:  cpu time      1.8117: real time      1.8160
    TRIAL :  cpu time      2.0076: real time      2.0125
    CORREC:  cpu time      3.2302: real time      3.2381
    CHARGE:  cpu time      0.1591: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6698: real time      7.6887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4317262E-06  (-0.4317570E-07)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1596776 magnetization       0.0667761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.11201028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86893518
  PAW double counting   =     84693.28841664   -92127.63575717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.48133658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03404034 eV

  energy without entropy =    -1004.03404034  energy(sigma->0) =    -1004.03404034


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8008: real time      1.8051
    TRIAL :  cpu time      2.1537: real time      2.1590
    CORREC:  cpu time      3.1533: real time      3.1610
    EDDIAG:  cpu time      0.5310: real time      0.5323
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      8.2716: real time      8.2920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5282345E-07  (-0.7866838E-07)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597475 magnetization       0.0667765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.85393678
  Ewald energy   TEWEN  =     -3203.09306652
  -Hartree energ DENC   =    -66432.11165099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86891389
  PAW double counting   =     84693.28788666   -92127.63534516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.48155666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03404040 eV

  energy without entropy =    -1004.03404040  energy(sigma->0) =    -1004.03404040


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.3563


 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 -87.1300       2 -54.9178       3 -51.8390       4 -55.1576       5 -55.0849
       6 -51.3896       7 -50.6344       8 -52.0733       9 -50.4001      10-103.8978
      11-105.1594      12-103.9434      13-104.8616      14-105.4137      15-103.9323
      16-105.2415      17-106.2847      18-105.7608      19-105.6351      20-105.4779
      21-105.5311      22-104.8443      23-105.5371      24 -85.5220      25 -85.5300
      26 -86.2670      27 -85.4531      28 -85.3658      29 -85.6720      30 -85.2539
      31 -83.8284      32 -87.2044      33 -85.5714      34 -84.4402      35 -85.3396
      36 -85.5868      37 -86.3245      38-126.0809      39-124.4292      40-125.7662
      41-126.6558      42-127.7253      43-125.5834      44-125.4897      45-125.0337
      46-122.4788      47-123.3717      48-127.2514      49-125.3299      50-125.7142
      51-125.5998      52-125.3631      53-124.9049      54-124.2639      55-123.0741
      56-123.3377      57-122.9734      58-125.4846      59-126.4735      60-126.9956
      61-125.4980      62-125.4435      63-125.3762      64-124.2835      65-125.4178
      66-125.0061      67-125.1685      68-125.5232      69-122.5454      70-125.4932
      71-127.5904      72-122.7981      73-126.2724      74-123.6653      75-123.5554
      76-125.3265      77-127.6245      78-126.8280      79-126.7693      80-122.9054
      81-126.9980      82-124.3420      83-122.5867      84-125.9559      85-123.6349
      86-125.5735      87-125.8563      88-125.3894      89-125.6007      90-124.0378
      91-125.5187      92-123.7381      93-123.5546      94-126.8657      95-127.0325
      96-125.4707      97-125.3998      98-124.0409      99-124.9043     100-126.0335
     101-125.3218     102-126.8519     103-126.8159     104-127.1461     105-122.3783
     106-123.8752     107-125.6811     108-124.6907     109-123.2772
 
 
 
 E-fermi :   0.4826     XC(G=0):  -6.6534     alpha+bet : -6.1427

 Fermi energy:         0.4825741947

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1178      1.00000
      2    -141.0412      1.00000
      3    -140.8751      1.00000
      4    -138.0073      1.00000
      5    -137.7627      1.00000
      6    -137.3220      1.00000
      7    -136.5611      1.00000
      8    -136.3296      1.00000
      9    -114.5322      1.00000
     10    -107.1117      1.00000
     11    -106.5848      1.00000
     12    -106.4575      1.00000
     13    -106.3619      1.00000
     14    -106.3519      1.00000
     15    -106.3036      1.00000
     16    -106.2378      1.00000
     17    -106.0639      1.00000
     18    -105.9819      1.00000
     19    -105.6855      1.00000
     20    -105.6663      1.00000
     21    -104.7697      1.00000
     22    -104.7559      1.00000
     23    -104.7210      1.00000
     24     -95.3631      1.00000
     25     -95.3357      1.00000
     26     -95.3174      1.00000
     27     -95.2785      1.00000
     28     -95.2653      1.00000
     29     -95.2363      1.00000
     30     -95.1243      1.00000
     31     -95.0874      1.00000
     32     -95.0745      1.00000
     33     -92.3001      1.00000
     34     -92.1914      1.00000
     35     -92.1764      1.00000
     36     -92.0579      1.00000
     37     -91.9436      1.00000
     38     -91.9274      1.00000
     39     -91.5699      1.00000
     40     -91.5290      1.00000
     41     -91.5118      1.00000
     42     -90.8030      1.00000
     43     -90.7767      1.00000
     44     -90.7467      1.00000
     45     -90.5570      1.00000
     46     -90.5422      1.00000
     47     -90.5322      1.00000
     48     -70.4885      1.00000
     49     -70.4491      1.00000
     50     -70.3455      1.00000
     51     -66.8779      1.00000
     52     -66.8348      1.00000
     53     -66.8056      1.00000
     54     -66.3376      1.00000
     55     -66.3230      1.00000
     56     -66.2796      1.00000
     57     -66.2194      1.00000
     58     -66.1902      1.00000
     59     -66.1492      1.00000
     60     -66.1156      1.00000
     61     -66.1131      1.00000
     62     -66.1085      1.00000
     63     -66.0982      1.00000
     64     -66.0782      1.00000
     65     -66.0457      1.00000
     66     -66.0316      1.00000
     67     -66.0289      1.00000
     68     -65.9879      1.00000
     69     -65.9823      1.00000
     70     -65.9789      1.00000
     71     -65.9318      1.00000
     72     -65.8425      1.00000
     73     -65.7911      1.00000
     74     -65.7470      1.00000
     75     -65.7434      1.00000
     76     -65.7244      1.00000
     77     -65.6566      1.00000
     78     -65.4348      1.00000
     79     -65.4330      1.00000
     80     -65.4165      1.00000
     81     -65.4036      1.00000
     82     -65.3892      1.00000
     83     -65.3478      1.00000
     84     -64.5471      1.00000
     85     -64.5311      1.00000
     86     -64.5019      1.00000
     87     -64.4837      1.00000
     88     -64.4813      1.00000
     89     -64.4542      1.00000
     90     -64.4410      1.00000
     91     -64.4376      1.00000
     92     -64.4097      1.00000
     93     -26.5461      1.00000
     94     -25.9332      1.00000
     95     -25.7030      1.00000
     96     -25.2485      1.00000
     97     -25.1560      1.00000
     98     -25.0348      1.00000
     99     -24.9905      1.00000
    100     -24.8758      1.00000
    101     -24.8074      1.00000
    102     -24.7198      1.00000
    103     -24.5987      1.00000
    104     -24.4571      1.00000
    105     -24.3759      1.00000
    106     -24.2198      1.00000
    107     -23.8247      1.00000
    108     -23.7797      1.00000
    109     -23.7294      1.00000
    110     -23.3867      1.00000
    111     -23.2391      1.00000
    112     -23.2039      1.00000
    113     -23.1959      1.00000
    114     -23.1299      1.00000
    115     -23.0378      1.00000
    116     -23.0280      1.00000
    117     -22.9964      1.00000
    118     -22.9936      1.00000
    119     -22.8545      1.00000
    120     -22.8220      1.00000
    121     -22.7104      1.00000
    122     -22.6591      1.00000
    123     -22.5248      1.00000
    124     -22.4012      1.00000
    125     -22.3261      1.00000
    126     -22.3200      1.00000
    127     -22.2501      1.00000
    128     -22.2354      1.00000
    129     -22.1747      1.00000
    130     -22.1618      1.00000
    131     -22.1365      1.00000
    132     -22.1266      1.00000
    133     -22.0758      1.00000
    134     -22.0362      1.00000
    135     -22.0067      1.00000
    136     -21.9609      1.00000
    137     -21.9447      1.00000
    138     -21.8973      1.00000
    139     -21.7885      1.00000
    140     -21.7329      1.00000
    141     -21.4795      1.00000
    142     -21.3239      1.00000
    143     -21.1724      1.00000
    144     -21.1200      1.00000
    145     -20.8667      1.00000
    146     -20.8150      1.00000
    147     -20.7661      1.00000
    148     -20.6881      1.00000
    149     -20.6723      1.00000
    150     -20.3640      1.00000
    151     -20.1078      1.00000
    152     -20.0541      1.00000
    153     -19.9465      1.00000
    154     -19.9083      1.00000
    155     -19.8016      1.00000
    156     -19.7067      1.00000
    157     -19.5417      1.00000
    158     -19.3096      1.00000
    159     -19.2880      1.00000
    160     -19.0140      1.00000
    161     -18.9843      1.00000
    162     -18.8423      1.00000
    163     -18.7535      1.00000
    164     -18.5109      1.00000
    165     -15.0454      1.00000
    166     -14.4045      1.00000
    167     -14.0111      1.00000
    168     -13.8085      1.00000
    169     -13.3554      1.00000
    170     -12.8463      1.00000
    171     -12.7980      1.00000
    172     -12.6317      1.00000
    173     -12.4890      1.00000
    174     -12.4088      1.00000
    175     -12.1185      1.00000
    176     -11.9497      1.00000
    177     -11.5854      1.00000
    178     -11.5007      1.00000
    179     -11.3574      1.00000
    180     -11.2946      1.00000
    181     -10.9595      1.00000
    182     -10.8392      1.00000
    183     -10.6893      1.00000
    184     -10.6389      1.00000
    185     -10.5339      1.00000
    186     -10.4469      1.00000
    187     -10.4312      1.00000
    188     -10.3119      1.00000
    189     -10.1739      1.00000
    190     -10.1180      1.00000
    191      -9.9976      1.00000
    192      -9.8914      1.00000
    193      -9.8116      1.00000
    194      -9.7395      1.00000
    195      -9.6198      1.00000
    196      -9.5797      1.00000
    197      -9.4333      1.00000
    198      -9.3273      1.00000
    199      -9.2928      1.00000
    200      -9.1755      1.00000
    201      -9.1255      1.00000
    202      -9.0518      1.00000
    203      -8.9912      1.00000
    204      -8.9427      1.00000
    205      -8.9098      1.00000
    206      -8.8886      1.00000
    207      -8.8334      1.00000
    208      -8.7873      1.00000
    209      -8.7697      1.00000
    210      -8.6641      1.00000
    211      -8.6338      1.00000
    212      -8.5890      1.00000
    213      -8.5085      1.00000
    214      -8.4742      1.00000
    215      -8.4606      1.00000
    216      -8.2668      1.00000
    217      -8.2156      1.00000
    218      -8.0555      1.00000
    219      -7.9716      1.00000
    220      -7.9522      1.00000
    221      -7.8788      1.00000
    222      -7.8458      1.00000
    223      -7.7511      1.00000
    224      -7.6855      1.00000
    225      -7.6270      1.00000
    226      -7.6018      1.00000
    227      -7.5769      1.00000
    228      -7.5337      1.00000
    229      -7.4970      1.00000
    230      -7.4376      1.00000
    231      -7.3942      1.00000
    232      -7.3695      1.00000
    233      -7.3490      1.00000
    234      -7.2852      1.00000
    235      -7.1227      1.00000
    236      -6.9835      1.00000
    237      -6.9119      1.00000
    238      -6.8614      1.00000
    239      -6.8167      1.00000
    240      -6.7714      1.00000
    241      -6.7304      1.00000
    242      -6.6912      1.00000
    243      -6.6782      1.00000
    244      -6.6110      1.00000
    245      -6.5997      1.00000
    246      -6.5354      1.00000
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    250      -6.3686      1.00000
    251      -6.3630      1.00000
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    255      -6.2111      1.00000
    256      -6.2035      1.00000
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    259      -6.1071      1.00000
    260      -6.0829      1.00000
    261      -6.0513      1.00000
    262      -6.0275      1.00000
    263      -6.0089      1.00000
    264      -5.9888      1.00000
    265      -5.9347      1.00000
    266      -5.9068      1.00000
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    269      -5.8568      1.00000
    270      -5.8220      1.00000
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    272      -5.7750      1.00000
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    274      -5.7267      1.00000
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    276      -5.6373      1.00000
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    278      -5.5971      1.00000
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    280      -5.5661      1.00000
    281      -5.5318      1.00000
    282      -5.5149      1.00000
    283      -5.5024      1.00000
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    287      -5.3764      1.00000
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    289      -5.3658      1.00000
    290      -5.3277      1.00000
    291      -5.3097      1.00000
    292      -5.2878      1.00000
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    300      -4.9979      1.00000
    301      -4.9560      1.00000
    302      -4.8643      1.00000
    303      -4.8065      1.00000
    304      -4.7585      1.00000
    305      -4.7481      1.00000
    306      -4.7017      1.00000
    307      -4.6655      1.00000
    308      -4.5848      1.00000
    309      -4.5599      1.00000
    310      -4.5185      1.00000
    311      -4.5057      1.00000
    312      -4.4554      1.00000
    313      -4.4381      1.00000
    314      -4.4260      1.00000
    315      -4.3854      1.00000
    316      -4.3712      1.00000
    317      -4.3645      1.00000
    318      -4.3582      1.00000
    319      -4.3084      1.00000
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    321      -4.2096      1.00000
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    383      -0.9904      1.00000
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    385      -0.7756      1.00000
    386       0.1437      1.00000
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    395       5.0365      0.00000
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    457       7.7295      0.00000
    458       7.7516      0.00000
    459       7.7914      0.00000
    460       7.8001      0.00000
    461       7.8422      0.00000
    462       7.8495      0.00000
    463       7.8817      0.00000
    464       7.9277      0.00000
    465       7.9310      0.00000
    466       7.9727      0.00000
    467       8.0017      0.00000
    468       8.0551      0.00000
    469       8.0765      0.00000
    470       8.0895      0.00000
    471       8.1125      0.00000
    472       8.1533      0.00000
    473       8.1886      0.00000
    474       8.1978      0.00000
    475       8.2002      0.00000
    476       8.2443      0.00000
    477       8.2672      0.00000
    478       8.3242      0.00000
    479       8.3373      0.00000
    480       8.3872      0.00000
    481       8.4044      0.00000
    482       8.4610      0.00000
    483       8.4754      0.00000
    484       8.4951      0.00000
    485       8.5376      0.00000
    486       8.5550      0.00000
    487       8.6567      0.00000
    488       8.6714      0.00000
    489       8.6936      0.00000
    490       8.7142      0.00000
    491       8.7838      0.00000
    492       8.7948      0.00000
    493       8.8070      0.00000
    494       8.8522      0.00000
    495       8.8845      0.00000
    496       8.9073      0.00000
    497       8.9726      0.00000
    498       8.9922      0.00000
    499       9.0185      0.00000
    500       9.0545      0.00000
    501       9.0939      0.00000
    502       9.1271      0.00000
    503       9.1739      0.00000
    504       9.1776      0.00000
    505       9.2122      0.00000
    506       9.2443      0.00000
    507       9.2859      0.00000
    508       9.3333      0.00000
    509       9.3773      0.00000
    510       9.4155      0.00000
    511       9.4340      0.00000
    512       9.4984      0.00000
    513       9.5052      0.00000
    514       9.5687      0.00000
    515       9.5963      0.00000
    516       9.6355      0.00000
    517       9.6609      0.00000
    518       9.6771      0.00000
    519       9.7371      0.00000
    520       9.8042      0.00000
 Fermi energy:         0.4825741947

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1167      1.00000
      2    -141.0412      1.00000
      3    -140.8752      1.00000
      4    -138.0073      1.00000
      5    -137.7627      1.00000
      6    -137.3220      1.00000
      7    -136.5610      1.00000
      8    -136.3296      1.00000
      9    -114.4305      1.00000
     10    -107.1117      1.00000
     11    -106.5848      1.00000
     12    -106.4576      1.00000
     13    -106.3619      1.00000
     14    -106.3519      1.00000
     15    -106.3036      1.00000
     16    -106.2377      1.00000
     17    -106.0639      1.00000
     18    -105.9819      1.00000
     19    -105.6855      1.00000
     20    -105.6662      1.00000
     21    -104.7697      1.00000
     22    -104.7559      1.00000
     23    -104.7209      1.00000
     24     -95.3620      1.00000
     25     -95.3342      1.00000
     26     -95.3167      1.00000
     27     -95.2785      1.00000
     28     -95.2653      1.00000
     29     -95.2363      1.00000
     30     -95.1244      1.00000
     31     -95.0876      1.00000
     32     -95.0746      1.00000
     33     -92.3001      1.00000
     34     -92.1914      1.00000
     35     -92.1764      1.00000
     36     -92.0579      1.00000
     37     -91.9436      1.00000
     38     -91.9274      1.00000
     39     -91.5699      1.00000
     40     -91.5291      1.00000
     41     -91.5118      1.00000
     42     -90.8030      1.00000
     43     -90.7767      1.00000
     44     -90.7467      1.00000
     45     -90.5569      1.00000
     46     -90.5422      1.00000
     47     -90.5321      1.00000
     48     -70.3557      1.00000
     49     -70.3303      1.00000
     50     -70.2636      1.00000
     51     -66.8780      1.00000
     52     -66.8349      1.00000
     53     -66.8054      1.00000
     54     -66.3376      1.00000
     55     -66.3230      1.00000
     56     -66.2796      1.00000
     57     -66.2195      1.00000
     58     -66.1902      1.00000
     59     -66.1493      1.00000
     60     -66.1157      1.00000
     61     -66.1131      1.00000
     62     -66.1085      1.00000
     63     -66.0982      1.00000
     64     -66.0782      1.00000
     65     -66.0457      1.00000
     66     -66.0316      1.00000
     67     -66.0289      1.00000
     68     -65.9879      1.00000
     69     -65.9823      1.00000
     70     -65.9789      1.00000
     71     -65.9318      1.00000
     72     -65.8425      1.00000
     73     -65.7911      1.00000
     74     -65.7469      1.00000
     75     -65.7434      1.00000
     76     -65.7243      1.00000
     77     -65.6565      1.00000
     78     -65.4348      1.00000
     79     -65.4329      1.00000
     80     -65.4165      1.00000
     81     -65.4031      1.00000
     82     -65.3892      1.00000
     83     -65.3480      1.00000
     84     -64.5471      1.00000
     85     -64.5311      1.00000
     86     -64.5019      1.00000
     87     -64.4837      1.00000
     88     -64.4813      1.00000
     89     -64.4542      1.00000
     90     -64.4410      1.00000
     91     -64.4376      1.00000
     92     -64.4096      1.00000
     93     -26.5325      1.00000
     94     -25.9332      1.00000
     95     -25.7014      1.00000
     96     -25.2338      1.00000
     97     -25.1504      1.00000
     98     -25.0324      1.00000
     99     -24.9784      1.00000
    100     -24.8756      1.00000
    101     -24.8029      1.00000
    102     -24.7194      1.00000
    103     -24.5967      1.00000
    104     -24.4337      1.00000
    105     -24.3708      1.00000
    106     -24.2196      1.00000
    107     -23.8140      1.00000
    108     -23.7742      1.00000
    109     -23.7219      1.00000
    110     -23.3741      1.00000
    111     -23.2387      1.00000
    112     -23.1987      1.00000
    113     -23.1930      1.00000
    114     -23.1159      1.00000
    115     -23.0366      1.00000
    116     -23.0219      1.00000
    117     -22.9961      1.00000
    118     -22.9862      1.00000
    119     -22.8472      1.00000
    120     -22.8211      1.00000
    121     -22.7099      1.00000
    122     -22.6569      1.00000
    123     -22.5148      1.00000
    124     -22.3959      1.00000
    125     -22.3217      1.00000
    126     -22.3172      1.00000
    127     -22.2457      1.00000
    128     -22.2318      1.00000
    129     -22.1716      1.00000
    130     -22.1601      1.00000
    131     -22.1346      1.00000
    132     -22.1246      1.00000
    133     -22.0734      1.00000
    134     -22.0361      1.00000
    135     -22.0053      1.00000
    136     -21.9608      1.00000
    137     -21.9439      1.00000
    138     -21.8973      1.00000
    139     -21.7885      1.00000
    140     -21.7327      1.00000
    141     -21.4793      1.00000
    142     -21.3238      1.00000
    143     -21.1645      1.00000
    144     -21.0667      1.00000
    145     -20.8667      1.00000
    146     -20.8150      1.00000
    147     -20.7661      1.00000
    148     -20.6881      1.00000
    149     -20.6720      1.00000
    150     -20.3640      1.00000
    151     -20.0776      1.00000
    152     -20.0355      1.00000
    153     -19.9465      1.00000
    154     -19.9083      1.00000
    155     -19.8016      1.00000
    156     -19.7057      1.00000
    157     -19.5417      1.00000
    158     -19.3025      1.00000
    159     -19.2880      1.00000
    160     -19.0126      1.00000
    161     -18.9842      1.00000
    162     -18.8419      1.00000
    163     -18.7527      1.00000
    164     -18.5108      1.00000
    165     -15.0379      1.00000
    166     -14.4044      1.00000
    167     -14.0061      1.00000
    168     -13.8032      1.00000
    169     -13.3494      1.00000
    170     -12.8457      1.00000
    171     -12.7906      1.00000
    172     -12.6266      1.00000
    173     -12.4855      1.00000
    174     -12.4064      1.00000
    175     -12.1166      1.00000
    176     -11.9421      1.00000
    177     -11.5815      1.00000
    178     -11.4989      1.00000
    179     -11.3510      1.00000
    180     -11.2913      1.00000
    181     -10.9569      1.00000
    182     -10.8381      1.00000
    183     -10.6872      1.00000
    184     -10.6341      1.00000
    185     -10.5307      1.00000
    186     -10.4446      1.00000
    187     -10.4294      1.00000
    188     -10.3058      1.00000
    189     -10.1703      1.00000
    190     -10.1172      1.00000
    191      -9.9959      1.00000
    192      -9.8887      1.00000
    193      -9.8101      1.00000
    194      -9.7369      1.00000
    195      -9.6177      1.00000
    196      -9.5780      1.00000
    197      -9.4306      1.00000
    198      -9.3261      1.00000
    199      -9.2911      1.00000
    200      -9.1724      1.00000
    201      -9.1218      1.00000
    202      -9.0491      1.00000
    203      -8.9896      1.00000
    204      -8.9413      1.00000
    205      -8.9070      1.00000
    206      -8.8838      1.00000
    207      -8.8301      1.00000
    208      -8.7739      1.00000
    209      -8.7652      1.00000
    210      -8.6590      1.00000
    211      -8.6316      1.00000
    212      -8.5873      1.00000
    213      -8.5027      1.00000
    214      -8.4697      1.00000
    215      -8.4557      1.00000
    216      -8.2522      1.00000
    217      -8.1951      1.00000
    218      -8.0433      1.00000
    219      -7.9691      1.00000
    220      -7.9507      1.00000
    221      -7.8775      1.00000
    222      -7.8441      1.00000
    223      -7.7484      1.00000
    224      -7.6795      1.00000
    225      -7.6211      1.00000
    226      -7.5908      1.00000
    227      -7.5701      1.00000
    228      -7.5265      1.00000
    229      -7.4892      1.00000
    230      -7.4338      1.00000
    231      -7.3921      1.00000
    232      -7.3679      1.00000
    233      -7.3473      1.00000
    234      -7.2762      1.00000
    235      -7.1151      1.00000
    236      -6.9743      1.00000
    237      -6.9114      1.00000
    238      -6.8553      1.00000
    239      -6.8037      1.00000
    240      -6.7651      1.00000
    241      -6.7203      1.00000
    242      -6.6812      1.00000
    243      -6.6679      1.00000
    244      -6.6030      1.00000
    245      -6.5908      1.00000
    246      -6.5273      1.00000
    247      -6.5175      1.00000
    248      -6.4433      1.00000
    249      -6.3997      1.00000
    250      -6.3614      1.00000
    251      -6.3559      1.00000
    252      -6.3142      1.00000
    253      -6.2675      1.00000
    254      -6.2400      1.00000
    255      -6.2048      1.00000
    256      -6.1895      1.00000
    257      -6.1639      1.00000
    258      -6.1082      1.00000
    259      -6.0976      1.00000
    260      -6.0800      1.00000
    261      -6.0428      1.00000
    262      -6.0181      1.00000
    263      -6.0068      1.00000
    264      -5.9839      1.00000
    265      -5.9303      1.00000
    266      -5.9013      1.00000
    267      -5.8848      1.00000
    268      -5.8575      1.00000
    269      -5.8529      1.00000
    270      -5.8207      1.00000
    271      -5.7949      1.00000
    272      -5.7691      1.00000
    273      -5.7680      1.00000
    274      -5.7205      1.00000
    275      -5.6862      1.00000
    276      -5.6321      1.00000
    277      -5.6047      1.00000
    278      -5.5899      1.00000
    279      -5.5825      1.00000
    280      -5.5597      1.00000
    281      -5.5296      1.00000
    282      -5.5120      1.00000
    283      -5.5001      1.00000
    284      -5.4534      1.00000
    285      -5.4204      1.00000
    286      -5.3867      1.00000
    287      -5.3650      1.00000
    288      -5.3629      1.00000
    289      -5.3379      1.00000
    290      -5.3189      1.00000
    291      -5.2956      1.00000
    292      -5.2843      1.00000
    293      -5.2569      1.00000
    294      -5.2475      1.00000
    295      -5.2210      1.00000
    296      -5.1899      1.00000
    297      -5.1050      1.00000
    298      -5.0362      1.00000
    299      -5.0313      1.00000
    300      -4.9970      1.00000
    301      -4.9549      1.00000
    302      -4.8634      1.00000
    303      -4.8043      1.00000
    304      -4.7561      1.00000
    305      -4.7452      1.00000
    306      -4.6982      1.00000
    307      -4.6629      1.00000
    308      -4.5843      1.00000
    309      -4.5583      1.00000
    310      -4.5175      1.00000
    311      -4.4978      1.00000
    312      -4.4524      1.00000
    313      -4.4360      1.00000
    314      -4.4235      1.00000
    315      -4.3797      1.00000
    316      -4.3635      1.00000
    317      -4.3551      1.00000
    318      -4.3454      1.00000
    319      -4.3049      1.00000
    320      -4.2509      1.00000
    321      -4.2025      1.00000
    322      -4.1818      1.00000
    323      -4.1496      1.00000
    324      -4.1226      1.00000
    325      -4.0886      1.00000
    326      -4.0595      1.00000
    327      -4.0470      1.00000
    328      -3.9883      1.00000
    329      -3.9590      1.00000
    330      -3.9264      1.00000
    331      -3.9219      1.00000
    332      -3.9117      1.00000
    333      -3.8964      1.00000
    334      -3.8692      1.00000
    335      -3.8414      1.00000
    336      -3.8322      1.00000
    337      -3.8082      1.00000
    338      -3.7924      1.00000
    339      -3.7327      1.00000
    340      -3.7174      1.00000
    341      -3.6909      1.00000
    342      -3.6610      1.00000
    343      -3.6206      1.00000
    344      -3.6024      1.00000
    345      -3.5365      1.00000
    346      -3.4887      1.00000
    347      -3.4475      1.00000
    348      -3.3951      1.00000
    349      -3.3314      1.00000
    350      -3.2348      1.00000
    351      -3.1911      1.00000
    352      -3.1670      1.00000
    353      -3.1556      1.00000
    354      -3.0998      1.00000
    355      -3.0788      1.00000
    356      -3.0499      1.00000
    357      -3.0151      1.00000
    358      -2.9449      1.00000
    359      -2.8794      1.00000
    360      -2.8648      1.00000
    361      -2.7876      1.00000
    362      -2.7616      1.00000
    363      -2.7018      1.00000
    364      -2.5816      1.00000
    365      -2.5697      1.00000
    366      -2.5447      1.00000
    367      -2.4923      1.00000
    368      -2.4700      1.00000
    369      -2.4239      1.00000
    370      -2.3867      1.00000
    371      -2.2205      1.00000
    372      -2.1843      1.00000
    373      -2.1486      1.00000
    374      -1.9915      1.00000
    375      -1.8685      1.00000
    376      -1.7982      1.00000
    377      -1.6982      1.00000
    378      -1.5045      1.00000
    379      -1.4012      1.00000
    380      -1.1484      1.00000
    381      -0.8914      1.00000
    382      -0.8759      1.00000
    383      -0.8473      1.00000
    384      -0.6558      1.00000
    385      -0.4711      1.00000
    386       1.7048      0.00000
    387       3.3953      0.00000
    388       4.0152      0.00000
    389       4.2054      0.00000
    390       4.3018      0.00000
    391       4.5488      0.00000
    392       4.7072      0.00000
    393       4.7737      0.00000
    394       4.9520      0.00000
    395       5.1017      0.00000
    396       5.1712      0.00000
    397       5.2971      0.00000
    398       5.3049      0.00000
    399       5.3725      0.00000
    400       5.4114      0.00000
    401       5.4775      0.00000
    402       5.5509      0.00000
    403       5.5749      0.00000
    404       5.6604      0.00000
    405       5.6767      0.00000
    406       5.7070      0.00000
    407       5.7649      0.00000
    408       5.8530      0.00000
    409       5.9243      0.00000
    410       5.9621      0.00000
    411       6.0457      0.00000
    412       6.0759      0.00000
    413       6.1282      0.00000
    414       6.1340      0.00000
    415       6.1482      0.00000
    416       6.1868      0.00000
    417       6.2041      0.00000
    418       6.2995      0.00000
    419       6.3809      0.00000
    420       6.4197      0.00000
    421       6.4463      0.00000
    422       6.4901      0.00000
    423       6.5413      0.00000
    424       6.5724      0.00000
    425       6.5804      0.00000
    426       6.6654      0.00000
    427       6.7609      0.00000
    428       6.8139      0.00000
    429       6.8709      0.00000
    430       6.9099      0.00000
    431       6.9149      0.00000
    432       6.9656      0.00000
    433       6.9787      0.00000
    434       7.0297      0.00000
    435       7.0596      0.00000
    436       7.1158      0.00000
    437       7.1223      0.00000
    438       7.1362      0.00000
    439       7.2001      0.00000
    440       7.2458      0.00000
    441       7.2809      0.00000
    442       7.2984      0.00000
    443       7.3247      0.00000
    444       7.3785      0.00000
    445       7.4165      0.00000
    446       7.4350      0.00000
    447       7.4673      0.00000
    448       7.4891      0.00000
    449       7.5058      0.00000
    450       7.5507      0.00000
    451       7.5569      0.00000
    452       7.6019      0.00000
    453       7.6074      0.00000
    454       7.6474      0.00000
    455       7.6696      0.00000
    456       7.7097      0.00000
    457       7.7367      0.00000
    458       7.7600      0.00000
    459       7.8002      0.00000
    460       7.8098      0.00000
    461       7.8476      0.00000
    462       7.8562      0.00000
    463       7.8870      0.00000
    464       7.9366      0.00000
    465       7.9420      0.00000
    466       7.9800      0.00000
    467       8.0081      0.00000
    468       8.0613      0.00000
    469       8.0849      0.00000
    470       8.0984      0.00000
    471       8.1153      0.00000
    472       8.1582      0.00000
    473       8.1947      0.00000
    474       8.2019      0.00000
    475       8.2096      0.00000
    476       8.2488      0.00000
    477       8.2741      0.00000
    478       8.3324      0.00000
    479       8.3466      0.00000
    480       8.3917      0.00000
    481       8.4251      0.00000
    482       8.4663      0.00000
    483       8.4830      0.00000
    484       8.5015      0.00000
    485       8.5462      0.00000
    486       8.5591      0.00000
    487       8.6667      0.00000
    488       8.6748      0.00000
    489       8.6967      0.00000
    490       8.7187      0.00000
    491       8.7883      0.00000
    492       8.8007      0.00000
    493       8.8135      0.00000
    494       8.8594      0.00000
    495       8.8975      0.00000
    496       8.9126      0.00000
    497       8.9773      0.00000
    498       8.9993      0.00000
    499       9.0243      0.00000
    500       9.0648      0.00000
    501       9.0979      0.00000
    502       9.1311      0.00000
    503       9.1780      0.00000
    504       9.1847      0.00000
    505       9.2179      0.00000
    506       9.2546      0.00000
    507       9.3006      0.00000
    508       9.3373      0.00000
    509       9.3872      0.00000
    510       9.4236      0.00000
    511       9.4387      0.00000
    512       9.5038      0.00000
    513       9.5102      0.00000
    514       9.5770      0.00000
    515       9.6000      0.00000
    516       9.6416      0.00000
    517       9.6697      0.00000
    518       9.6907      0.00000
    519       9.7506      0.00000
    520       9.8153      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
-79.891  16.174 -16.366   0.023   0.042  -0.051   0.019   0.036
 16.174   3.725  -6.568   0.001   0.002   0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.023   0.001   0.000 -73.655  -0.005  -0.029 -64.211  -0.002
  0.042   0.002   0.000  -0.005 -73.592   0.003  -0.002 -64.156
 -0.051   0.000  -0.002  -0.029   0.003 -73.629  -0.027  -0.002
  0.019   0.002   0.003 -64.211  -0.002  -0.027 -56.031  -0.000
  0.036   0.004   0.004  -0.002 -64.156  -0.002  -0.000 -55.984
 -0.044  -0.002  -0.004  -0.027  -0.002 -64.186  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.019   0.003   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.811
  0.002   0.021  -0.040   0.003   0.029   8.319   0.011   0.036
 -0.036  -0.004  -0.014  -0.034   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.010   0.004   0.024   0.011
  0.031  -0.005   0.007  -0.010   0.032   0.024  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.035  -0.013  -0.001
  0.003  -0.003   0.069   0.017  -0.011   0.005   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.001
 -0.028   0.004  -0.002   0.006  -0.017  -0.016   0.004  -0.012
 -0.043   0.002   0.104  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.009   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.004  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.034   0.064  -0.074   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.034  -0.004   0.027 -73.562  -0.004  -0.013 -64.139   0.002
  0.064  -0.009   0.043  -0.004 -73.526   0.006   0.002 -64.102
 -0.074   0.011  -0.048  -0.013   0.006 -73.555  -0.017  -0.005
  0.031  -0.004   0.015 -64.139   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.102  -0.005   0.005 -55.938
 -0.066   0.011  -0.027  -0.017  -0.005 -64.124  -0.019  -0.011
  0.024  -0.003  -0.026   8.383  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.110
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.017
  0.020   0.003  -0.007  -0.008   0.035   0.021  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.034   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.019   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.038   0.006   0.038
  0.027  -0.010  -0.049   0.006  -0.006   0.035   0.008  -0.004
  0.089   0.044  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.028
 -0.001  -0.006   0.005  -0.010   0.041   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.055
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.013
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.006  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.031
  0.004  -0.009  -0.002   0.042   0.068  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.012   0.059
 -0.004   0.005   0.001  -0.018  -0.042   0.046  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.210  -0.000   0.030   0.058   0.001  -0.033  -0.062  -0.000   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.339   0.329  -0.408  -0.375  -0.353   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.058  -0.002   0.329   2.623  -0.577  -0.353  -0.679   0.618   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.577   2.834   0.438   0.618  -0.907  -0.011  -0.016   0.026   0.060  -0.016   0.043   0.082
 -0.001  -0.033   0.001  -0.375  -0.353   0.438   0.419   0.377  -0.469  -0.011  -0.010   0.012   0.046  -0.052   0.026   0.013
 -0.001  -0.062   0.002  -0.353  -0.679   0.618   0.377   0.743  -0.661  -0.010  -0.020   0.017   0.003  -0.030  -0.059   0.050
  0.002  -0.000  -0.003   0.438   0.618  -0.907  -0.469  -0.661   0.988   0.012   0.017  -0.026  -0.066   0.017  -0.047  -0.089
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.046   0.003  -0.066  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.016  -0.052  -0.030   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.059  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.082   0.013   0.050  -0.089  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.109   0.000  -0.003   0.007  -0.059   0.003  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.038
  0.001  -0.024  -0.000   0.026   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.006   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.001  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.493  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.111   0.084   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.316   0.198   0.289  -0.345  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.137
 -0.001  -0.279   0.001  -0.137  -0.176   0.198   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.198   0.289  -0.345  -0.219  -0.319   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.111   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.008   0.033
  0.000   0.084  -0.001   0.076   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.008   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.137   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.034  -0.092   0.014  -0.037   0.100  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.017
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.000  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.3026: real time      0.3033
    STRESS:  cpu time      3.0383: real time      3.0455
    FORCOR:  cpu time      0.4208: real time      0.4218
    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   999.85394   999.85394   999.85394
  Ewald    2329.63586   -88.24802 -5444.82651  -154.26113   579.65909 -1669.30937
  Hartree 25117.00003 23018.35275 18296.76493  -207.80505   547.03924 -1620.68599
  E(xc)   -4579.29895 -4579.34422 -4578.23239    -0.55295     0.34766    -0.32869
  Local  -42837.39485-38324.31899-28245.64668   363.78563 -1127.19399  3286.21274
  n-local   444.28264   431.37547   421.13389     8.53416    -5.27301     3.75145
  augment  3755.61739  3756.48947  3758.25389    -0.73590    -0.43819     1.25990
  Kinetic 14770.26114 14785.99875 14792.78804    -8.86893     5.87789    -0.83859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04282     0.15915     0.08911     0.09585     0.01869     0.06145
  in kB      -0.02996     0.11138     0.06236     0.06708     0.01308     0.04300
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.37
      direct lattice vectors                 reciprocal lattice vectors
    13.685323998  0.207502617  0.077091707     0.072447912  0.041122384 -0.000079703
    -6.663049080 11.738484369 -0.119566373    -0.001284560  0.084467645  0.000679256
     0.079361060 -0.112427214 14.130759192    -0.000406116  0.000490370  0.070773788

  length of vectors
    13.687114137 13.498241902 14.131429277     0.083305202  0.084480143  0.070776652


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.233E+03 0.114E+03   0.309E+03 -.235E+03 -.117E+03   -.132E+01 0.202E+01 0.287E+01
   -.113E+02 0.402E+03 0.304E+03   0.444E+01 -.402E+03 -.303E+03   0.688E+01 -.384E+00 -.112E+01
   -.627E+02 -.240E+03 -.182E+03   0.621E+02 0.252E+03 0.184E+03   0.591E+00 -.116E+02 -.204E+01
   -.319E+03 -.155E+03 0.246E+03   0.321E+03 0.158E+03 -.245E+03   -.202E+01 -.376E+01 -.847E+00
   0.170E+03 0.217E+03 -.174E+03   -.166E+03 -.219E+03 0.171E+03   -.357E+01 0.138E+01 0.364E+01
   0.930E+02 -.570E+03 -.343E+03   -.954E+02 0.575E+03 0.345E+03   0.243E+01 -.467E+01 -.206E+01
   -.254E+03 -.134E+03 0.207E+03   0.256E+03 0.136E+03 -.209E+03   -.217E+01 -.180E+01 0.162E+01
   0.557E+01 0.335E+03 0.282E+03   -.157E+02 -.327E+03 -.273E+03   0.101E+02 -.813E+01 -.899E+01
   0.545E+02 0.303E+03 0.185E+03   -.539E+02 -.301E+03 -.183E+03   -.562E+00 -.146E+01 -.223E+01
   -.139E+03 -.234E+03 0.143E+03   0.137E+03 0.227E+03 -.144E+03   0.183E+01 0.638E+01 0.145E+01
   0.282E+02 0.285E+03 0.135E+03   -.162E+02 -.287E+03 -.136E+03   -.120E+02 0.208E+01 0.166E+01
   -.201E+03 -.416E+02 -.251E+03   0.209E+03 0.348E+02 0.248E+03   -.789E+01 0.680E+01 0.205E+01
   0.640E+00 -.286E+03 -.158E+03   -.589E+01 0.282E+03 0.159E+03   0.526E+01 0.396E+01 -.238E+00
   0.215E+03 -.524E+02 0.273E+03   -.216E+03 0.545E+02 -.265E+03   0.119E+01 -.208E+01 -.835E+01
   -.231E+03 -.134E+03 0.171E+03   0.229E+03 0.135E+03 -.178E+03   0.126E+01 -.203E+00 0.685E+01
   0.277E+02 0.248E+03 0.240E+03   -.238E+02 -.254E+03 -.242E+03   -.394E+01 0.533E+01 0.183E+01
   -.311E+03 0.259E+03 -.244E+03   0.312E+03 -.261E+03 0.249E+03   -.268E+00 0.213E+01 -.568E+01
   -.272E+03 0.828E+02 -.227E+03   0.272E+03 -.869E+02 0.219E+03   0.196E+00 0.409E+01 0.775E+01
   0.374E+03 -.255E+03 0.382E+03   -.373E+03 0.259E+03 -.372E+03   -.132E+01 -.347E+01 -.107E+02
   0.341E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.277E+01 0.747E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.897E+01 -.781E+00 -.201E+01
   0.437E+03 0.211E+03 -.250E+03   -.443E+03 -.204E+03 0.256E+03   0.599E+01 -.627E+01 -.584E+01
   0.886E+02 -.273E+03 -.305E+03   -.877E+02 0.271E+03 0.293E+03   -.903E+00 0.273E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.156E+03 -.140E+03 0.116E+03   0.143E+01 -.986E+00 -.568E+01
   0.977E+02 0.476E+02 -.927E+02   -.950E+02 -.519E+02 0.896E+02   -.287E+01 0.454E+01 0.330E+01
   -.546E+02 -.120E+03 -.780E+02   0.590E+02 0.122E+03 0.745E+02   -.456E+01 -.170E+01 0.363E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.396E+01 -.293E+01 -.319E+01
   0.845E+02 -.793E+02 0.981E+02   -.850E+02 0.793E+02 -.104E+03   0.564E+00 -.104E+00 0.646E+01
   -.159E+03 0.817E+02 -.134E+03   0.160E+03 -.810E+02 0.140E+03   -.459E+00 -.743E+00 -.629E+01
   -.715E+02 0.133E+03 -.106E+03   0.674E+02 -.132E+03 0.101E+03   0.421E+01 -.122E+01 0.567E+01
   -.669E+02 0.789E+02 -.116E+03   0.661E+02 -.795E+02 0.115E+03   0.833E+00 0.665E+00 0.128E+01
   0.407E+01 0.179E+03 0.110E+03   -.345E+01 -.180E+03 -.105E+03   -.674E+00 0.641E+00 -.525E+01
   -.148E+03 -.118E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.279E+01 -.477E+01 -.155E+01
   -.128E+03 -.442E+02 0.808E+02   0.129E+03 0.418E+02 -.803E+02   -.105E+01 0.253E+01 -.497E+00
   0.141E+03 0.125E+02 -.999E+02   -.135E+03 -.177E+02 0.982E+02   -.604E+01 0.539E+01 0.170E+01
   0.489E+02 -.859E+02 0.888E+02   -.469E+02 0.856E+02 -.950E+02   -.203E+01 0.293E+00 0.656E+01
   0.815E+02 0.998E+02 -.601E+02   -.798E+02 -.952E+02 0.622E+02   -.179E+01 -.481E+01 -.223E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.168E+01 -.252E+01
   0.721E+02 0.473E+02 -.378E+03   -.650E+02 -.574E+02 0.386E+03   -.711E+01 0.101E+02 -.801E+01
   0.738E+02 0.124E+02 -.345E+03   -.546E+02 -.365E+00 0.366E+03   -.193E+02 -.121E+02 -.216E+02
   0.373E+01 -.185E+03 0.420E+03   0.110E+02 0.189E+03 -.445E+03   -.148E+02 -.383E+01 0.249E+02
   0.111E+03 0.956E+02 0.361E+03   -.113E+03 -.801E+02 -.387E+03   0.240E+01 -.156E+02 0.251E+02
   0.407E+02 -.136E+03 -.294E+03   -.170E+02 0.148E+03 0.315E+03   -.237E+02 -.117E+02 -.211E+02
   -.937E+02 -.117E+03 0.272E+03   0.114E+03 0.980E+02 -.289E+03   -.208E+02 0.194E+02 0.171E+02
   0.808E+02 -.160E+03 -.188E+03   -.514E+02 0.178E+03 0.193E+03   -.295E+02 -.181E+02 -.475E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.179E+03   0.203E+02 -.177E+02 0.262E+01
   0.197E+03 -.188E+03 0.129E+03   -.211E+03 0.209E+03 -.128E+03   0.146E+02 -.216E+02 -.987E+00
   -.210E+03 -.503E+02 -.281E+03   0.215E+03 0.382E+02 0.304E+03   -.579E+01 0.121E+02 -.229E+02
   -.649E+02 -.118E+03 0.301E+03   0.861E+02 0.104E+03 -.322E+03   -.212E+02 0.147E+02 0.212E+02
   -.552E+02 0.511E+02 -.364E+03   0.370E+02 -.328E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.638E+02 0.201E+01 0.358E+03   0.397E+02 -.115E+02 -.377E+03   0.243E+02 0.953E+01 0.188E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.116E+02 -.291E+02
   -.931E+02 0.575E+02 0.146E+03   0.726E+02 -.624E+02 -.151E+03   0.206E+02 0.483E+01 0.465E+01
   0.956E+02 0.117E+03 -.330E+03   -.113E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.113E+03 0.160E+03 0.432E+03   -.117E+03 -.169E+03 -.456E+03   0.399E+01 0.872E+01 0.245E+02
   -.146E+03 -.631E+02 -.239E+03   0.143E+03 0.610E+02 0.261E+03   0.284E+01 0.221E+01 -.221E+02
   -.206E+02 -.214E+03 -.169E+03   0.143E+02 0.217E+03 0.181E+03   0.624E+01 -.256E+01 -.122E+02
   0.354E+03 0.122E+03 0.150E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.292E+02 0.252E+01
   -.712E+02 0.497E+03 0.723E+02   0.894E+02 -.524E+03 -.685E+02   -.184E+02 0.270E+02 -.382E+01
   -.363E+03 -.266E+03 0.748E+02   0.369E+03 0.294E+03 -.679E+02   -.677E+01 -.278E+02 -.699E+01
   0.367E+03 -.198E+02 0.995E+02   -.393E+03 -.179E+01 -.950E+02   0.264E+02 0.217E+02 -.443E+01
   -.187E+03 0.348E+03 0.207E+02   0.221E+03 -.364E+03 -.136E+02   -.332E+02 0.165E+02 -.708E+01
   0.381E+03 -.124E+03 -.924E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.244E+02
   -.688E+02 0.384E+03 -.788E+02   0.909E+02 -.403E+03 0.963E+02   -.221E+02 0.192E+02 -.175E+02
   0.131E+03 -.392E+03 0.759E+02   -.155E+03 0.406E+03 -.968E+02   0.246E+02 -.135E+02 0.209E+02
   -.402E+03 0.110E+03 -.604E+01   0.428E+03 -.979E+02 -.818E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.126E+02 0.234E+01
   0.647E+02 -.396E+03 0.256E+02   -.917E+02 0.414E+03 -.405E+02   0.270E+02 -.184E+02 0.149E+02
   -.341E+03 -.296E+03 -.239E+03   0.357E+03 0.314E+03 0.254E+03   -.153E+02 -.179E+02 -.159E+02
   -.399E+03 0.565E+01 -.235E+02   0.428E+03 0.125E+02 0.130E+02   -.291E+02 -.182E+02 0.106E+02
   0.302E+03 0.322E+03 -.224E+02   -.309E+03 -.352E+03 0.126E+02   0.788E+01 0.301E+02 0.983E+01
   0.141E+03 0.180E+03 0.115E+03   -.142E+03 -.183E+03 -.124E+03   0.103E+01 0.272E+01 0.898E+01
   0.560E+02 0.203E+03 0.144E+03   -.784E+02 -.196E+03 -.141E+03   0.225E+02 -.759E+01 -.327E+01
   -.105E+03 -.260E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.960E+01 -.969E+01 -.801E+01
   -.870E+02 -.424E+03 -.444E+03   0.912E+02 0.438E+03 0.463E+03   -.420E+01 -.137E+02 -.194E+02
   0.288E+03 0.244E+03 -.347E+03   -.315E+03 -.229E+03 0.368E+03   0.276E+02 -.153E+02 -.206E+02
   -.140E+03 0.247E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.746E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.465E+03   -.813E+01 0.224E+01 0.293E+02
   0.393E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.680E+01 0.456E+00 -.305E+02
   0.722E+02 0.403E+03 0.279E+03   -.735E+02 -.423E+03 -.292E+03   0.135E+01 0.199E+02 0.122E+02
   0.171E+03 0.101E+03 -.287E+03   -.187E+03 -.111E+03 0.319E+03   0.153E+02 0.969E+01 -.320E+02
   -.135E+03 -.139E+03 0.344E+03   0.152E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.245E+02
   -.338E+03 -.833E+02 0.438E+03   0.356E+03 0.839E+02 -.462E+03   -.181E+02 -.586E+00 0.240E+02
   0.226E+02 -.174E+03 -.369E+03   0.191E+01 0.180E+03 0.397E+03   -.246E+02 -.612E+01 -.281E+02
   0.953E+02 0.312E+03 0.426E+03   -.103E+03 -.328E+03 -.448E+03   0.750E+01 0.153E+02 0.224E+02
   0.227E+03 -.876E+02 0.403E+03   -.216E+03 0.109E+03 -.421E+03   -.107E+02 -.219E+02 0.180E+02
   -.214E+03 0.584E+02 -.391E+03   0.202E+03 -.775E+02 0.411E+03   0.113E+02 0.191E+02 -.198E+02
   0.237E+03 -.599E+02 0.285E+03   -.235E+03 0.862E+02 -.301E+03   -.168E+01 -.264E+02 0.160E+02
   0.531E+02 0.426E+02 0.315E+03   -.336E+02 -.236E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.855E+02 -.477E+02 -.344E+03   0.702E+02 0.290E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.213E+03 0.924E+02 -.290E+03   0.212E+03 -.119E+03 0.305E+03   0.119E+01 0.264E+02 -.153E+02
   0.341E+03 -.348E+03 0.131E+03   -.362E+03 0.364E+03 -.139E+03   0.213E+02 -.166E+02 0.849E+01
   0.259E+03 -.516E+03 0.915E+02   -.268E+03 0.535E+03 -.963E+02   0.819E+01 -.188E+02 0.475E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.112E+01 0.844E+01 0.570E+01
   -.402E+03 0.229E+02 -.185E+03   0.419E+03 -.244E+02 0.180E+03   -.169E+02 0.150E+01 0.512E+01
   0.123E+03 0.153E+03 -.699E+02   -.128E+03 -.149E+03 0.432E+02   0.480E+01 -.341E+01 0.268E+02
   0.286E+03 0.229E+03 -.102E+03   -.307E+03 -.242E+03 0.794E+02   0.213E+02 0.137E+02 0.224E+02
   -.307E+03 -.502E+02 -.707E+02   0.325E+03 0.570E+02 0.464E+02   -.179E+02 -.678E+01 0.244E+02
   -.319E+03 -.300E+02 -.372E+02   0.334E+03 0.428E+02 0.826E+01   -.149E+02 -.129E+02 0.290E+02
   0.124E+03 -.249E+03 -.450E+02   -.131E+03 0.259E+03 0.174E+02   0.672E+01 -.103E+02 0.277E+02
   0.446E+03 0.265E+02 0.769E+02   -.463E+03 -.354E+02 -.507E+02   0.165E+02 0.888E+01 -.263E+02
   -.177E+03 0.362E+03 0.410E+02   0.184E+03 -.375E+03 -.135E+02   -.693E+01 0.136E+02 -.276E+02
   0.240E+03 0.169E+02 0.197E+03   -.248E+03 -.200E+02 -.194E+03   0.851E+01 0.307E+01 -.306E+01
   0.283E+03 0.323E+02 0.207E+01   -.311E+03 -.435E+02 -.628E+01   0.281E+02 0.113E+02 0.423E+01
   -.288E+03 0.358E+03 -.107E+03   0.303E+03 -.376E+03 0.114E+03   -.152E+02 0.182E+02 -.784E+01
   -.179E+03 0.450E+03 -.565E+02   0.186E+03 -.473E+03 0.623E+02   -.729E+01 0.232E+02 -.585E+01
   -.267E+03 -.328E+03 0.913E+02   0.279E+03 0.334E+03 -.669E+02   -.118E+02 -.594E+01 -.244E+02
   -.273E+03 -.262E+03 0.849E+02   0.293E+03 0.276E+03 -.642E+02   -.201E+02 -.141E+02 -.208E+02
   0.397E+02 -.316E+02 -.103E+03   -.480E+02 0.218E+02 0.106E+03   0.841E+01 0.980E+01 -.344E+01
 -----------------------------------------------------------------------------------------------
   0.121E+00 -.441E+01 0.864E+01   -.647E-12 -.490E-12 0.355E-12   -.160E+00 0.482E+01 -.876E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04574      8.02909      9.61758        -0.002468      0.016894     -0.010029
     -1.35993      5.19723      7.70078         0.000876     -0.005683     -0.003232
     12.09815      2.88909      1.48050        -0.013270     -0.000175      0.026526
      3.10271      7.83834      7.89120         0.011557     -0.005416      0.006936
      3.97482      3.98907      6.25341         0.005858      0.001056      0.000520
     -1.27874     10.44206     10.87716         0.012803      0.015501      0.015911
      8.43591      6.71154      3.12438         0.001134      0.021643      0.004522
      8.34504      1.50223      3.11652         0.003136      0.004578      0.010097
      8.56541      9.10860     12.78407        -0.018846      0.010140      0.015011
     -3.77270     11.50822     12.67846        -0.009020      0.018391      0.014750
      5.52474      8.87182     12.61843         0.004622      0.004836     -0.005471
      8.48688      9.30171      1.70466         0.010106      0.000480     -0.023816
      1.61402      2.84109      1.56101         0.008516     -0.000239      0.002877
     -1.38763      2.58422     12.56719         0.000283     -0.009836     -0.007957
      9.83400      4.17782      3.24482        -0.039800     -0.009454     -0.005102
      5.36739      1.38439      3.00918         0.008349     -0.002631      0.003439
      1.62178      5.11771     10.94828        -0.002553      0.000635      0.000164
      8.59777      1.29810      6.15836         0.007887      0.007686     -0.005231
     -1.33899     10.56961      7.75571         0.007249     -0.001031     -0.023019
      5.45731      6.79902      3.14209         0.003834      0.000386     -0.000073
      1.77262     10.60773     10.93601         0.008523     -0.005478      0.008460
     -2.78105      7.78803     10.76893        -0.016692      0.004503      0.007339
      8.48003      6.54713      6.33496        -0.002696     -0.005992     -0.000827
     -1.46659      5.02751     10.85273         0.005363     -0.017239     -0.011449
      5.49962      1.43192      6.25911         0.010594      0.016805     -0.015151
      5.45849      6.66441      6.40112        -0.005714     -0.012696     -0.007430
     -2.88121      7.80140      7.58815        -0.003629     -0.016634     -0.010168
      3.83223      4.11728      3.09044         0.002537     -0.001344     -0.006685
      3.19268      7.80745     11.02634         0.006082     -0.007617     -0.002985
     10.09454      4.06450      6.39547         0.006889      0.006178      0.002810
      2.95002      0.11412      1.80602         0.011700     -0.004809      0.012630
      1.66044      5.17039      7.73401        -0.003378     -0.003586     -0.002370
      1.80458     10.52486      7.72797         0.013145     -0.015609      0.003604
      1.86167      2.63038     12.61951         0.001761     -0.014275     -0.000808
      5.26202      9.32085      1.55512        -0.001529     -0.000065     -0.002112
      4.21157     11.70874     12.36384        -0.012868     -0.013046      0.004157
     10.72881      0.27608      1.38583        -0.002720      0.003380     -0.001105
     11.97051      1.13519      1.44047         0.022843     -0.015918     -0.012143
     -1.31016      8.75911     10.76033         0.003958      0.008921     -0.002531
     -0.05088      5.29672     11.34211        -0.005038      0.010727      0.009822
     -1.87600      6.62697      7.15944         0.010331     -0.001748      0.003108
      2.22475      6.55391      7.32912        -0.005475      0.000205      0.003334
      6.93564      1.65763      6.71243        -0.002088     -0.011513      0.005704
      5.00996     10.47081     12.07098        -0.002918     -0.007703     -0.010591
      6.69508      9.72027      1.69437        -0.013349      0.010401      0.020899
     -5.17951     10.52514     12.63728         0.014914     -0.006121     -0.005621
      8.49139      3.07782      3.22611         0.019287     -0.005060     -0.006574
      4.87302      5.24515      6.76486         0.007729      0.000616      0.007474
      4.72569      3.00082      2.59811         0.002529      0.007408     -0.006843
      2.40146      9.03062     11.41062        -0.006074     -0.008390     -0.005122
      0.36290     10.33392      7.32104         0.011896     -0.003390     -0.015749
      9.18341      5.08976      7.08044         0.000374     -0.000755      0.002894
      0.33727      2.52616     12.49739         0.006341     -0.010298     -0.013050
      2.12760      1.33798      2.23506         0.007976     -0.009239     -0.001195
      6.96110      6.53631      2.44411         0.024325     -0.009779      0.004759
     11.18058      3.29104      2.67908        -0.013771      0.030115      0.024486
     -2.40531     10.90452     11.86998        -0.024040     -0.018300      0.004412
     -1.94444      3.66264     11.28870        -0.013779     -0.003743     -0.018896
     -2.17305      3.96705      7.04219         0.001946     -0.002741      0.013417
      4.55560      7.66481      7.17053         0.004026      0.000104     -0.000367
      4.87082      0.18455      6.83538        -0.006140      0.014084     -0.009207
      4.56161      7.77551     11.64009         0.001316     -0.011485      0.011679
      4.75812      8.32126      2.57818         0.005171      0.004022      0.005721
      4.26208      0.13072      2.60392         0.025296      0.007082     -0.012739
     -4.13193      7.64238      6.74764        -0.010621      0.012259     -0.011962
      2.34227      3.77476     11.70750        -0.012103     -0.003033     -0.000844
      2.40804      4.02443      2.60494         0.000515      0.012020      0.000573
      2.90086     11.76581     11.61965        -0.014464      0.015130      0.003643
      8.85898      8.25072      2.99602        -0.015451      0.015608     -0.002471
      2.47461     11.66394      6.99902        -0.020967     -0.007532     -0.012263
      2.48149      4.13054      6.93782        -0.001166     -0.011006     -0.006819
     -4.08742      8.34439     11.61464        -0.008527     -0.003460      0.033413
      9.51177      0.84114      2.04567        -0.001488      0.026002     -0.004491
     -0.06179      2.98635      1.64852         0.001255     -0.000887     -0.018316
      0.18399     10.86218     11.39595         0.024812     -0.030889      0.000076
     -2.39906      6.12638     11.24883        -0.000672     -0.014797      0.000457
      0.22159      5.04789      7.20618         0.000391      0.002957     -0.003445
      2.55455      9.20743      7.26814        -0.004452     -0.013033     -0.006711
      4.64288      2.64902      6.83679        -0.003366     -0.007911      0.008652
      7.12199      8.49135     12.40285         0.001352      0.000673      0.016436
      4.36448     10.63410      1.92232        -0.011023      0.016936      0.009925
      2.51526      1.36458     12.13218         0.002839     -0.010896     -0.009266
      9.50975      5.68355      2.52465         0.005840      0.049566      0.000035
      6.83182      6.76459      7.00138        -0.015589     -0.002949      0.003063
      6.95308      1.06303      2.47564         0.009600      0.038645      0.006729
     -2.18585      9.10345      7.25650        -0.009258     -0.015549     -0.002911
      2.45021      6.54905     11.38843        -0.013534      0.002775     -0.002677
      4.36282      5.49132      2.78752         0.000410     -0.001547     -0.006919
     11.68767      1.20240     12.25172        -0.007986     -0.015374     -0.015764
     -4.49564     10.62342      2.06128        -0.006771      0.001064      0.020608
      9.60954      2.64927      6.65091         0.000698      0.002555      0.008175
     11.65943      3.21231     14.16272         0.012245     -0.015143      0.015087
     -1.52343     10.98882      9.37455        -0.013292     -0.012554     -0.000759
     -1.38379      4.97367      9.27983        -0.002101      0.007510      0.000115
      3.42687      7.79307      9.45764         0.002959     -0.005792      0.005173
      5.36188      1.50896      4.76923        -0.000774     -0.015395     -0.007106
      4.83550      8.93535      0.15183         0.016179      0.007925     -0.003766
      3.28799      0.21073      0.32959        -0.002951     -0.007913      0.006325
     10.34260      4.39027      4.96024         0.022589      0.008148      0.014401
      5.31210      6.90994      4.93304         0.002962     -0.007008     -0.003629
     -3.18604      7.59029      9.04577        -0.011410     -0.002826     -0.008246
      1.78736      4.88490      9.19219        -0.002806     -0.004446     -0.010605
      3.76220      3.99951      4.68069         0.005287      0.000348      0.004908
      3.74582     11.61939     13.91036         0.011329      0.002097      0.005275
     -4.78161      8.55891      0.06587        -0.024635      0.017331     -0.005126
      8.65371      0.80180      4.53114         0.022609      0.027878     -0.004228
      2.04424     10.65859      9.20943        -0.009378      0.016082     -0.000157
      2.25741      2.97876     14.05383        -0.009809      0.003421     -0.005406
      8.21398      6.34165      4.70022        -0.004483     -0.024730     -0.000993
 -----------------------------------------------------------------------------------
    total drift:                               -0.039161      0.401420     -0.121957


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03404040 eV

  energy  without entropy=    -1004.03404040  energy(sigma->0) =    -1004.03404040
 
 d Force = 0.7153737E-03[ 0.550E-03, 0.880E-03]  d Energy = 0.6252105E-03 0.902E-04
 d Force =-0.3926902E+00[-0.394E+00,-0.391E+00]  d Ewald  =-0.4756985E+00 0.830E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3155: real time      2.3209


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.04282      0.09635      0.06145
      0.09585      0.15915      0.01877
      0.06190      0.01869      0.08911
  FORCES: max atom, RMS     0.049909    0.019680
  FORCE total and by dimension    0.205465    0.049566
  Stress total and by dimension    0.248759    0.159149
 Conjugate gradient step on ions:
 trial-energy change:   -0.000625  1 .order   -0.000721   -0.000887   -0.000555
  (g-gl).g = 0.200E-02      g.g   = 0.377E-02  gl.gl    = 0.761E-02
 g(Force)  = 0.374E-02   g(Stress)= 0.264E-04 ortho     =-0.841E-04
 gamma     =   0.26302
 trial     =   0.23660
 opt step  =   0.63272  (harmonic =   0.63272) maximal distance =0.00266858
 next E    = -1004.034601   (d E  =  -0.00119)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      47035.80 KBytes
  max/ min on nodes  :       1797.95       1008.87

    ORTHCH:  cpu time      0.1804: real time      0.1808
    POTLOK:  cpu time      2.2625: real time      2.2679
    EDDIAG:  cpu time      0.5462: real time      0.5475
     LOOP+:  cpu time    293.2341: real time    294.0095


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    TRIAL :  cpu time      2.6874: real time      2.6938
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6950: real time      2.7013

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2069236E-02  (-0.3914972E-01)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597475 magnetization       0.0667765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66431.96495887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82920221
  PAW double counting   =     84693.29509596   -92127.64724734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.34881377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03197111 eV

  energy without entropy =    -1004.03197111  energy(sigma->0) =    -1004.03197111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    TRIAL :  cpu time      3.2183: real time      3.2259
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2193: real time      3.2272

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.2432000E-02  (-0.2432000E-02)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597475 magnetization       0.0667765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66431.96495887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82920221
  PAW double counting   =     84693.29509596   -92127.64724734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.35124577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03440311 eV

  energy without entropy =    -1004.03440311  energy(sigma->0) =    -1004.03440311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    TRIAL :  cpu time      3.4999: real time      3.5081
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5011: real time      3.5094

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1134469E-03  (-0.1134480E-03)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597475 magnetization       0.0667765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66431.96495887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82920221
  PAW double counting   =     84693.29509596   -92127.64724734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.35135922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03451655 eV

  energy without entropy =    -1004.03451655  energy(sigma->0) =    -1004.03451655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4433: real time      3.4514
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4441: real time      3.4527

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.9478375E-05  (-0.9476167E-05)
 number of electron     770.9999904 magnetization       1.0000000
 augmentation part      164.1597475 magnetization       0.0667765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66431.96495887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82920221
  PAW double counting   =     84693.29509596   -92127.64724734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.35136869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03452603 eV

  energy without entropy =    -1004.03452603  energy(sigma->0) =    -1004.03452603


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      3.5166: real time      3.5249
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      3.6752: real time      3.6844

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1529770E-05  (-0.1530970E-05)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594734 magnetization       0.0666803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66431.96495887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82920221
  PAW double counting   =     84693.29509596   -92127.64724734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.35137022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03452756 eV

  energy without entropy =    -1004.03452756  energy(sigma->0) =    -1004.03452756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.7575: real time      1.7617
    TRIAL :  cpu time      2.0062: real time      2.0112
    CORREC:  cpu time      3.2620: real time      3.2700
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6437: real time      7.6627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5632528E-03  (-0.1371928E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1586174 magnetization       0.0666570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66433.40709898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91762106
  PAW double counting   =     84691.98909463   -92126.26484415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.07348757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03396431 eV

  energy without entropy =    -1004.03396431  energy(sigma->0) =    -1004.03396431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.8020: real time      1.8063
    TRIAL :  cpu time      2.0166: real time      2.0216
    CORREC:  cpu time      3.2376: real time      3.2455
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6751: real time      7.6942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282555E-04  (-0.6390910E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1587620 magnetization       0.0666034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66433.18879656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90740971
  PAW double counting   =     84691.91958438   -92126.12007669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.35684867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03397713 eV

  energy without entropy =    -1004.03397713  energy(sigma->0) =    -1004.03397713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.7781: real time      1.7823
    TRIAL :  cpu time      2.0058: real time      2.0107
    CORREC:  cpu time      3.1578: real time      3.1655
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.5595: real time      7.5785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5738363E-04  (-0.1350721E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1584140 magnetization       0.0666664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.77779083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87729388
  PAW double counting   =     84692.93795197   -92127.24256948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.63367076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03403452 eV

  energy without entropy =    -1004.03403452  energy(sigma->0) =    -1004.03403452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.7636: real time      1.7677
    TRIAL :  cpu time      2.1370: real time      2.1423
    CORREC:  cpu time      3.2287: real time      3.2366
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7468: real time      7.7659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217322E-04  (-0.1434247E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1568212 magnetization       0.0667396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.76879451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87464017
  PAW double counting   =     84693.16437397   -92127.49015809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.61885893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03404669 eV

  energy without entropy =    -1004.03404669  energy(sigma->0) =    -1004.03404669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7877: real time      1.7920
    TRIAL :  cpu time      2.0085: real time      2.0134
    CORREC:  cpu time      3.3312: real time      3.3393
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.7465: real time      7.7654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586482E-04  (-0.1938679E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1563693 magnetization       0.0667246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.61744038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86651174
  PAW double counting   =     84693.20064740   -92127.45306923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.83546278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03406256 eV

  energy without entropy =    -1004.03406256  energy(sigma->0) =    -1004.03406256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5168: real time      0.5180
    SETDIJ:  cpu time      1.7832: real time      1.7877
    TRIAL :  cpu time      2.0309: real time      2.0359
    CORREC:  cpu time      3.2279: real time      3.2364
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.7187: real time      7.7387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2482900E-04  (-0.1129271E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1566017 magnetization       0.0667000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.62772466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86469098
  PAW double counting   =     84693.33591600   -92127.61090498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.80081542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03408739 eV

  energy without entropy =    -1004.03408739  energy(sigma->0) =    -1004.03408739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.7737: real time      1.7779
    TRIAL :  cpu time      2.0164: real time      2.0214
    CORREC:  cpu time      3.1942: real time      3.2020
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6067: real time      7.6253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1785393E-04  (-0.1515270E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1599983 magnetization       0.0666414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.55878837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86230775
  PAW double counting   =     84693.18582106   -92127.44040521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.88779116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03410524 eV

  energy without entropy =    -1004.03410524  energy(sigma->0) =    -1004.03410524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.7718: real time      1.7760
    TRIAL :  cpu time      2.1041: real time      2.1093
    CORREC:  cpu time      3.1609: real time      3.1686
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6582: real time      7.6831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1551727E-04  (-0.1671007E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594387 magnetization       0.0666568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.70711947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86967958
  PAW double counting   =     84693.00825508   -92127.39790225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.61178440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03412076 eV

  energy without entropy =    -1004.03412076  energy(sigma->0) =    -1004.03412076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8099: real time      1.8142
    TRIAL :  cpu time      2.0402: real time      2.0453
    CORREC:  cpu time      3.2291: real time      3.2370
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.6971: real time      7.7159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525406E-04  (-0.2482628E-05)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1590878 magnetization       0.0666759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.65142065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86768034
  PAW double counting   =     84692.93561047   -92127.28233737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70841950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413601 eV

  energy without entropy =    -1004.03413601  energy(sigma->0) =    -1004.03413601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.7847: real time      1.7889
    TRIAL :  cpu time      2.0511: real time      2.0562
    CORREC:  cpu time      3.1663: real time      3.1740
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.6227: real time      7.6414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1752487E-06  (-0.6258166E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1589608 magnetization       0.0666853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.64840529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86776723
  PAW double counting   =     84692.91995766   -92127.24712917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.73107731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413619 eV

  energy without entropy =    -1004.03413619  energy(sigma->0) =    -1004.03413619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.8191: real time      1.8234
    TRIAL :  cpu time      2.0071: real time      2.0120
    CORREC:  cpu time      3.2106: real time      3.2184
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.6547: real time      7.6736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9904761E-06  (-0.3651948E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1588947 magnetization       0.0666881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.66168482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86841792
  PAW double counting   =     84692.92413968   -92127.24705559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.72270308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413520 eV

  energy without entropy =    -1004.03413520  energy(sigma->0) =    -1004.03413520


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4785
    SETDIJ:  cpu time      1.7816: real time      1.7858
    TRIAL :  cpu time      2.0298: real time      2.0348
    CORREC:  cpu time      3.1553: real time      3.1629
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6031: real time      7.6219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4336616E-06  (-0.2863674E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1588335 magnetization       0.0666901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.66958903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86881930
  PAW double counting   =     84692.92288975   -92127.24316031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.71784517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413476 eV

  energy without entropy =    -1004.03413476  energy(sigma->0) =    -1004.03413476


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.7629: real time      1.7671
    TRIAL :  cpu time      2.0163: real time      2.0212
    CORREC:  cpu time      3.2572: real time      3.2651
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.6556: real time      7.6746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2818124E-06  (-0.2726330E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1587916 magnetization       0.0666916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.67377760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86907078
  PAW double counting   =     84692.91725205   -92127.23406561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.71736479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413448 eV

  energy without entropy =    -1004.03413448  energy(sigma->0) =    -1004.03413448


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5265: real time      0.5277
    SETDIJ:  cpu time      1.8199: real time      1.8242
    TRIAL :  cpu time      2.0193: real time      2.0244
    CORREC:  cpu time      3.2183: real time      3.2262
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.7439: real time      7.7628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1386361E-06  (-0.3027307E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1587626 magnetization       0.0666930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.67827232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86933027
  PAW double counting   =     84692.91122732   -92127.22551212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.71565819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413434 eV

  energy without entropy =    -1004.03413434  energy(sigma->0) =    -1004.03413434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4596
    SETDIJ:  cpu time      1.7899: real time      1.7942
    TRIAL :  cpu time      2.0268: real time      2.0318
    CORREC:  cpu time      3.1872: real time      3.1950
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.6365: real time      7.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5564652E-07  (-0.3714810E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1587518 magnetization       0.0666943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68293874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86960017
  PAW double counting   =     84692.90337921   -92127.21552606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.71339967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413440 eV

  energy without entropy =    -1004.03413440  energy(sigma->0) =    -1004.03413440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4764: real time      0.4775
    SETDIJ:  cpu time      1.7595: real time      1.7637
    TRIAL :  cpu time      1.9965: real time      2.0014
    CORREC:  cpu time      3.1656: real time      3.1733
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.5573: real time      7.5761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2891902E-06  (-0.5931202E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1587755 magnetization       0.0666961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68823444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86990064
  PAW double counting   =     84692.89293246   -92127.20350105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70998299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413469 eV

  energy without entropy =    -1004.03413469  energy(sigma->0) =    -1004.03413469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.7905: real time      1.7948
    TRIAL :  cpu time      2.0375: real time      2.0425
    CORREC:  cpu time      3.1992: real time      3.2070
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6483: real time      7.6670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8078496E-06  (-0.3746032E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1588144 magnetization       0.0666971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.69516761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87028392
  PAW double counting   =     84692.87589173   -92127.18561352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70428070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413549 eV

  energy without entropy =    -1004.03413549  energy(sigma->0) =    -1004.03413549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.7963: real time      1.8006
    TRIAL :  cpu time      2.0023: real time      2.0073
    CORREC:  cpu time      2.7152: real time      2.7216
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.1368: real time      7.1540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3747264E-06  ( 0.3326157E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1590178 magnetization       0.0667019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.69733200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87038609
  PAW double counting   =     84692.86829051   -92127.17872018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70151098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413587 eV

  energy without entropy =    -1004.03413587  energy(sigma->0) =    -1004.03413587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4607
    SETDIJ:  cpu time      1.8002: real time      1.8045
    TRIAL :  cpu time      2.0052: real time      2.0102
    CORREC:  cpu time      3.2325: real time      3.2404
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6571: real time      7.6762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2960034E-05  (-0.1760878E-05)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1591909 magnetization       0.0667061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.70744277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87085322
  PAW double counting   =     84692.82971503   -92127.14385789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.68815712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03413883 eV

  energy without entropy =    -1004.03413883  energy(sigma->0) =    -1004.03413883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4751
    SETDIJ:  cpu time      1.7907: real time      1.7949
    TRIAL :  cpu time      2.0103: real time      2.0152
    CORREC:  cpu time      3.1614: real time      3.1691
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.5958: real time      7.6147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239569E-05  (-0.8132557E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1591972 magnetization       0.0667065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.71292941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87107064
  PAW double counting   =     84692.80165396   -92127.11903456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.67965238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414107 eV

  energy without entropy =    -1004.03414107  energy(sigma->0) =    -1004.03414107


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.7903: real time      1.7945
    TRIAL :  cpu time      2.0129: real time      2.0179
    CORREC:  cpu time      2.7050: real time      2.7114
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.1308: real time      7.1484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8404022E-06  ( 0.1683991E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1592181 magnetization       0.0667078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.71176824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87099353
  PAW double counting   =     84692.80347651   -92127.12111272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.68048168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414191 eV

  energy without entropy =    -1004.03414191  energy(sigma->0) =    -1004.03414191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4967: real time      0.4979
    SETDIJ:  cpu time      1.7734: real time      1.7778
    TRIAL :  cpu time      2.0110: real time      2.0174
    CORREC:  cpu time      2.7368: real time      2.7437
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.1776: real time      7.1972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2492307E-06  ( 0.3442111E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1592577 magnetization       0.0667101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.70743614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87070817
  PAW double counting   =     84692.81010289   -92127.12855978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.68370799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414216 eV

  energy without entropy =    -1004.03414216  energy(sigma->0) =    -1004.03414216


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      1.7681: real time      1.7727
    TRIAL :  cpu time      2.0174: real time      2.0228
    CORREC:  cpu time      3.2036: real time      3.2119
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.6081: real time      7.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4028552E-06  (-0.6485862E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1592671 magnetization       0.0667110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.69947999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87018109
  PAW double counting   =     84692.82252822   -92127.14255204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.68957054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414256 eV

  energy without entropy =    -1004.03414256  energy(sigma->0) =    -1004.03414256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4747: real time      0.4761
    SETDIJ:  cpu time      1.7726: real time      1.7770
    TRIAL :  cpu time      2.0005: real time      2.0060
    CORREC:  cpu time      3.1681: real time      3.1766
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.5754: real time      7.5956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5851325E-07  (-0.1304924E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1592950 magnetization       0.0667134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.69830539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87009644
  PAW double counting   =     84692.82493210   -92127.14532487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69029159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414262 eV

  energy without entropy =    -1004.03414262  energy(sigma->0) =    -1004.03414262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.7717: real time      1.7762
    TRIAL :  cpu time      2.0331: real time      2.0386
    CORREC:  cpu time      3.1835: real time      3.1919
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6055: real time      7.6258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556327E-06  (-0.3794387E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1593731 magnetization       0.0667187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.69459018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86984131
  PAW double counting   =     84692.83127458   -92127.15257360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69284559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414278 eV

  energy without entropy =    -1004.03414278  energy(sigma->0) =    -1004.03414278


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4605
    SETDIJ:  cpu time      1.7670: real time      1.7716
    TRIAL :  cpu time      2.0114: real time      2.0168
    CORREC:  cpu time      3.1749: real time      3.1833
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.5714: real time      7.5919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2777088E-06  (-0.8091835E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1593747 magnetization       0.0667189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.69045734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86953414
  PAW double counting   =     84692.83895408   -92127.16285999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69406409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414250 eV

  energy without entropy =    -1004.03414250  energy(sigma->0) =    -1004.03414250


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.7676: real time      1.7721
    TRIAL :  cpu time      2.0158: real time      2.0213
    CORREC:  cpu time      3.1807: real time      3.1890
    CHARGE:  cpu time      0.1593: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.5827: real time      7.6032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8236675E-06  (-0.1755256E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1593859 magnetization       0.0667195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68893390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86947011
  PAW double counting   =     84692.83787310   -92127.16142016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69588318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414332 eV

  energy without entropy =    -1004.03414332  energy(sigma->0) =    -1004.03414332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.7737: real time      1.7783
    TRIAL :  cpu time      2.0000: real time      2.0054
    CORREC:  cpu time      2.7029: real time      2.7097
    CHARGE:  cpu time      0.1585: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.1061: real time      7.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842272E-06  ( 0.1373516E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594038 magnetization       0.0667203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68922984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86947198
  PAW double counting   =     84692.83872676   -92127.16285436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69500873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414351 eV

  energy without entropy =    -1004.03414351  energy(sigma->0) =    -1004.03414351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.7797: real time      1.7842
    TRIAL :  cpu time      2.0206: real time      2.0260
    CORREC:  cpu time      2.7550: real time      2.7622
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.1760: real time      7.1949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187291E-06  ( 0.5392395E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594409 magnetization       0.0667218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68872294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86943077
  PAW double counting   =     84692.83963382   -92127.16437072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69486526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414362 eV

  energy without entropy =    -1004.03414362  energy(sigma->0) =    -1004.03414362


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5256: real time      0.5269
    SETDIJ:  cpu time      1.7712: real time      1.7758
    TRIAL :  cpu time      2.0254: real time      2.0393
    CORREC:  cpu time      3.1909: real time      3.1988
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.6725: real time      7.7007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3980967E-06  (-0.1291535E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594703 magnetization       0.0667233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68652525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86929806
  PAW double counting   =     84692.84080661   -92127.16645061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69602352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414402 eV

  energy without entropy =    -1004.03414402  energy(sigma->0) =    -1004.03414402


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.7779: real time      1.7821
    TRIAL :  cpu time      2.0190: real time      2.0241
    CORREC:  cpu time      3.1887: real time      3.1965
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.6153: real time      7.6341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4659523E-07  (-0.2568836E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594679 magnetization       0.0667235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68706027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86929649
  PAW double counting   =     84692.84299594   -92127.17007412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69405280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414407 eV

  energy without entropy =    -1004.03414407  energy(sigma->0) =    -1004.03414407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4810
    SETDIJ:  cpu time      1.7709: real time      1.7751
    TRIAL :  cpu time      2.0004: real time      2.0054
    CORREC:  cpu time      2.6766: real time      2.6829
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.0873: real time      7.1047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2990855E-06  ( 0.2746738E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594804 magnetization       0.0667245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68568480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86923788
  PAW double counting   =     84692.84168389   -92127.16827446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69585757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414437 eV

  energy without entropy =    -1004.03414437  energy(sigma->0) =    -1004.03414437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4587
    SETDIJ:  cpu time      1.8182: real time      1.8225
    TRIAL :  cpu time      2.0362: real time      2.0413
    CORREC:  cpu time      2.8109: real time      2.8176
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.2831: real time      7.3010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1970911E-06  ( 0.9659109E-08)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1595062 magnetization       0.0667263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68500481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86919559
  PAW double counting   =     84692.84177089   -92127.16872093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69613601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414456 eV

  energy without entropy =    -1004.03414456  energy(sigma->0) =    -1004.03414456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.7939: real time      1.7982
    TRIAL :  cpu time      2.0335: real time      2.0386
    CORREC:  cpu time      2.7477: real time      2.7542
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.1949: real time      7.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3216410E-06  ( 0.3286216E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1595126 magnetization       0.0667272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68432166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86913984
  PAW double counting   =     84692.84271275   -92127.17060735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69581916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414489 eV

  energy without entropy =    -1004.03414489  energy(sigma->0) =    -1004.03414489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.7646: real time      1.7687
    TRIAL :  cpu time      1.9976: real time      2.0026
    CORREC:  cpu time      3.1685: real time      3.1763
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.5482: real time      7.5671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037115E-06  (-0.2934125E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1595416 magnetization       0.0667294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68290878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86907271
  PAW double counting   =     84692.84186164   -92127.16964820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69727306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414499 eV

  energy without entropy =    -1004.03414499  energy(sigma->0) =    -1004.03414499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.7992: real time      1.8035
    TRIAL :  cpu time      2.0357: real time      2.0409
    CORREC:  cpu time     12.7116: real time     12.7429
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time     17.1751: real time     17.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2680463E-07  (-0.4195826E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1594575 magnetization       0.0667282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68397591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86908983
  PAW double counting   =     84692.84427778   -92127.17367443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69461298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414502 eV

  energy without entropy =    -1004.03414502  energy(sigma->0) =    -1004.03414502


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4769: real time      0.4780
    SETDIJ:  cpu time      1.8017: real time      1.8060
    TRIAL :  cpu time      1.9972: real time      2.0021
    CORREC:  cpu time      3.1885: real time      3.1963
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6234: real time      7.6422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7438794E-06  (-0.9309170E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1595984 magnetization       0.0667341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.65312870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86782565
  PAW double counting   =     84692.81217355   -92127.12940196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.73636351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414427 eV

  energy without entropy =    -1004.03414427  energy(sigma->0) =    -1004.03414427


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.7792: real time      1.7834
    TRIAL :  cpu time      2.0476: real time      2.0527
    CORREC:  cpu time      3.1926: real time      3.2004
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      7.6433: real time      7.6620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6589398E-06  (-0.8783772E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596164 magnetization       0.0667352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.67933783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86882968
  PAW double counting   =     84692.84241980   -92127.17319679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69761049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414493 eV

  energy without entropy =    -1004.03414493  energy(sigma->0) =    -1004.03414493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5381: real time      0.5394
    SETDIJ:  cpu time      1.7909: real time      1.7952
    TRIAL :  cpu time      1.9913: real time      1.9963
    CORREC:  cpu time      3.1588: real time      3.1665
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6387: real time      7.6576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7914787E-07  (-0.2086086E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1595543 magnetization       0.0667401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.68149906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86890362
  PAW double counting   =     84692.84511258   -92127.17730229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69411056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414501 eV

  energy without entropy =    -1004.03414501  energy(sigma->0) =    -1004.03414501


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4622
    SETDIJ:  cpu time      2.2033: real time      2.2085
    TRIAL :  cpu time      2.0181: real time      2.0231
    CORREC:  cpu time      3.2352: real time      3.2431
    CHARGE:  cpu time      0.1717: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      8.0900: real time      8.1101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3983150E-06  (-0.6336930E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596622 magnetization       0.0667400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.65888536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86799819
  PAW double counting   =     84692.82108428   -92127.14442212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.72467030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414461 eV

  energy without entropy =    -1004.03414461  energy(sigma->0) =    -1004.03414461


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5213: real time      0.5226
    SETDIJ:  cpu time      1.8250: real time      1.8293
    TRIAL :  cpu time      1.9973: real time      2.0022
    CORREC:  cpu time      3.1903: real time      3.1981
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6932: real time      7.7120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4617032E-06  (-0.2397895E-06)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596730 magnetization       0.0667397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.67898553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86876225
  PAW double counting   =     84692.84350221   -92127.17713601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69503869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414507 eV

  energy without entropy =    -1004.03414507  energy(sigma->0) =    -1004.03414507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.7928: real time      1.7970
    TRIAL :  cpu time      2.3060: real time      2.3117
    CORREC:  cpu time      3.2374: real time      3.2453
    CHARGE:  cpu time      0.1627: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.9580: real time      7.9775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2488086E-06  (-0.5791595E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596523 magnetization       0.0667391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.67927155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86876075
  PAW double counting   =     84692.84364103   -92127.17785236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.69417389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414532 eV

  energy without entropy =    -1004.03414532  energy(sigma->0) =    -1004.03414532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4779: real time      0.4790
    SETDIJ:  cpu time      1.7669: real time      1.7711
    TRIAL :  cpu time      2.1659: real time      2.1712
    CORREC:  cpu time      3.1909: real time      3.1987
    EDDIAG:  cpu time      0.5337: real time      0.5350
    CHARGE:  cpu time      0.1898: real time      0.1903
    --------------------------------------------
      LOOP:  cpu time      8.3258: real time      8.3463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8620555E-07  (-0.1587115E-07)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596673 magnetization       0.0667396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.81858167
  Ewald energy   TEWEN  =     -3202.29067257
  -Hartree energ DENC   =    -66432.67340240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86853324
  PAW double counting   =     84692.83684000   -92127.16854762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.70231934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03414541 eV

  energy without entropy =    -1004.03414541  energy(sigma->0) =    -1004.03414541


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.1886


 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 -87.1315       2 -54.9145       3 -51.8400       4 -55.1609       5 -55.0858
       6 -51.3945       7 -50.6314       8 -52.0742       9 -50.3971      10-103.8904
      11-105.1567      12-103.9440      13-104.8611      14-105.4197      15-103.9332
      16-105.2402      17-106.2879      18-105.7615      19-105.6429      20-105.4803
      21-105.5226      22-104.8565      23-105.5391      24 -85.5250      25 -85.5332
      26 -86.2674      27 -85.4562      28 -85.3636      29 -85.6695      30 -85.2492
      31 -83.8279      32 -87.2022      33 -85.5748      34 -84.4402      35 -85.3379
      36 -85.5835      37 -86.3217      38-126.0795      39-124.4347      40-125.7674
      41-126.6525      42-127.7245      43-125.5847      44-125.4887      45-125.0280
      46-122.4770      47-123.3787      48-127.2520      49-125.3303      50-125.7098
      51-125.6028      52-125.3605      53-124.9069      54-124.2613      55-123.0708
      56-123.3366      57-122.9686      58-125.4869      59-126.4715      60-126.9979
      61-125.5023      62-125.4401      63-125.3787      64-124.2856      65-125.4198
      66-125.0126      67-125.1651      68-125.5170      69-122.5444      70-125.4920
      71-127.5884      72-122.7986      73-126.2722      74-123.6652      75-123.5518
      76-125.3343      77-127.6210      78-126.8330      79-126.7732      80-122.9021
      81-126.9937      82-124.3382      83-122.5869      84-125.9556      85-123.6350
      86-125.5806      87-125.8550      88-125.3870      89-125.6036      90-124.0388
      91-125.5168      92-123.7358      93-123.5578      94-126.8686      95-127.0347
      96-125.4728      97-125.3988      98-124.0361      99-124.8999     100-126.0361
     101-125.3278     102-126.8517     103-126.8143     104-127.1402     105-122.3837
     106-123.8788     107-125.6835     108-124.6899     109-123.2775
 
 
 
 E-fermi :   0.4872     XC(G=0):  -6.6532     alpha+bet : -6.1425

 Fermi energy:         0.4871845269

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1210      1.00000
      2    -141.0422      1.00000
      3    -140.8717      1.00000
      4    -138.0081      1.00000
      5    -137.7639      1.00000
      6    -137.3274      1.00000
      7    -136.5579      1.00000
      8    -136.3263      1.00000
      9    -114.5337      1.00000
     10    -107.1149      1.00000
     11    -106.5855      1.00000
     12    -106.4654      1.00000
     13    -106.3639      1.00000
     14    -106.3434      1.00000
     15    -106.3061      1.00000
     16    -106.2439      1.00000
     17    -106.0626      1.00000
     18    -105.9791      1.00000
     19    -105.6849      1.00000
     20    -105.6786      1.00000
     21    -104.7703      1.00000
     22    -104.7567      1.00000
     23    -104.7135      1.00000
     24     -95.3664      1.00000
     25     -95.3390      1.00000
     26     -95.3207      1.00000
     27     -95.2795      1.00000
     28     -95.2663      1.00000
     29     -95.2373      1.00000
     30     -95.1208      1.00000
     31     -95.0839      1.00000
     32     -95.0710      1.00000
     33     -92.3009      1.00000
     34     -92.1922      1.00000
     35     -92.1773      1.00000
     36     -92.0592      1.00000
     37     -91.9449      1.00000
     38     -91.9285      1.00000
     39     -91.5754      1.00000
     40     -91.5345      1.00000
     41     -91.5172      1.00000
     42     -90.7999      1.00000
     43     -90.7736      1.00000
     44     -90.7437      1.00000
     45     -90.5537      1.00000
     46     -90.5389      1.00000
     47     -90.5289      1.00000
     48     -70.4899      1.00000
     49     -70.4506      1.00000
     50     -70.3470      1.00000
     51     -66.8811      1.00000
     52     -66.8379      1.00000
     53     -66.8088      1.00000
     54     -66.3383      1.00000
     55     -66.3236      1.00000
     56     -66.2804      1.00000
     57     -66.2272      1.00000
     58     -66.1981      1.00000
     59     -66.1570      1.00000
     60     -66.1151      1.00000
     61     -66.1105      1.00000
     62     -66.1071      1.00000
     63     -66.0896      1.00000
     64     -66.0807      1.00000
     65     -66.0477      1.00000
     66     -66.0342      1.00000
     67     -66.0204      1.00000
     68     -65.9942      1.00000
     69     -65.9850      1.00000
     70     -65.9847      1.00000
     71     -65.9379      1.00000
     72     -65.8411      1.00000
     73     -65.7899      1.00000
     74     -65.7442      1.00000
     75     -65.7420      1.00000
     76     -65.7217      1.00000
     77     -65.6537      1.00000
     78     -65.4453      1.00000
     79     -65.4342      1.00000
     80     -65.4160      1.00000
     81     -65.4160      1.00000
     82     -65.3886      1.00000
     83     -65.3600      1.00000
     84     -64.5477      1.00000
     85     -64.5321      1.00000
     86     -64.5026      1.00000
     87     -64.4821      1.00000
     88     -64.4762      1.00000
     89     -64.4467      1.00000
     90     -64.4416      1.00000
     91     -64.4385      1.00000
     92     -64.4023      1.00000
     93     -26.5445      1.00000
     94     -25.9290      1.00000
     95     -25.7048      1.00000
     96     -25.2496      1.00000
     97     -25.1578      1.00000
     98     -25.0363      1.00000
     99     -24.9918      1.00000
    100     -24.8724      1.00000
    101     -24.8086      1.00000
    102     -24.7194      1.00000
    103     -24.5991      1.00000
    104     -24.4557      1.00000
    105     -24.3735      1.00000
    106     -24.2188      1.00000
    107     -23.8266      1.00000
    108     -23.7804      1.00000
    109     -23.7316      1.00000
    110     -23.3873      1.00000
    111     -23.2375      1.00000
    112     -23.2056      1.00000
    113     -23.1937      1.00000
    114     -23.1309      1.00000
    115     -23.0378      1.00000
    116     -23.0295      1.00000
    117     -22.9963      1.00000
    118     -22.9943      1.00000
    119     -22.8553      1.00000
    120     -22.8218      1.00000
    121     -22.7120      1.00000
    122     -22.6585      1.00000
    123     -22.5231      1.00000
    124     -22.3999      1.00000
    125     -22.3272      1.00000
    126     -22.3211      1.00000
    127     -22.2496      1.00000
    128     -22.2398      1.00000
    129     -22.1768      1.00000
    130     -22.1641      1.00000
    131     -22.1394      1.00000
    132     -22.1238      1.00000
    133     -22.0765      1.00000
    134     -22.0364      1.00000
    135     -22.0105      1.00000
    136     -21.9613      1.00000
    137     -21.9463      1.00000
    138     -21.8959      1.00000
    139     -21.7832      1.00000
    140     -21.7303      1.00000
    141     -21.4857      1.00000
    142     -21.3254      1.00000
    143     -21.1703      1.00000
    144     -21.1206      1.00000
    145     -20.8686      1.00000
    146     -20.8159      1.00000
    147     -20.7676      1.00000
    148     -20.6869      1.00000
    149     -20.6674      1.00000
    150     -20.3634      1.00000
    151     -20.1078      1.00000
    152     -20.0549      1.00000
    153     -19.9489      1.00000
    154     -19.9059      1.00000
    155     -19.8035      1.00000
    156     -19.7064      1.00000
    157     -19.5462      1.00000
    158     -19.3033      1.00000
    159     -19.2860      1.00000
    160     -19.0119      1.00000
    161     -18.9837      1.00000
    162     -18.8433      1.00000
    163     -18.7537      1.00000
    164     -18.5154      1.00000
    165     -15.0442      1.00000
    166     -14.3995      1.00000
    167     -14.0118      1.00000
    168     -13.8086      1.00000
    169     -13.3557      1.00000
    170     -12.8424      1.00000
    171     -12.7977      1.00000
    172     -12.6337      1.00000
    173     -12.4899      1.00000
    174     -12.4091      1.00000
    175     -12.1173      1.00000
    176     -11.9496      1.00000
    177     -11.5849      1.00000
    178     -11.4994      1.00000
    179     -11.3570      1.00000
    180     -11.2942      1.00000
    181     -10.9596      1.00000
    182     -10.8382      1.00000
    183     -10.6888      1.00000
    184     -10.6375      1.00000
    185     -10.5344      1.00000
    186     -10.4463      1.00000
    187     -10.4312      1.00000
    188     -10.3131      1.00000
    189     -10.1748      1.00000
    190     -10.1183      1.00000
    191      -9.9976      1.00000
    192      -9.8926      1.00000
    193      -9.8123      1.00000
    194      -9.7409      1.00000
    195      -9.6203      1.00000
    196      -9.5800      1.00000
    197      -9.4330      1.00000
    198      -9.3265      1.00000
    199      -9.2917      1.00000
    200      -9.1751      1.00000
    201      -9.1263      1.00000
    202      -9.0512      1.00000
    203      -8.9887      1.00000
    204      -8.9414      1.00000
    205      -8.9089      1.00000
    206      -8.8904      1.00000
    207      -8.8323      1.00000
    208      -8.7881      1.00000
    209      -8.7695      1.00000
    210      -8.6654      1.00000
    211      -8.6347      1.00000
    212      -8.5887      1.00000
    213      -8.5107      1.00000
    214      -8.4734      1.00000
    215      -8.4601      1.00000
    216      -8.2667      1.00000
    217      -8.2153      1.00000
    218      -8.0550      1.00000
    219      -7.9719      1.00000
    220      -7.9515      1.00000
    221      -7.8792      1.00000
    222      -7.8456      1.00000
    223      -7.7502      1.00000
    224      -7.6851      1.00000
    225      -7.6271      1.00000
    226      -7.6008      1.00000
    227      -7.5767      1.00000
    228      -7.5333      1.00000
    229      -7.4965      1.00000
    230      -7.4385      1.00000
    231      -7.3942      1.00000
    232      -7.3700      1.00000
    233      -7.3483      1.00000
    234      -7.2850      1.00000
    235      -7.1218      1.00000
    236      -6.9845      1.00000
    237      -6.9114      1.00000
    238      -6.8633      1.00000
    239      -6.8179      1.00000
    240      -6.7717      1.00000
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    242      -6.6916      1.00000
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    245      -6.6005      1.00000
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    249      -6.4106      1.00000
    250      -6.3681      1.00000
    251      -6.3634      1.00000
    252      -6.3256      1.00000
    253      -6.2947      1.00000
    254      -6.2659      1.00000
    255      -6.2116      1.00000
    256      -6.2042      1.00000
    257      -6.1739      1.00000
    258      -6.1114      1.00000
    259      -6.1081      1.00000
    260      -6.0834      1.00000
    261      -6.0527      1.00000
    262      -6.0280      1.00000
    263      -6.0098      1.00000
    264      -5.9893      1.00000
    265      -5.9352      1.00000
    266      -5.9073      1.00000
    267      -5.8962      1.00000
    268      -5.8691      1.00000
    269      -5.8555      1.00000
    270      -5.8226      1.00000
    271      -5.8006      1.00000
    272      -5.7752      1.00000
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    275      -5.6944      1.00000
    276      -5.6386      1.00000
    277      -5.6077      1.00000
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    279      -5.5860      1.00000
    280      -5.5663      1.00000
    281      -5.5330      1.00000
    282      -5.5153      1.00000
    283      -5.5017      1.00000
    284      -5.4654      1.00000
    285      -5.4344      1.00000
    286      -5.3926      1.00000
    287      -5.3767      1.00000
    288      -5.3670      1.00000
    289      -5.3660      1.00000
    290      -5.3276      1.00000
    291      -5.3101      1.00000
    292      -5.2887      1.00000
    293      -5.2614      1.00000
    294      -5.2507      1.00000
    295      -5.2401      1.00000
    296      -5.1906      1.00000
    297      -5.1100      1.00000
    298      -5.0399      1.00000
    299      -5.0329      1.00000
    300      -4.9983      1.00000
    301      -4.9586      1.00000
    302      -4.8639      1.00000
    303      -4.8074      1.00000
    304      -4.7587      1.00000
    305      -4.7477      1.00000
    306      -4.7024      1.00000
    307      -4.6649      1.00000
    308      -4.5847      1.00000
    309      -4.5603      1.00000
    310      -4.5192      1.00000
    311      -4.5069      1.00000
    312      -4.4579      1.00000
    313      -4.4398      1.00000
    314      -4.4258      1.00000
    315      -4.3850      1.00000
    316      -4.3722      1.00000
    317      -4.3664      1.00000
    318      -4.3584      1.00000
    319      -4.3081      1.00000
    320      -4.2574      1.00000
    321      -4.2116      1.00000
    322      -4.1923      1.00000
    323      -4.1504      1.00000
    324      -4.1283      1.00000
    325      -4.0912      1.00000
    326      -4.0663      1.00000
    327      -4.0508      1.00000
    328      -3.9895      1.00000
    329      -3.9626      1.00000
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    411       6.0390      0.00000
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    520       9.8034      0.00000
 Fermi energy:         0.4871845269

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1200      1.00000
      2    -141.0421      1.00000
      3    -140.8717      1.00000
      4    -138.0081      1.00000
      5    -137.7639      1.00000
      6    -137.3273      1.00000
      7    -136.5579      1.00000
      8    -136.3263      1.00000
      9    -114.4320      1.00000
     10    -107.1149      1.00000
     11    -106.5855      1.00000
     12    -106.4654      1.00000
     13    -106.3639      1.00000
     14    -106.3434      1.00000
     15    -106.3061      1.00000
     16    -106.2439      1.00000
     17    -106.0626      1.00000
     18    -105.9791      1.00000
     19    -105.6849      1.00000
     20    -105.6785      1.00000
     21    -104.7703      1.00000
     22    -104.7567      1.00000
     23    -104.7134      1.00000
     24     -95.3653      1.00000
     25     -95.3375      1.00000
     26     -95.3201      1.00000
     27     -95.2794      1.00000
     28     -95.2663      1.00000
     29     -95.2373      1.00000
     30     -95.1209      1.00000
     31     -95.0841      1.00000
     32     -95.0710      1.00000
     33     -92.3009      1.00000
     34     -92.1922      1.00000
     35     -92.1773      1.00000
     36     -92.0592      1.00000
     37     -91.9449      1.00000
     38     -91.9285      1.00000
     39     -91.5753      1.00000
     40     -91.5346      1.00000
     41     -91.5171      1.00000
     42     -90.7999      1.00000
     43     -90.7736      1.00000
     44     -90.7437      1.00000
     45     -90.5537      1.00000
     46     -90.5388      1.00000
     47     -90.5288      1.00000
     48     -70.3572      1.00000
     49     -70.3318      1.00000
     50     -70.2651      1.00000
     51     -66.8812      1.00000
     52     -66.8380      1.00000
     53     -66.8086      1.00000
     54     -66.3383      1.00000
     55     -66.3236      1.00000
     56     -66.2804      1.00000
     57     -66.2273      1.00000
     58     -66.1981      1.00000
     59     -66.1570      1.00000
     60     -66.1151      1.00000
     61     -66.1105      1.00000
     62     -66.1071      1.00000
     63     -66.0897      1.00000
     64     -66.0807      1.00000
     65     -66.0477      1.00000
     66     -66.0342      1.00000
     67     -66.0205      1.00000
     68     -65.9942      1.00000
     69     -65.9850      1.00000
     70     -65.9847      1.00000
     71     -65.9378      1.00000
     72     -65.8411      1.00000
     73     -65.7899      1.00000
     74     -65.7442      1.00000
     75     -65.7420      1.00000
     76     -65.7217      1.00000
     77     -65.6537      1.00000
     78     -65.4453      1.00000
     79     -65.4342      1.00000
     80     -65.4160      1.00000
     81     -65.4155      1.00000
     82     -65.3886      1.00000
     83     -65.3601      1.00000
     84     -64.5477      1.00000
     85     -64.5321      1.00000
     86     -64.5026      1.00000
     87     -64.4821      1.00000
     88     -64.4762      1.00000
     89     -64.4466      1.00000
     90     -64.4416      1.00000
     91     -64.4384      1.00000
     92     -64.4022      1.00000
     93     -26.5308      1.00000
     94     -25.9290      1.00000
     95     -25.7032      1.00000
     96     -25.2350      1.00000
     97     -25.1523      1.00000
     98     -25.0339      1.00000
     99     -24.9797      1.00000
    100     -24.8722      1.00000
    101     -24.8041      1.00000
    102     -24.7189      1.00000
    103     -24.5971      1.00000
    104     -24.4323      1.00000
    105     -24.3684      1.00000
    106     -24.2186      1.00000
    107     -23.8160      1.00000
    108     -23.7749      1.00000
    109     -23.7239      1.00000
    110     -23.3748      1.00000
    111     -23.2370      1.00000
    112     -23.1990      1.00000
    113     -23.1921      1.00000
    114     -23.1169      1.00000
    115     -23.0362      1.00000
    116     -23.0235      1.00000
    117     -22.9954      1.00000
    118     -22.9878      1.00000
    119     -22.8480      1.00000
    120     -22.8210      1.00000
    121     -22.7116      1.00000
    122     -22.6563      1.00000
    123     -22.5131      1.00000
    124     -22.3945      1.00000
    125     -22.3230      1.00000
    126     -22.3183      1.00000
    127     -22.2452      1.00000
    128     -22.2363      1.00000
    129     -22.1736      1.00000
    130     -22.1624      1.00000
    131     -22.1374      1.00000
    132     -22.1218      1.00000
    133     -22.0741      1.00000
    134     -22.0362      1.00000
    135     -22.0091      1.00000
    136     -21.9611      1.00000
    137     -21.9455      1.00000
    138     -21.8958      1.00000
    139     -21.7832      1.00000
    140     -21.7302      1.00000
    141     -21.4855      1.00000
    142     -21.3253      1.00000
    143     -21.1610      1.00000
    144     -21.0682      1.00000
    145     -20.8686      1.00000
    146     -20.8159      1.00000
    147     -20.7676      1.00000
    148     -20.6869      1.00000
    149     -20.6670      1.00000
    150     -20.3633      1.00000
    151     -20.0781      1.00000
    152     -20.0363      1.00000
    153     -19.9488      1.00000
    154     -19.9059      1.00000
    155     -19.8035      1.00000
    156     -19.7054      1.00000
    157     -19.5462      1.00000
    158     -19.2962      1.00000
    159     -19.2860      1.00000
    160     -19.0105      1.00000
    161     -18.9836      1.00000
    162     -18.8430      1.00000
    163     -18.7530      1.00000
    164     -18.5153      1.00000
    165     -15.0367      1.00000
    166     -14.3995      1.00000
    167     -14.0068      1.00000
    168     -13.8033      1.00000
    169     -13.3497      1.00000
    170     -12.8416      1.00000
    171     -12.7903      1.00000
    172     -12.6286      1.00000
    173     -12.4864      1.00000
    174     -12.4067      1.00000
    175     -12.1154      1.00000
    176     -11.9421      1.00000
    177     -11.5810      1.00000
    178     -11.4977      1.00000
    179     -11.3506      1.00000
    180     -11.2909      1.00000
    181     -10.9570      1.00000
    182     -10.8372      1.00000
    183     -10.6867      1.00000
    184     -10.6327      1.00000
    185     -10.5312      1.00000
    186     -10.4442      1.00000
    187     -10.4293      1.00000
    188     -10.3071      1.00000
    189     -10.1712      1.00000
    190     -10.1175      1.00000
    191      -9.9959      1.00000
    192      -9.8898      1.00000
    193      -9.8107      1.00000
    194      -9.7384      1.00000
    195      -9.6182      1.00000
    196      -9.5783      1.00000
    197      -9.4303      1.00000
    198      -9.3253      1.00000
    199      -9.2900      1.00000
    200      -9.1719      1.00000
    201      -9.1226      1.00000
    202      -9.0485      1.00000
    203      -8.9871      1.00000
    204      -8.9401      1.00000
    205      -8.9061      1.00000
    206      -8.8855      1.00000
    207      -8.8290      1.00000
    208      -8.7747      1.00000
    209      -8.7651      1.00000
    210      -8.6603      1.00000
    211      -8.6325      1.00000
    212      -8.5871      1.00000
    213      -8.5049      1.00000
    214      -8.4689      1.00000
    215      -8.4551      1.00000
    216      -8.2521      1.00000
    217      -8.1948      1.00000
    218      -8.0429      1.00000
    219      -7.9693      1.00000
    220      -7.9500      1.00000
    221      -7.8779      1.00000
    222      -7.8440      1.00000
    223      -7.7474      1.00000
    224      -7.6791      1.00000
    225      -7.6205      1.00000
    226      -7.5905      1.00000
    227      -7.5700      1.00000
    228      -7.5261      1.00000
    229      -7.4887      1.00000
    230      -7.4346      1.00000
    231      -7.3921      1.00000
    232      -7.3684      1.00000
    233      -7.3467      1.00000
    234      -7.2760      1.00000
    235      -7.1143      1.00000
    236      -6.9753      1.00000
    237      -6.9109      1.00000
    238      -6.8573      1.00000
    239      -6.8049      1.00000
    240      -6.7649      1.00000
    241      -6.7217      1.00000
    242      -6.6819      1.00000
    243      -6.6677      1.00000
    244      -6.6036      1.00000
    245      -6.5914      1.00000
    246      -6.5278      1.00000
    247      -6.5171      1.00000
    248      -6.4433      1.00000
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    250      -6.3614      1.00000
    251      -6.3559      1.00000
    252      -6.3139      1.00000
    253      -6.2687      1.00000
    254      -6.2402      1.00000
    255      -6.2056      1.00000
    256      -6.1902      1.00000
    257      -6.1640      1.00000
    258      -6.1087      1.00000
    259      -6.0982      1.00000
    260      -6.0807      1.00000
    261      -6.0442      1.00000
    262      -6.0186      1.00000
    263      -6.0076      1.00000
    264      -5.9843      1.00000
    265      -5.9310      1.00000
    266      -5.9017      1.00000
    267      -5.8840      1.00000
    268      -5.8562      1.00000
    269      -5.8521      1.00000
    270      -5.8213      1.00000
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    272      -5.7689      1.00000
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    274      -5.7203      1.00000
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    276      -5.6333      1.00000
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    290      -5.3199      1.00000
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    300      -4.9974      1.00000
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    399       5.3719      0.00000
    400       5.4108      0.00000
    401       5.4778      0.00000
    402       5.5504      0.00000
    403       5.5753      0.00000
    404       5.6605      0.00000
    405       5.6766      0.00000
    406       5.7067      0.00000
    407       5.7658      0.00000
    408       5.8528      0.00000
    409       5.9243      0.00000
    410       5.9617      0.00000
    411       6.0464      0.00000
    412       6.0756      0.00000
    413       6.1280      0.00000
    414       6.1341      0.00000
    415       6.1480      0.00000
    416       6.1861      0.00000
    417       6.2044      0.00000
    418       6.2992      0.00000
    419       6.3806      0.00000
    420       6.4206      0.00000
    421       6.4463      0.00000
    422       6.4905      0.00000
    423       6.5428      0.00000
    424       6.5717      0.00000
    425       6.5802      0.00000
    426       6.6648      0.00000
    427       6.7607      0.00000
    428       6.8137      0.00000
    429       6.8710      0.00000
    430       6.9104      0.00000
    431       6.9155      0.00000
    432       6.9658      0.00000
    433       6.9794      0.00000
    434       7.0295      0.00000
    435       7.0590      0.00000
    436       7.1154      0.00000
    437       7.1215      0.00000
    438       7.1356      0.00000
    439       7.2003      0.00000
    440       7.2453      0.00000
    441       7.2806      0.00000
    442       7.2987      0.00000
    443       7.3239      0.00000
    444       7.3790      0.00000
    445       7.4159      0.00000
    446       7.4343      0.00000
    447       7.4673      0.00000
    448       7.4892      0.00000
    449       7.5062      0.00000
    450       7.5514      0.00000
    451       7.5567      0.00000
    452       7.6023      0.00000
    453       7.6071      0.00000
    454       7.6465      0.00000
    455       7.6699      0.00000
    456       7.7099      0.00000
    457       7.7370      0.00000
    458       7.7602      0.00000
    459       7.8008      0.00000
    460       7.8098      0.00000
    461       7.8473      0.00000
    462       7.8563      0.00000
    463       7.8868      0.00000
    464       7.9365      0.00000
    465       7.9414      0.00000
    466       7.9796      0.00000
    467       8.0076      0.00000
    468       8.0609      0.00000
    469       8.0842      0.00000
    470       8.0988      0.00000
    471       8.1155      0.00000
    472       8.1575      0.00000
    473       8.1948      0.00000
    474       8.2016      0.00000
    475       8.2092      0.00000
    476       8.2489      0.00000
    477       8.2738      0.00000
    478       8.3315      0.00000
    479       8.3463      0.00000
    480       8.3911      0.00000
    481       8.4254      0.00000
    482       8.4663      0.00000
    483       8.4826      0.00000
    484       8.5020      0.00000
    485       8.5463      0.00000
    486       8.5600      0.00000
    487       8.6666      0.00000
    488       8.6739      0.00000
    489       8.6966      0.00000
    490       8.7187      0.00000
    491       8.7884      0.00000
    492       8.8011      0.00000
    493       8.8129      0.00000
    494       8.8591      0.00000
    495       8.8975      0.00000
    496       8.9119      0.00000
    497       8.9770      0.00000
    498       8.9994      0.00000
    499       9.0237      0.00000
    500       9.0646      0.00000
    501       9.0973      0.00000
    502       9.1310      0.00000
    503       9.1781      0.00000
    504       9.1841      0.00000
    505       9.2190      0.00000
    506       9.2540      0.00000
    507       9.3005      0.00000
    508       9.3362      0.00000
    509       9.3862      0.00000
    510       9.4236      0.00000
    511       9.4392      0.00000
    512       9.5039      0.00000
    513       9.5098      0.00000
    514       9.5767      0.00000
    515       9.5991      0.00000
    516       9.6412      0.00000
    517       9.6697      0.00000
    518       9.6902      0.00000
    519       9.7505      0.00000
    520       9.8145      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
-79.891  16.175 -16.366   0.023   0.041  -0.051   0.019   0.036
 16.175   3.725  -6.568   0.001   0.002  -0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.023   0.001   0.000 -73.656  -0.005  -0.029 -64.211  -0.002
  0.041   0.002   0.000  -0.005 -73.592   0.003  -0.002 -64.156
 -0.051  -0.000  -0.002  -0.029   0.003 -73.630  -0.027  -0.002
  0.019   0.002   0.003 -64.211  -0.002  -0.027 -56.032  -0.000
  0.036   0.004   0.004  -0.002 -64.156  -0.002  -0.000 -55.984
 -0.044  -0.002  -0.004  -0.027  -0.002 -64.187  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.019   0.003   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.344   0.029  -0.023   4.811
  0.002   0.020  -0.040   0.003   0.029   8.318   0.010   0.036
 -0.036  -0.004  -0.014  -0.034   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.010   0.004   0.024   0.011
  0.032  -0.005   0.007  -0.010   0.031   0.023  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.035  -0.013  -0.001
  0.003  -0.003   0.069   0.017  -0.011   0.005   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.001
 -0.028   0.004  -0.002   0.006  -0.017  -0.015   0.004  -0.012
 -0.043   0.002   0.104  -0.011   0.007   0.005  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.010   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.004  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.004   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.035   0.064  -0.074   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.035  -0.004   0.027 -73.563  -0.004  -0.013 -64.139   0.002
  0.064  -0.009   0.043  -0.004 -73.527   0.006   0.002 -64.103
 -0.074   0.011  -0.048  -0.013   0.006 -73.556  -0.017  -0.005
  0.031  -0.004   0.015 -64.139   0.002  -0.017 -55.974   0.005
  0.057  -0.008   0.026   0.002 -64.103  -0.005   0.005 -55.939
 -0.066   0.011  -0.027  -0.017  -0.005 -64.125  -0.020  -0.011
  0.024  -0.003  -0.026   8.382  -0.054   0.059   4.858  -0.060
  0.042  -0.005  -0.031  -0.054   8.337   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.305   0.066   0.109
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.017
  0.020   0.003  -0.007  -0.008   0.035   0.020  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.020  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.034   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.019   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.037   0.006   0.038
  0.027  -0.010  -0.049   0.006  -0.006   0.035   0.008  -0.004
  0.089   0.044  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.041   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.055
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.013
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.006  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.031
  0.004  -0.009  -0.002   0.042   0.069  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.059
 -0.004   0.005   0.001  -0.018  -0.041   0.046  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.210  -0.000   0.030   0.058   0.001  -0.033  -0.063  -0.000   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.339   0.329  -0.408  -0.376  -0.353   0.438   0.012   0.009  -0.011  -0.042   0.047  -0.024  -0.012
  0.001   0.058  -0.002   0.329   2.623  -0.577  -0.353  -0.679   0.618   0.009   0.020  -0.016  -0.002   0.027   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.577   2.834   0.438   0.618  -0.906  -0.011  -0.016   0.026   0.060  -0.016   0.043   0.082
 -0.001  -0.033   0.001  -0.376  -0.353   0.438   0.419   0.378  -0.469  -0.011  -0.010   0.012   0.045  -0.052   0.026   0.013
 -0.001  -0.063   0.002  -0.353  -0.679   0.618   0.378   0.743  -0.661  -0.010  -0.020   0.017   0.003  -0.030  -0.058   0.049
  0.002  -0.000  -0.003   0.438   0.618  -0.906  -0.469  -0.661   0.987   0.012   0.017  -0.026  -0.066   0.018  -0.046  -0.090
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.045   0.003  -0.066  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.047   0.027  -0.016  -0.052  -0.030   0.018   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.058  -0.046  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.082   0.013   0.049  -0.090  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.109   0.000  -0.003   0.007  -0.059   0.002  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.038
  0.001  -0.024  -0.000   0.027   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.004  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.007   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.493  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.111   0.084   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.179  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.087   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.179  -0.262   0.316   0.198   0.289  -0.345  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.136
 -0.001  -0.279   0.001  -0.137  -0.176   0.198   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.198   0.289  -0.345  -0.219  -0.319   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.111   0.001  -0.087  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.009   0.033
  0.000   0.084  -0.001   0.076   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.009   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.136   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.034  -0.092   0.014  -0.037   0.100  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.017
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.001   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -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      0.3836: real time      0.3845
    STRESS:  cpu time      3.0519: real time      3.0591
    FORCOR:  cpu time      0.4772: real time      0.4783
    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   999.81858   999.81858   999.81858
  Ewald    2325.84313   -82.53570 -5445.94366  -152.56641   577.77484 -1667.00987
  Hartree 25114.97107 23022.11530 18295.58936  -206.39285   546.48026 -1618.46475
  E(xc)   -4579.29674 -4579.34567 -4578.23807    -0.55453     0.34651    -0.32901
  Local  -42831.74537-38333.64698-28243.25213   360.67880 -1124.83559  3281.67445
  n-local   444.21054   431.39601   421.10683     8.57177    -5.31323     3.74522
  augment  3755.64717  3756.47634  3758.24230    -0.72997    -0.43496     1.25348
  Kinetic 14770.40236 14786.01284 14792.65647    -8.88637     5.85396    -0.85197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14926     0.29071    -0.02032     0.12044    -0.12821     0.01755
  in kB      -0.10445     0.20344    -0.01422     0.08428    -0.08973     0.01228
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.45
      direct lattice vectors                 reciprocal lattice vectors
    13.685369450  0.207663717  0.077289708     0.072447218  0.041121151 -0.000081650
    -6.662938638 11.738524021 -0.119398907    -0.001285536  0.084466789  0.000677366
     0.079560372 -0.112110653 14.131070955    -0.000407111  0.000488781  0.070772215

  length of vectors
    13.687163142 13.498220386 14.131739631     0.083303992  0.084479286  0.070775073


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.233E+03 0.115E+03   0.309E+03 -.235E+03 -.117E+03   -.133E+01 0.202E+01 0.288E+01
   -.113E+02 0.402E+03 0.304E+03   0.442E+01 -.402E+03 -.303E+03   0.688E+01 -.387E+00 -.111E+01
   -.624E+02 -.240E+03 -.182E+03   0.618E+02 0.252E+03 0.184E+03   0.568E+00 -.116E+02 -.201E+01
   -.319E+03 -.154E+03 0.245E+03   0.321E+03 0.158E+03 -.244E+03   -.203E+01 -.375E+01 -.805E+00
   0.170E+03 0.217E+03 -.174E+03   -.166E+03 -.219E+03 0.171E+03   -.355E+01 0.139E+01 0.364E+01
   0.930E+02 -.570E+03 -.344E+03   -.954E+02 0.575E+03 0.346E+03   0.244E+01 -.467E+01 -.204E+01
   -.253E+03 -.135E+03 0.207E+03   0.256E+03 0.136E+03 -.209E+03   -.217E+01 -.179E+01 0.164E+01
   0.596E+01 0.335E+03 0.282E+03   -.161E+02 -.327E+03 -.273E+03   0.101E+02 -.812E+01 -.900E+01
   0.549E+02 0.303E+03 0.184E+03   -.544E+02 -.301E+03 -.182E+03   -.594E+00 -.145E+01 -.219E+01
   -.139E+03 -.234E+03 0.142E+03   0.137E+03 0.228E+03 -.144E+03   0.184E+01 0.639E+01 0.145E+01
   0.282E+02 0.285E+03 0.135E+03   -.162E+02 -.287E+03 -.136E+03   -.120E+02 0.208E+01 0.168E+01
   -.201E+03 -.418E+02 -.251E+03   0.209E+03 0.350E+02 0.249E+03   -.788E+01 0.682E+01 0.207E+01
   0.542E+00 -.286E+03 -.158E+03   -.578E+01 0.282E+03 0.158E+03   0.525E+01 0.396E+01 -.263E+00
   0.215E+03 -.520E+02 0.273E+03   -.216E+03 0.541E+02 -.265E+03   0.118E+01 -.209E+01 -.834E+01
   -.231E+03 -.135E+03 0.171E+03   0.230E+03 0.135E+03 -.178E+03   0.129E+01 -.155E+00 0.687E+01
   0.280E+02 0.248E+03 0.240E+03   -.240E+02 -.254E+03 -.242E+03   -.399E+01 0.533E+01 0.183E+01
   -.312E+03 0.258E+03 -.243E+03   0.312E+03 -.260E+03 0.249E+03   -.262E+00 0.217E+01 -.574E+01
   -.272E+03 0.829E+02 -.227E+03   0.272E+03 -.870E+02 0.219E+03   0.189E+00 0.408E+01 0.773E+01
   0.374E+03 -.255E+03 0.382E+03   -.373E+03 0.259E+03 -.372E+03   -.133E+01 -.347E+01 -.107E+02
   0.341E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.275E+01 0.745E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.902E+01 -.769E+00 -.203E+01
   0.437E+03 0.210E+03 -.251E+03   -.443E+03 -.204E+03 0.257E+03   0.596E+01 -.624E+01 -.580E+01
   0.888E+02 -.274E+03 -.305E+03   -.879E+02 0.271E+03 0.293E+03   -.922E+00 0.273E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.155E+03 -.141E+03 0.116E+03   0.148E+01 -.103E+01 -.568E+01
   0.976E+02 0.474E+02 -.926E+02   -.948E+02 -.518E+02 0.894E+02   -.285E+01 0.456E+01 0.327E+01
   -.545E+02 -.120E+03 -.779E+02   0.589E+02 0.122E+03 0.744E+02   -.458E+01 -.169E+01 0.363E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.394E+01 -.297E+01 -.319E+01
   0.846E+02 -.793E+02 0.980E+02   -.851E+02 0.794E+02 -.104E+03   0.522E+00 -.864E-01 0.647E+01
   -.159E+03 0.816E+02 -.135E+03   0.160E+03 -.809E+02 0.140E+03   -.454E+00 -.719E+00 -.626E+01
   -.714E+02 0.133E+03 -.106E+03   0.674E+02 -.132E+03 0.101E+03   0.420E+01 -.123E+01 0.570E+01
   -.671E+02 0.789E+02 -.116E+03   0.663E+02 -.795E+02 0.115E+03   0.845E+00 0.691E+00 0.126E+01
   0.402E+01 0.179E+03 0.110E+03   -.340E+01 -.180E+03 -.105E+03   -.681E+00 0.640E+00 -.530E+01
   -.148E+03 -.118E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.281E+01 -.474E+01 -.156E+01
   -.129E+03 -.440E+02 0.808E+02   0.130E+03 0.416E+02 -.803E+02   -.102E+01 0.250E+01 -.518E+00
   0.141E+03 0.125E+02 -.998E+02   -.135E+03 -.177E+02 0.982E+02   -.604E+01 0.540E+01 0.171E+01
   0.490E+02 -.857E+02 0.887E+02   -.471E+02 0.854E+02 -.949E+02   -.207E+01 0.244E+00 0.657E+01
   0.816E+02 0.998E+02 -.600E+02   -.799E+02 -.952E+02 0.622E+02   -.181E+01 -.480E+01 -.223E+01
   -.147E+03 0.227E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.164E+01 -.248E+01
   0.723E+02 0.474E+02 -.378E+03   -.651E+02 -.575E+02 0.386E+03   -.714E+01 0.101E+02 -.801E+01
   0.739E+02 0.123E+02 -.345E+03   -.547E+02 -.292E+00 0.366E+03   -.193E+02 -.121E+02 -.216E+02
   0.380E+01 -.185E+03 0.420E+03   0.110E+02 0.189E+03 -.445E+03   -.148E+02 -.383E+01 0.249E+02
   0.111E+03 0.955E+02 0.361E+03   -.113E+03 -.800E+02 -.386E+03   0.241E+01 -.156E+02 0.251E+02
   0.408E+02 -.136E+03 -.294E+03   -.171E+02 0.147E+03 0.315E+03   -.237E+02 -.116E+02 -.212E+02
   -.936E+02 -.117E+03 0.272E+03   0.114E+03 0.980E+02 -.289E+03   -.208E+02 0.194E+02 0.171E+02
   0.807E+02 -.160E+03 -.189E+03   -.512E+02 0.178E+03 0.193E+03   -.295E+02 -.181E+02 -.479E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.180E+03   0.202E+02 -.177E+02 0.266E+01
   0.197E+03 -.188E+03 0.129E+03   -.212E+03 0.209E+03 -.128E+03   0.146E+02 -.216E+02 -.978E+00
   -.209E+03 -.500E+02 -.281E+03   0.215E+03 0.380E+02 0.304E+03   -.580E+01 0.121E+02 -.229E+02
   -.650E+02 -.118E+03 0.301E+03   0.862E+02 0.103E+03 -.322E+03   -.212E+02 0.147E+02 0.213E+02
   -.553E+02 0.513E+02 -.364E+03   0.371E+02 -.330E+02 0.383E+03   0.182E+02 -.184E+02 -.192E+02
   -.638E+02 0.204E+01 0.358E+03   0.396E+02 -.115E+02 -.377E+03   0.242E+02 0.952E+01 0.188E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.115E+02 -.291E+02
   -.928E+02 0.577E+02 0.146E+03   0.723E+02 -.625E+02 -.151E+03   0.206E+02 0.485E+01 0.464E+01
   0.955E+02 0.117E+03 -.330E+03   -.113E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.114E+03 0.160E+03 0.432E+03   -.118E+03 -.169E+03 -.456E+03   0.397E+01 0.874E+01 0.245E+02
   -.147E+03 -.632E+02 -.239E+03   0.144E+03 0.611E+02 0.261E+03   0.282E+01 0.216E+01 -.222E+02
   -.213E+02 -.214E+03 -.169E+03   0.151E+02 0.217E+03 0.181E+03   0.628E+01 -.260E+01 -.122E+02
   0.354E+03 0.122E+03 0.149E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.292E+02 0.252E+01
   -.711E+02 0.497E+03 0.722E+02   0.894E+02 -.524E+03 -.684E+02   -.183E+02 0.270E+02 -.381E+01
   -.363E+03 -.266E+03 0.749E+02   0.370E+03 0.294E+03 -.680E+02   -.679E+01 -.278E+02 -.698E+01
   0.367E+03 -.195E+02 0.992E+02   -.393E+03 -.209E+01 -.948E+02   0.264E+02 0.217E+02 -.443E+01
   -.187E+03 0.348E+03 0.204E+02   0.220E+03 -.365E+03 -.133E+02   -.331E+02 0.165E+02 -.711E+01
   0.381E+03 -.124E+03 -.923E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.245E+02
   -.689E+02 0.384E+03 -.785E+02   0.910E+02 -.403E+03 0.959E+02   -.221E+02 0.191E+02 -.175E+02
   0.131E+03 -.393E+03 0.759E+02   -.155E+03 0.406E+03 -.968E+02   0.246E+02 -.135E+02 0.209E+02
   -.402E+03 0.110E+03 -.608E+01   0.429E+03 -.982E+02 -.813E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.745E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.127E+02 0.234E+01
   0.649E+02 -.396E+03 0.255E+02   -.919E+02 0.414E+03 -.403E+02   0.271E+02 -.184E+02 0.149E+02
   -.341E+03 -.296E+03 -.239E+03   0.356E+03 0.314E+03 0.255E+03   -.152E+02 -.179E+02 -.159E+02
   -.399E+03 0.608E+01 -.236E+02   0.427E+03 0.120E+02 0.130E+02   -.291E+02 -.182E+02 0.106E+02
   0.302E+03 0.321E+03 -.224E+02   -.309E+03 -.351E+03 0.126E+02   0.790E+01 0.301E+02 0.984E+01
   0.140E+03 0.181E+03 0.116E+03   -.141E+03 -.184E+03 -.125E+03   0.108E+01 0.268E+01 0.895E+01
   0.561E+02 0.203E+03 0.145E+03   -.785E+02 -.196E+03 -.141E+03   0.225E+02 -.761E+01 -.325E+01
   -.106E+03 -.261E+03 -.245E+03   0.115E+03 0.270E+03 0.253E+03   -.961E+01 -.971E+01 -.796E+01
   -.858E+02 -.424E+03 -.444E+03   0.900E+02 0.438E+03 0.463E+03   -.425E+01 -.137E+02 -.194E+02
   0.288E+03 0.244E+03 -.348E+03   -.316E+03 -.229E+03 0.368E+03   0.277E+02 -.153E+02 -.206E+02
   -.140E+03 0.246E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.744E+01 0.283E+02
   -.128E+03 -.259E+03 0.436E+03   0.136E+03 0.256E+03 -.465E+03   -.812E+01 0.225E+01 0.293E+02
   0.393E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.682E+01 0.469E+00 -.305E+02
   0.720E+02 0.403E+03 0.279E+03   -.733E+02 -.423E+03 -.292E+03   0.134E+01 0.199E+02 0.122E+02
   0.171E+03 0.101E+03 -.287E+03   -.187E+03 -.111E+03 0.319E+03   0.153E+02 0.968E+01 -.320E+02
   -.135E+03 -.139E+03 0.344E+03   0.152E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.245E+02
   -.339E+03 -.832E+02 0.438E+03   0.357E+03 0.838E+02 -.461E+03   -.181E+02 -.623E+00 0.240E+02
   0.222E+02 -.174E+03 -.369E+03   0.226E+01 0.180E+03 0.397E+03   -.245E+02 -.611E+01 -.281E+02
   0.950E+02 0.312E+03 0.426E+03   -.102E+03 -.327E+03 -.448E+03   0.750E+01 0.153E+02 0.224E+02
   0.227E+03 -.880E+02 0.403E+03   -.216E+03 0.110E+03 -.421E+03   -.107E+02 -.219E+02 0.180E+02
   -.213E+03 0.585E+02 -.391E+03   0.202E+03 -.776E+02 0.411E+03   0.113E+02 0.191E+02 -.198E+02
   0.237E+03 -.601E+02 0.286E+03   -.235E+03 0.864E+02 -.302E+03   -.168E+01 -.264E+02 0.160E+02
   0.528E+02 0.421E+02 0.315E+03   -.334E+02 -.230E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.853E+02 -.475E+02 -.344E+03   0.700E+02 0.288E+02 0.363E+03   0.153E+02 0.188E+02 -.191E+02
   -.213E+03 0.925E+02 -.290E+03   0.212E+03 -.119E+03 0.305E+03   0.120E+01 0.263E+02 -.153E+02
   0.341E+03 -.348E+03 0.131E+03   -.362E+03 0.364E+03 -.140E+03   0.213E+02 -.166E+02 0.848E+01
   0.259E+03 -.516E+03 0.916E+02   -.268E+03 0.535E+03 -.963E+02   0.820E+01 -.188E+02 0.474E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.112E+01 0.841E+01 0.572E+01
   -.402E+03 0.229E+02 -.185E+03   0.419E+03 -.244E+02 0.180E+03   -.169E+02 0.151E+01 0.512E+01
   0.123E+03 0.153E+03 -.702E+02   -.128E+03 -.149E+03 0.435E+02   0.481E+01 -.338E+01 0.268E+02
   0.285E+03 0.228E+03 -.102E+03   -.307E+03 -.242E+03 0.793E+02   0.212E+02 0.137E+02 0.224E+02
   -.307E+03 -.502E+02 -.709E+02   0.325E+03 0.570E+02 0.466E+02   -.178E+02 -.678E+01 0.244E+02
   -.319E+03 -.300E+02 -.364E+02   0.334E+03 0.428E+02 0.747E+01   -.150E+02 -.129E+02 0.290E+02
   0.124E+03 -.249E+03 -.451E+02   -.131E+03 0.259E+03 0.174E+02   0.670E+01 -.103E+02 0.277E+02
   0.446E+03 0.264E+02 0.769E+02   -.463E+03 -.352E+02 -.507E+02   0.165E+02 0.888E+01 -.263E+02
   -.177E+03 0.362E+03 0.404E+02   0.184E+03 -.375E+03 -.129E+02   -.691E+01 0.136E+02 -.276E+02
   0.240E+03 0.168E+02 0.197E+03   -.248E+03 -.199E+02 -.194E+03   0.852E+01 0.305E+01 -.305E+01
   0.283E+03 0.323E+02 0.204E+01   -.311E+03 -.436E+02 -.626E+01   0.281E+02 0.113E+02 0.423E+01
   -.288E+03 0.358E+03 -.107E+03   0.303E+03 -.376E+03 0.114E+03   -.152E+02 0.181E+02 -.783E+01
   -.179E+03 0.450E+03 -.569E+02   0.186E+03 -.473E+03 0.628E+02   -.731E+01 0.232E+02 -.585E+01
   -.267E+03 -.328E+03 0.915E+02   0.279E+03 0.334E+03 -.671E+02   -.118E+02 -.599E+01 -.245E+02
   -.273E+03 -.262E+03 0.845E+02   0.293E+03 0.276E+03 -.638E+02   -.201E+02 -.141E+02 -.208E+02
   0.398E+02 -.314E+02 -.103E+03   -.482E+02 0.216E+02 0.106E+03   0.842E+01 0.982E+01 -.342E+01
 -----------------------------------------------------------------------------------------------
   0.142E+00 -.426E+01 0.844E+01   0.109E-11 -.171E-11 -.909E-12   -.157E+00 0.468E+01 -.858E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04569      8.02835      9.61762         0.000896      0.023296     -0.009658
     -1.35980      5.19722      7.70119         0.003148      0.002230     -0.019157
     12.09849      2.88917      1.48113        -0.028935      0.004697      0.030952
      3.10318      7.83856      7.89155         0.004726     -0.018334      0.026392
      3.97503      3.98905      6.25376         0.001835      0.017275     -0.007678
     -1.27856     10.44161     10.87733         0.015561      0.049337      0.058615
      8.43632      6.71185      3.12498        -0.010894      0.031102      0.002528
      8.34580      1.50360      3.11707        -0.009875     -0.015460     -0.012433
      8.56596      9.10898     12.78526        -0.056726      0.021980      0.008665
     -3.77295     11.50865     12.67907         0.009992      0.019096      0.014333
      5.52517      8.87244     12.61868         0.001435     -0.001632      0.006475
      8.48721      9.30177      1.70472        -0.005135      0.018479      0.007023
      1.61423      2.84118      1.56138         0.011045     -0.001602     -0.007299
     -1.38747      2.58414     12.56669        -0.004140     -0.009290      0.013407
      9.83346      4.17806      3.24475         0.005489      0.022753      0.015534
      5.36796      1.38454      3.00945        -0.009282      0.008625     -0.002147
      1.62197      5.11749     10.94943        -0.004987      0.035037     -0.045933
      8.59805      1.29851      6.15868         0.009267      0.008741     -0.006817
     -1.33873     10.56979      7.75585         0.007507      0.002571     -0.018352
      5.45735      6.79954      3.14262         0.023999     -0.023591     -0.016697
      1.77286     10.60778     10.93634         0.030966      0.005955      0.017102
     -2.78093      7.78779     10.76883        -0.045383      0.030520      0.040929
      8.48035      6.54751      6.33536        -0.011681     -0.015172     -0.001858
     -1.46666      5.02787     10.85285         0.040469     -0.052339     -0.011640
      5.49967      1.43220      6.25927         0.027000      0.028022     -0.030013
      5.45852      6.66445      6.40140        -0.010278     -0.010170     -0.002706
     -2.88118      7.80187      7.58835        -0.012392     -0.057055     -0.023086
      3.83264      4.11728      3.09048        -0.025877      0.014166     -0.002304
      3.19300      7.80773     11.02656         0.005953      0.010922      0.024908
     10.09494      4.06488      6.39605         0.003342      0.004942      0.012257
      2.95037      0.11385      1.80654         0.009174      0.021797     -0.015011
      1.66056      5.17058      7.73437        -0.011998     -0.006319     -0.030642
      1.80479     10.52473      7.72858         0.023912      0.014312     -0.008047
      1.86178      2.63084     12.61970         0.017298     -0.050456     -0.000939
      5.26174      9.32099      1.55556         0.018185      0.024114     -0.001372
      4.21182     11.70905     12.36416        -0.052091     -0.046196      0.013176
     10.72885      0.27658      1.38618        -0.004367     -0.005755     -0.014815
     11.97098      1.13497      1.44050         0.024227     -0.001882     -0.005736
     -1.30959      8.75923     10.76055        -0.010994     -0.009570     -0.001301
     -0.05069      5.29720     11.34265        -0.022617      0.005926      0.003580
     -1.87560      6.62700      7.15963        -0.003974      0.012731      0.009123
      2.22484      6.55406      7.32950         0.000352      0.008729      0.005088
      6.93592      1.65755      6.71292        -0.016887     -0.009152     -0.002110
      5.00975     10.47085     12.07122        -0.002421     -0.003695     -0.012203
      6.69485      9.72101      1.69534        -0.015080      0.003982      0.017986
     -5.17857     10.52515     12.63742        -0.005009     -0.007526     -0.001355
      8.49244      3.07870      3.22615        -0.003322     -0.003095     -0.005130
      4.87329      5.24546      6.76547        -0.002051     -0.014197      0.004086
      4.72571      3.00128      2.59803         0.017470     -0.016346     -0.009284
      2.40160      9.03115     11.41084         0.004972     -0.025520     -0.007299
      0.36327     10.33399      7.32120         0.001637     -0.005651     -0.014296
      9.18374      5.08997      7.08094        -0.007284      0.009487      0.007004
      0.33779      2.52603     12.49734        -0.020611     -0.009444     -0.015741
      2.12801      1.33818      2.23522         0.012305     -0.016258     -0.000140
      6.96183      6.53620      2.44428        -0.002728     -0.005491      0.013817
     11.18089      3.29197      2.68012         0.003063      0.016522      0.001712
     -2.40571     10.90494     11.87066         0.018390     -0.037565     -0.027572
     -1.94461      3.66283     11.28873        -0.008264     -0.001719     -0.021359
     -2.17302      3.96723      7.04280         0.006702     -0.007252      0.018109
      4.55566      7.66501      7.17096         0.010832     -0.001474     -0.006026
      4.87095      0.18520      6.83540        -0.012913     -0.011316      0.003241
      4.56175      7.77571     11.64106        -0.003763     -0.010939      0.007596
      4.75830      8.32147      2.57871        -0.002608      0.001910      0.007733
      4.26273      0.13116      2.60378         0.022706     -0.000907     -0.011755
     -4.13194      7.64272      6.74748         0.000517      0.015043     -0.001668
      2.34204      3.77510     11.70787         0.002490     -0.008167     -0.001877
      2.40807      4.02467      2.60504         0.012420      0.011983      0.005570
      2.90062     11.76646     11.62042        -0.004764      0.009382      0.005918
      8.85857      8.25130      2.99683        -0.012177      0.016794     -0.004484
      2.47459     11.66424      6.99888        -0.026036     -0.034516      0.007417
      2.48161      4.13058      6.93796        -0.002741     -0.006378     -0.004594
     -4.08791      8.34482     11.61607         0.060032     -0.038389     -0.019575
      9.51195      0.84226      2.04566        -0.004217      0.027756     -0.001743
     -0.06160      2.98650      1.64815         0.005744     -0.001223     -0.013138
      0.18526     10.86201     11.39638        -0.046005     -0.036530     -0.005092
     -2.39901      6.12577     11.24909        -0.027012      0.027802      0.006306
      0.22154      5.04819      7.20631         0.011754      0.001386     -0.000520
      2.55470      9.20737      7.26854        -0.005821     -0.003902     -0.003439
      4.64281      2.64912      6.83716         0.003728     -0.013494      0.007536
      7.12223      8.49156     12.40337         0.015861      0.006859      0.022900
      4.36414     10.63466      1.92297        -0.008995      0.004481      0.009923
      2.51563      1.36458     12.13245        -0.008923      0.018486     -0.006970
      9.51034      5.68483      2.52511         0.017661      0.025420      0.000012
      6.83150      6.76479      7.00190         0.005839     -0.002008      0.001932
      6.95331      1.06485      2.47604         0.035378      0.036843      0.008700
     -2.18594      9.10326      7.25702         0.007409      0.018142     -0.008608
      2.45017      6.54984     11.38887        -0.025556     -0.022365     -0.003789
      4.36297      5.49134      2.78746         0.007245      0.010049     -0.003920
     11.68726      1.20200     12.25165         0.024793      0.034990     -0.018356
     -4.49552     10.62380      2.06211        -0.011800     -0.018778      0.021846
      9.60971      2.64984      6.65131        -0.003716     -0.009164      0.009562
     11.65993      3.21251     14.16347         0.017816     -0.022039     -0.002781
     -1.52324     10.98885      9.37503        -0.012902     -0.014478     -0.014465
     -1.38363      4.97422      9.27998        -0.001883      0.004816      0.017365
      3.42733      7.79326      9.45864         0.002421     -0.004452     -0.038503
      5.36191      1.50887      4.76905         0.001644     -0.011227      0.020916
      4.83596      8.93588      0.15218         0.010884      0.004183     -0.008275
      3.28772      0.21046      0.32955        -0.004586     -0.009466      0.029318
     10.34348      4.39083      4.96141         0.016277      0.009574     -0.029900
      5.31229      6.90985      4.93336         0.000169     -0.004464     -0.004411
     -3.18612      7.59057      9.04591        -0.013491     -0.003935     -0.002476
      1.78731      4.88506      9.19200        -0.001574     -0.007933      0.035333
      3.76252      3.99970      4.68088         0.007286     -0.000619      0.009777
      3.74638     11.61979     13.91104         0.013083      0.003802      0.006242
     -4.78198      8.55945      0.06636        -0.014422      0.004444     -0.006326
      8.65451      0.80326      4.53096         0.023455      0.019344      0.017767
      2.04404     10.65930      9.21011        -0.004385      0.011818     -0.023096
      2.25736      2.97912     14.05375        -0.008435      0.006234      0.013424
      8.21406      6.34136      4.70055        -0.003749     -0.022989      0.008784
 -----------------------------------------------------------------------------------
    total drift:                               -0.014946      0.420352     -0.137850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03414541 eV

  energy  without entropy=    -1004.03414541  energy(sigma->0) =    -1004.03414541
 
 d Force = 0.3424747E-03[-0.237E-03, 0.922E-03]  d Energy = 0.1050139E-03 0.237E-03
 d Force =-0.6634526E+00[-0.667E+00,-0.660E+00]  d Ewald  =-0.8023939E+00 0.139E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3269: real time      2.3357


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.14926      0.12092      0.01755
      0.12044      0.29071     -0.12817
      0.01799     -0.12821     -0.02032
  FORCES: max atom, RMS     0.078180    0.030740
  FORCE total and by dimension    0.320937    0.060032
  Stress total and by dimension    0.412101    0.290710


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0023: real time      0.0023
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      47034.59 KBytes
  max/ min on nodes  :       1797.43       1009.04

    ORTHCH:  cpu time      0.2113: real time      0.2118
    POTLOK:  cpu time      2.2800: real time      2.2854
    EDDIAG:  cpu time      0.5367: real time      0.5379
     LOOP+:  cpu time    363.3462: real time    364.2731


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    TRIAL :  cpu time      2.8346: real time      2.8413
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.8420: real time      2.8487

 eigenvalue-minimisations  :  2650
 total energy-change (2. order) : 0.1683039E-03  (-0.7420538E-02)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596673 magnetization       0.0667396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.31423540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84233405
  PAW double counting   =     84692.83955369   -92127.17254776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15464639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03397702 eV

  energy without entropy =    -1004.03397702  energy(sigma->0) =    -1004.03397702


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    TRIAL :  cpu time      3.4759: real time      3.4841
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4773: real time      3.4856

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.5449788E-03  (-0.5449766E-03)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596673 magnetization       0.0667396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.31423540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84233405
  PAW double counting   =     84692.83955369   -92127.17254776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15519137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03452200 eV

  energy without entropy =    -1004.03452200  energy(sigma->0) =    -1004.03452200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    TRIAL :  cpu time      3.5737: real time      3.5822
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5750: real time      3.5839

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2605843E-04  (-0.2606014E-04)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596673 magnetization       0.0667396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.31423540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84233405
  PAW double counting   =     84692.83955369   -92127.17254776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15521743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03454806 eV

  energy without entropy =    -1004.03454806  energy(sigma->0) =    -1004.03454806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.4299: real time      3.4380
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4311: real time      3.4395

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1814042E-05  (-0.1814787E-05)
 number of electron     770.9999900 magnetization       1.0000000
 augmentation part      164.1596673 magnetization       0.0667396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.31423540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84233405
  PAW double counting   =     84692.83955369   -92127.17254776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15521924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03454987 eV

  energy without entropy =    -1004.03454987  energy(sigma->0) =    -1004.03454987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      2.9558: real time      2.9628
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1565: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      3.1135: real time      3.1211

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.2959860E-06  (-0.2956746E-06)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1597177 magnetization       0.0666525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.31423540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84233405
  PAW double counting   =     84692.83955369   -92127.17254776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.15521954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03455017 eV

  energy without entropy =    -1004.03455017  energy(sigma->0) =    -1004.03455017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.7769: real time      1.7811
    TRIAL :  cpu time      2.0180: real time      2.0230
    CORREC:  cpu time      3.1690: real time      3.1768
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.5820: real time      7.6006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1066833E-03  (-0.2886840E-05)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592960 magnetization       0.0666443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66433.28912216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89170769
  PAW double counting   =     84691.68649563   -92125.99771527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.25137417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444348 eV

  energy without entropy =    -1004.03444348  energy(sigma->0) =    -1004.03444348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5022: real time      0.5034
    SETDIJ:  cpu time      1.7716: real time      1.7768
    TRIAL :  cpu time      1.9955: real time      2.0009
    CORREC:  cpu time      3.1535: real time      3.1620
    CHARGE:  cpu time      0.1584: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.5824: real time      7.6035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718865E-05  (-0.4443326E-05)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1591824 magnetization       0.0666366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66433.18976018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88743087
  PAW double counting   =     84691.63216448   -92125.90486029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.38498589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444620 eV

  energy without entropy =    -1004.03444620  energy(sigma->0) =    -1004.03444620


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.7668: real time      1.7713
    TRIAL :  cpu time      2.0177: real time      2.0233
    CORREC:  cpu time      3.1784: real time      3.1868
    CHARGE:  cpu time      0.1598: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.5841: real time      7.6043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4010217E-06  (-0.9508283E-06)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592620 magnetization       0.0666502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66433.04262212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87898063
  PAW double counting   =     84691.86477688   -92126.15093144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.51021536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444660 eV

  energy without entropy =    -1004.03444660  energy(sigma->0) =    -1004.03444660


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5234: real time      0.5248
    SETDIJ:  cpu time      1.7749: real time      1.7793
    TRIAL :  cpu time      1.9946: real time      2.0002
    CORREC:  cpu time      3.1553: real time      3.1641
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6075: real time      7.6284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3090681E-06  (-0.2921449E-05)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1586894 magnetization       0.0666908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66433.05945797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87931869
  PAW double counting   =     84691.93715320   -92126.24072735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.47629766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444629 eV

  energy without entropy =    -1004.03444629  energy(sigma->0) =    -1004.03444629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7747: real time      1.7793
    TRIAL :  cpu time      1.9997: real time      2.0056
    CORREC:  cpu time      3.2723: real time      3.2809
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.6663: real time      7.6872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2576708E-06  (-0.1512348E-05)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1587137 magnetization       0.0666559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.94830569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87339282
  PAW double counting   =     84692.08397453   -92126.37697295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.59210006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444655 eV

  energy without entropy =    -1004.03444655  energy(sigma->0) =    -1004.03444655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5205: real time      0.5220
    SETDIJ:  cpu time      1.7710: real time      1.7755
    TRIAL :  cpu time      1.9947: real time      2.0002
    CORREC:  cpu time      3.1722: real time      3.1806
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.6177: real time      7.6386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2709014E-05  (-0.5079958E-05)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1604749 magnetization       0.0665148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.90097079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87139452
  PAW double counting   =     84692.06787638   -92126.35548269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.64283148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444926 eV

  energy without entropy =    -1004.03444926  energy(sigma->0) =    -1004.03444926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4609
    SETDIJ:  cpu time      1.7731: real time      1.7775
    TRIAL :  cpu time      1.9957: real time      2.0013
    CORREC:  cpu time      3.1856: real time      3.1943
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.5755: real time      7.5962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1573615E-05  (-0.1900161E-04)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1595246 magnetization       0.0665964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.80543943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86557044
  PAW double counting   =     84692.33892705   -92126.74654655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.61252399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03444769 eV

  energy without entropy =    -1004.03444769  energy(sigma->0) =    -1004.03444769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5363: real time      0.5376
    SETDIJ:  cpu time      1.7845: real time      1.7891
    TRIAL :  cpu time      1.9944: real time      1.9999
    CORREC:  cpu time      3.1621: real time      3.1705
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.6389: real time      7.6594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1768820E-04  (-0.2775704E-05)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1593807 magnetization       0.0666570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.69459101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86121367
  PAW double counting   =     84692.21094766   -92126.54189390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.79570659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446538 eV

  energy without entropy =    -1004.03446538  energy(sigma->0) =    -1004.03446538


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5103: real time      0.5118
    SETDIJ:  cpu time      1.9138: real time      1.9187
    TRIAL :  cpu time      2.0049: real time      2.0105
    CORREC:  cpu time      3.1626: real time      3.1710
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.7518: real time      7.7728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6946502E-06  (-0.1912942E-06)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1593466 magnetization       0.0666723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.72005505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86222566
  PAW double counting   =     84692.23895898   -92126.56861311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.77254735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446607 eV

  energy without entropy =    -1004.03446607  energy(sigma->0) =    -1004.03446607


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5233: real time      0.5248
    SETDIJ:  cpu time      1.8029: real time      1.8074
    TRIAL :  cpu time      1.9930: real time      1.9984
    CORREC:  cpu time      3.2427: real time      3.2515
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.7312: real time      7.7519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6642367E-06  (-0.3716102E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1593201 magnetization       0.0666771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.73182267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86272019
  PAW double counting   =     84692.25090708   -92126.58142669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.76040812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446541 eV

  energy without entropy =    -1004.03446541  energy(sigma->0) =    -1004.03446541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.7884: real time      1.7929
    TRIAL :  cpu time      2.0034: real time      2.0090
    CORREC:  cpu time      3.1888: real time      3.1973
    CHARGE:  cpu time      0.1588: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5996: real time      7.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3458408E-06  (-0.2266059E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1593003 magnetization       0.0666803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.73445124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86284560
  PAW double counting   =     84692.25271482   -92126.58226174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75887730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446506 eV

  energy without entropy =    -1004.03446506  energy(sigma->0) =    -1004.03446506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.7706: real time      1.7751
    TRIAL :  cpu time      1.9925: real time      1.9979
    CORREC:  cpu time      3.1703: real time      3.1788
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5513: real time      7.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2635206E-06  (-0.1742649E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592848 magnetization       0.0666827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.73616299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86293063
  PAW double counting   =     84692.25359918   -92126.58230560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75809081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446480 eV

  energy without entropy =    -1004.03446480  energy(sigma->0) =    -1004.03446480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5118: real time      0.5132
    SETDIJ:  cpu time      1.8055: real time      1.8100
    TRIAL :  cpu time      2.0426: real time      2.0482
    CORREC:  cpu time      3.2594: real time      3.2709
    CHARGE:  cpu time      0.1623: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.7826: real time      7.8061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2179877E-06  (-0.1483819E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592723 magnetization       0.0666845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.73751304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86299944
  PAW double counting   =     84692.25410979   -92126.58209879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75752677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446458 eV

  energy without entropy =    -1004.03446458  energy(sigma->0) =    -1004.03446458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4812
    SETDIJ:  cpu time      1.7966: real time      1.8012
    TRIAL :  cpu time      1.9934: real time      1.9989
    CORREC:  cpu time      3.1857: real time      3.1942
    CHARGE:  cpu time      0.1586: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6155: real time      7.6359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1887092E-06  (-0.1336151E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592621 magnetization       0.0666861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.73868773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86306041
  PAW double counting   =     84692.25441476   -92126.58178131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75703531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446439 eV

  energy without entropy =    -1004.03446439  energy(sigma->0) =    -1004.03446439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.7747: real time      1.7793
    TRIAL :  cpu time      2.0000: real time      2.0056
    CORREC:  cpu time      3.2284: real time      3.2370
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6333: real time      7.6536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1681619E-06  (-0.1252202E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592537 magnetization       0.0666874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.73977018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86311733
  PAW double counting   =     84692.25458687   -92126.58140633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75655671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446422 eV

  energy without entropy =    -1004.03446422  energy(sigma->0) =    -1004.03446422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4602
    SETDIJ:  cpu time      1.7764: real time      1.7808
    TRIAL :  cpu time      1.9919: real time      1.9975
    CORREC:  cpu time      3.1949: real time      3.2036
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.5832: real time      7.6036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1524313E-06  (-0.1205954E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592468 magnetization       0.0666885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74080960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86317251
  PAW double counting   =     84692.25466294   -92126.58099501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75605971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446407 eV

  energy without entropy =    -1004.03446407  energy(sigma->0) =    -1004.03446407


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5055: real time      0.5067
    SETDIJ:  cpu time      1.8077: real time      1.8123
    TRIAL :  cpu time      2.0073: real time      2.0129
    CORREC:  cpu time      3.2310: real time      3.2395
    CHARGE:  cpu time      0.1599: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.7124: real time      7.7331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1395674E-06  (-0.1179564E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592412 magnetization       0.0666894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74183542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86322734
  PAW double counting   =     84692.25466636   -92126.58055911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75552789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446393 eV

  energy without entropy =    -1004.03446393  energy(sigma->0) =    -1004.03446393


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8195: real time      1.8241
    TRIAL :  cpu time      1.9941: real time      1.9996
    CORREC:  cpu time      3.1756: real time      3.1839
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6078: real time      7.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1285516E-06  (-0.1166396E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592367 magnetization       0.0666902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74286423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86328258
  PAW double counting   =     84692.25461103   -92126.58010654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75495145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446380 eV

  energy without entropy =    -1004.03446380  energy(sigma->0) =    -1004.03446380


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4660
    SETDIJ:  cpu time      1.8232: real time      1.8277
    TRIAL :  cpu time      2.0072: real time      2.0126
    CORREC:  cpu time      3.2525: real time      3.2612
    CHARGE:  cpu time      0.1582: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.7068: real time      7.7274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1193257E-06  (-0.1168730E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592333 magnetization       0.0666910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74390526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86333866
  PAW double counting   =     84692.25450905   -92126.57964314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75432779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446368 eV

  energy without entropy =    -1004.03446368  energy(sigma->0) =    -1004.03446368


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.7632: real time      1.7677
    TRIAL :  cpu time      1.9932: real time      1.9985
    CORREC:  cpu time      3.2657: real time      3.2742
    CHARGE:  cpu time      0.1611: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.6414: real time      7.6615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1127046E-06  (-0.1200040E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592307 magnetization       0.0666917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74497087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86339617
  PAW double counting   =     84692.25437019   -92126.57917216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75365170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446357 eV

  energy without entropy =    -1004.03446357  energy(sigma->0) =    -1004.03446357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.7600: real time      1.7645
    TRIAL :  cpu time      2.0306: real time      2.0361
    CORREC:  cpu time      3.2150: real time      3.2234
    CHARGE:  cpu time      0.1585: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.6269: real time      7.6471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1107255E-06  (-0.1269999E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592287 magnetization       0.0666924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74608988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86345650
  PAW double counting   =     84692.25420355   -92126.57869553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75290289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446346 eV

  energy without entropy =    -1004.03446346  energy(sigma->0) =    -1004.03446346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      1.7897: real time      1.7941
    TRIAL :  cpu time      1.9918: real time      1.9973
    CORREC:  cpu time      3.1968: real time      3.2054
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.5961: real time      7.6163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1170993E-06  (-0.1416437E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592265 magnetization       0.0666932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74729409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86352134
  PAW double counting   =     84692.25401867   -92126.57820387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75207018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446334 eV

  energy without entropy =    -1004.03446334  energy(sigma->0) =    -1004.03446334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4667
    SETDIJ:  cpu time      1.7596: real time      1.7641
    TRIAL :  cpu time      2.0244: real time      2.0298
    CORREC:  cpu time      3.2494: real time      3.2579
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.6589: real time      7.6790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1362205E-06  (-0.2031387E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592236 magnetization       0.0666944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.74865363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86359441
  PAW double counting   =     84692.25383107   -92126.57767273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.75112711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446321 eV

  energy without entropy =    -1004.03446321  energy(sigma->0) =    -1004.03446321


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4588
    SETDIJ:  cpu time      1.7543: real time      1.7588
    TRIAL :  cpu time      1.9916: real time      1.9970
    CORREC:  cpu time      3.4605: real time      3.4695
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.8243: real time      7.8451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1896115E-06  (-0.9828032E-07)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592101 magnetization       0.0667000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.75062143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86369990
  PAW double counting   =     84692.25360909   -92126.57695869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.74975668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446302 eV

  energy without entropy =    -1004.03446302  energy(sigma->0) =    -1004.03446302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.8029: real time      1.8076
    TRIAL :  cpu time      2.0077: real time      2.0132
    CORREC:  cpu time      3.2514: real time      3.2599
    EDDIAG:  cpu time      0.5307: real time      0.5320
    CHARGE:  cpu time      0.1568: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      8.2093: real time      8.2312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8905772E-07  (-0.2826007E-08)
 number of electron     770.9999898 magnetization       1.0000000
 augmentation part      164.1592097 magnetization       0.0667002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       999.79794974
  Ewald energy   TEWEN  =     -3202.14922654
  -Hartree energ DENC   =    -66432.76015458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86420878
  PAW double counting   =     84692.25302291   -92126.57401173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21721.74309328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03446310 eV

  energy without entropy =    -1004.03446310  energy(sigma->0) =    -1004.03446310


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8988


 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 -87.1303       2 -54.9149       3 -51.8403       4 -55.1607       5 -55.0864
       6 -51.3937       7 -50.6311       8 -52.0743       9 -50.3973      10-103.8916
      11-105.1586      12-103.9448      13-104.8623      14-105.4197      15-103.9337
      16-105.2410      17-106.2874      18-105.7624      19-105.6407      20-105.4813
      21-105.5229      22-104.8547      23-105.5398      24 -85.5231      25 -85.5327
      26 -86.2675      27 -85.4550      28 -85.3644      29 -85.6705      30 -85.2492
      31 -83.8293      32 -87.2021      33 -85.5740      34 -84.4404      35 -85.3384
      36 -85.5851      37 -86.3225      38-126.0790      39-124.4318      40-125.7666
      41-126.6525      42-127.7238      43-125.5853      44-125.4915      45-125.0279
      46-122.4786      47-123.3806      48-127.2530      49-125.3307      50-125.7112
      51-125.6000      52-125.3608      53-124.9059      54-124.2623      55-123.0709
      56-123.3375      57-122.9681      58-125.4863      59-126.4727      60-126.9982
      61-125.4988      62-125.4418      63-125.3789      64-124.2874      65-125.4201
      66-125.0122      67-125.1667      68-125.5195      69-122.5451      70-125.4918
      71-127.5885      72-122.7969      73-126.2733      74-123.6645      75-123.5519
      76-125.3293      77-127.6218      78-126.8324      79-126.7733      80-122.9040
      81-126.9935      82-124.3406      83-122.5865      84-125.9549      85-123.6366
      86-125.5774      87-125.8543      88-125.3871      89-125.6017      90-124.0388
      91-125.5170      92-123.7338      93-123.5544      94-126.8686      95-127.0356
      96-125.4747      97-125.4003      98-124.0380      99-124.8986     100-126.0369
     101-125.3257     102-126.8501     103-126.8148     104-127.1421     105-122.3865
     106-123.8806     107-125.6841     108-124.6902     109-123.2779
 
 
 
 E-fermi :   0.4811     XC(G=0):  -6.6531     alpha+bet : -6.1424

 Fermi energy:         0.4811012679

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1209      1.00000
      2    -141.0427      1.00000
      3    -140.8720      1.00000
      4    -138.0082      1.00000
      5    -137.7642      1.00000
      6    -137.3266      1.00000
      7    -136.5576      1.00000
      8    -136.3265      1.00000
      9    -114.5325      1.00000
     10    -107.1143      1.00000
     11    -106.5864      1.00000
     12    -106.4632      1.00000
     13    -106.3647      1.00000
     14    -106.3437      1.00000
     15    -106.3071      1.00000
     16    -106.2439      1.00000
     17    -106.0633      1.00000
     18    -105.9810      1.00000
     19    -105.6861      1.00000
     20    -105.6768      1.00000
     21    -104.7710      1.00000
     22    -104.7573      1.00000
     23    -104.7147      1.00000
     24     -95.3663      1.00000
     25     -95.3388      1.00000
     26     -95.3206      1.00000
     27     -95.2800      1.00000
     28     -95.2669      1.00000
     29     -95.2379      1.00000
     30     -95.1212      1.00000
     31     -95.0843      1.00000
     32     -95.0714      1.00000
     33     -92.3009      1.00000
     34     -92.1922      1.00000
     35     -92.1773      1.00000
     36     -92.0596      1.00000
     37     -91.9453      1.00000
     38     -91.9289      1.00000
     39     -91.5746      1.00000
     40     -91.5337      1.00000
     41     -91.5164      1.00000
     42     -90.7995      1.00000
     43     -90.7732      1.00000
     44     -90.7433      1.00000
     45     -90.5539      1.00000
     46     -90.5390      1.00000
     47     -90.5291      1.00000
     48     -70.4887      1.00000
     49     -70.4495      1.00000
     50     -70.3458      1.00000
     51     -66.8806      1.00000
     52     -66.8374      1.00000
     53     -66.8083      1.00000
     54     -66.3392      1.00000
     55     -66.3244      1.00000
     56     -66.2813      1.00000
     57     -66.2250      1.00000
     58     -66.1959      1.00000
     59     -66.1548      1.00000
     60     -66.1158      1.00000
     61     -66.1113      1.00000
     62     -66.1074      1.00000
     63     -66.0899      1.00000
     64     -66.0817      1.00000
     65     -66.0484      1.00000
     66     -66.0352      1.00000
     67     -66.0208      1.00000
     68     -65.9942      1.00000
     69     -65.9857      1.00000
     70     -65.9849      1.00000
     71     -65.9378      1.00000
     72     -65.8417      1.00000
     73     -65.7907      1.00000
     74     -65.7461      1.00000
     75     -65.7427      1.00000
     76     -65.7236      1.00000
     77     -65.6556      1.00000
     78     -65.4435      1.00000
     79     -65.4354      1.00000
     80     -65.4172      1.00000
     81     -65.4142      1.00000
     82     -65.3898      1.00000
     83     -65.3582      1.00000
     84     -64.5485      1.00000
     85     -64.5327      1.00000
     86     -64.5034      1.00000
     87     -64.4826      1.00000
     88     -64.4774      1.00000
     89     -64.4478      1.00000
     90     -64.4423      1.00000
     91     -64.4390      1.00000
     92     -64.4035      1.00000
     93     -26.5440      1.00000
     94     -25.9295      1.00000
     95     -25.7055      1.00000
     96     -25.2499      1.00000
     97     -25.1575      1.00000
     98     -25.0363      1.00000
     99     -24.9915      1.00000
    100     -24.8728      1.00000
    101     -24.8079      1.00000
    102     -24.7194      1.00000
    103     -24.5989      1.00000
    104     -24.4554      1.00000
    105     -24.3740      1.00000
    106     -24.2189      1.00000
    107     -23.8256      1.00000
    108     -23.7810      1.00000
    109     -23.7312      1.00000
    110     -23.3874      1.00000
    111     -23.2385      1.00000
    112     -23.2051      1.00000
    113     -23.1947      1.00000
    114     -23.1313      1.00000
    115     -23.0381      1.00000
    116     -23.0292      1.00000
    117     -22.9963      1.00000
    118     -22.9940      1.00000
    119     -22.8549      1.00000
    120     -22.8221      1.00000
    121     -22.7121      1.00000
    122     -22.6589      1.00000
    123     -22.5230      1.00000
    124     -22.4006      1.00000
    125     -22.3255      1.00000
    126     -22.3208      1.00000
    127     -22.2504      1.00000
    128     -22.2370      1.00000
    129     -22.1765      1.00000
    130     -22.1630      1.00000
    131     -22.1383      1.00000
    132     -22.1259      1.00000
    133     -22.0752      1.00000
    134     -22.0368      1.00000
    135     -22.0085      1.00000
    136     -21.9617      1.00000
    137     -21.9456      1.00000
    138     -21.8970      1.00000
    139     -21.7835      1.00000
    140     -21.7293      1.00000
    141     -21.4851      1.00000
    142     -21.3251      1.00000
    143     -21.1710      1.00000
    144     -21.1193      1.00000
    145     -20.8704      1.00000
    146     -20.8170      1.00000
    147     -20.7681      1.00000
    148     -20.6864      1.00000
    149     -20.6690      1.00000
    150     -20.3637      1.00000
    151     -20.1059      1.00000
    152     -20.0560      1.00000
    153     -19.9511      1.00000
    154     -19.9041      1.00000
    155     -19.8047      1.00000
    156     -19.7043      1.00000
    157     -19.5480      1.00000
    158     -19.3027      1.00000
    159     -19.2863      1.00000
    160     -19.0123      1.00000
    161     -18.9838      1.00000
    162     -18.8439      1.00000
    163     -18.7549      1.00000
    164     -18.5184      1.00000
    165     -15.0441      1.00000
    166     -14.4006      1.00000
    167     -14.0122      1.00000
    168     -13.8087      1.00000
    169     -13.3556      1.00000
    170     -12.8428      1.00000
    171     -12.7982      1.00000
    172     -12.6332      1.00000
    173     -12.4896      1.00000
    174     -12.4088      1.00000
    175     -12.1173      1.00000
    176     -11.9492      1.00000
    177     -11.5848      1.00000
    178     -11.4998      1.00000
    179     -11.3572      1.00000
    180     -11.2946      1.00000
    181     -10.9594      1.00000
    182     -10.8388      1.00000
    183     -10.6890      1.00000
    184     -10.6376      1.00000
    185     -10.5334      1.00000
    186     -10.4459      1.00000
    187     -10.4317      1.00000
    188     -10.3122      1.00000
    189     -10.1745      1.00000
    190     -10.1186      1.00000
    191      -9.9976      1.00000
    192      -9.8919      1.00000
    193      -9.8125      1.00000
    194      -9.7405      1.00000
    195      -9.6201      1.00000
    196      -9.5800      1.00000
    197      -9.4328      1.00000
    198      -9.3262      1.00000
    199      -9.2913      1.00000
    200      -9.1748      1.00000
    201      -9.1254      1.00000
    202      -9.0512      1.00000
    203      -8.9882      1.00000
    204      -8.9410      1.00000
    205      -8.9095      1.00000
    206      -8.8898      1.00000
    207      -8.8323      1.00000
    208      -8.7878      1.00000
    209      -8.7692      1.00000
    210      -8.6646      1.00000
    211      -8.6347      1.00000
    212      -8.5888      1.00000
    213      -8.5093      1.00000
    214      -8.4735      1.00000
    215      -8.4599      1.00000
    216      -8.2662      1.00000
    217      -8.2148      1.00000
    218      -8.0548      1.00000
    219      -7.9721      1.00000
    220      -7.9515      1.00000
    221      -7.8802      1.00000
    222      -7.8461      1.00000
    223      -7.7512      1.00000
    224      -7.6856      1.00000
    225      -7.6278      1.00000
    226      -7.6017      1.00000
    227      -7.5770      1.00000
    228      -7.5338      1.00000
    229      -7.4968      1.00000
    230      -7.4384      1.00000
    231      -7.3941      1.00000
    232      -7.3709      1.00000
    233      -7.3482      1.00000
    234      -7.2849      1.00000
    235      -7.1218      1.00000
    236      -6.9850      1.00000
    237      -6.9117      1.00000
    238      -6.8642      1.00000
    239      -6.8182      1.00000
    240      -6.7706      1.00000
    241      -6.7307      1.00000
    242      -6.6912      1.00000
    243      -6.6784      1.00000
    244      -6.6111      1.00000
    245      -6.6008      1.00000
    246      -6.5362      1.00000
    247      -6.5218      1.00000
    248      -6.4503      1.00000
    249      -6.4107      1.00000
    250      -6.3681      1.00000
    251      -6.3626      1.00000
    252      -6.3249      1.00000
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    256      -6.2038      1.00000
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    260      -6.0842      1.00000
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    411       6.0389      0.00000
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    415       6.1330      0.00000
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    452       7.5953      0.00000
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    520       9.8029      0.00000
 Fermi energy:         0.4811012679

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1199      1.00000
      2    -141.0427      1.00000
      3    -140.8721      1.00000
      4    -138.0082      1.00000
      5    -137.7642      1.00000
      6    -137.3265      1.00000
      7    -136.5576      1.00000
      8    -136.3265      1.00000
      9    -114.4309      1.00000
     10    -107.1143      1.00000
     11    -106.5864      1.00000
     12    -106.4632      1.00000
     13    -106.3646      1.00000
     14    -106.3438      1.00000
     15    -106.3071      1.00000
     16    -106.2439      1.00000
     17    -106.0633      1.00000
     18    -105.9810      1.00000
     19    -105.6861      1.00000
     20    -105.6767      1.00000
     21    -104.7710      1.00000
     22    -104.7573      1.00000
     23    -104.7146      1.00000
     24     -95.3652      1.00000
     25     -95.3373      1.00000
     26     -95.3200      1.00000
     27     -95.2800      1.00000
     28     -95.2669      1.00000
     29     -95.2379      1.00000
     30     -95.1213      1.00000
     31     -95.0845      1.00000
     32     -95.0714      1.00000
     33     -92.3009      1.00000
     34     -92.1922      1.00000
     35     -92.1773      1.00000
     36     -92.0596      1.00000
     37     -91.9453      1.00000
     38     -91.9289      1.00000
     39     -91.5745      1.00000
     40     -91.5338      1.00000
     41     -91.5163      1.00000
     42     -90.7996      1.00000
     43     -90.7732      1.00000
     44     -90.7433      1.00000
     45     -90.5539      1.00000
     46     -90.5390      1.00000
     47     -90.5291      1.00000
     48     -70.3560      1.00000
     49     -70.3307      1.00000
     50     -70.2639      1.00000
     51     -66.8807      1.00000
     52     -66.8375      1.00000
     53     -66.8081      1.00000
     54     -66.3392      1.00000
     55     -66.3244      1.00000
     56     -66.2813      1.00000
     57     -66.2251      1.00000
     58     -66.1959      1.00000
     59     -66.1548      1.00000
     60     -66.1158      1.00000
     61     -66.1113      1.00000
     62     -66.1074      1.00000
     63     -66.0900      1.00000
     64     -66.0817      1.00000
     65     -66.0484      1.00000
     66     -66.0352      1.00000
     67     -66.0209      1.00000
     68     -65.9942      1.00000
     69     -65.9857      1.00000
     70     -65.9849      1.00000
     71     -65.9378      1.00000
     72     -65.8417      1.00000
     73     -65.7907      1.00000
     74     -65.7461      1.00000
     75     -65.7427      1.00000
     76     -65.7236      1.00000
     77     -65.6556      1.00000
     78     -65.4435      1.00000
     79     -65.4354      1.00000
     80     -65.4172      1.00000
     81     -65.4138      1.00000
     82     -65.3898      1.00000
     83     -65.3583      1.00000
     84     -64.5485      1.00000
     85     -64.5327      1.00000
     86     -64.5034      1.00000
     87     -64.4826      1.00000
     88     -64.4773      1.00000
     89     -64.4478      1.00000
     90     -64.4423      1.00000
     91     -64.4390      1.00000
     92     -64.4034      1.00000
     93     -26.5304      1.00000
     94     -25.9295      1.00000
     95     -25.7038      1.00000
     96     -25.2352      1.00000
     97     -25.1520      1.00000
     98     -25.0339      1.00000
     99     -24.9795      1.00000
    100     -24.8726      1.00000
    101     -24.8034      1.00000
    102     -24.7190      1.00000
    103     -24.5969      1.00000
    104     -24.4320      1.00000
    105     -24.3689      1.00000
    106     -24.2187      1.00000
    107     -23.8153      1.00000
    108     -23.7755      1.00000
    109     -23.7233      1.00000
    110     -23.3749      1.00000
    111     -23.2380      1.00000
    112     -23.1989      1.00000
    113     -23.1928      1.00000
    114     -23.1173      1.00000
    115     -23.0365      1.00000
    116     -23.0232      1.00000
    117     -22.9952      1.00000
    118     -22.9877      1.00000
    119     -22.8477      1.00000
    120     -22.8213      1.00000
    121     -22.7117      1.00000
    122     -22.6567      1.00000
    123     -22.5130      1.00000
    124     -22.3953      1.00000
    125     -22.3212      1.00000
    126     -22.3180      1.00000
    127     -22.2461      1.00000
    128     -22.2334      1.00000
    129     -22.1733      1.00000
    130     -22.1613      1.00000
    131     -22.1364      1.00000
    132     -22.1239      1.00000
    133     -22.0727      1.00000
    134     -22.0366      1.00000
    135     -22.0071      1.00000
    136     -21.9615      1.00000
    137     -21.9448      1.00000
    138     -21.8970      1.00000
    139     -21.7835      1.00000
    140     -21.7292      1.00000
    141     -21.4849      1.00000
    142     -21.3249      1.00000
    143     -21.1630      1.00000
    144     -21.0657      1.00000
    145     -20.8704      1.00000
    146     -20.8169      1.00000
    147     -20.7681      1.00000
    148     -20.6864      1.00000
    149     -20.6687      1.00000
    150     -20.3637      1.00000
    151     -20.0779      1.00000
    152     -20.0356      1.00000
    153     -19.9511      1.00000
    154     -19.9041      1.00000
    155     -19.8047      1.00000
    156     -19.7033      1.00000
    157     -19.5480      1.00000
    158     -19.2956      1.00000
    159     -19.2862      1.00000
    160     -19.0109      1.00000
    161     -18.9836      1.00000
    162     -18.8436      1.00000
    163     -18.7541      1.00000
    164     -18.5183      1.00000
    165     -15.0366      1.00000
    166     -14.4005      1.00000
    167     -14.0071      1.00000
    168     -13.8034      1.00000
    169     -13.3496      1.00000
    170     -12.8421      1.00000
    171     -12.7908      1.00000
    172     -12.6282      1.00000
    173     -12.4861      1.00000
    174     -12.4063      1.00000
    175     -12.1154      1.00000
    176     -11.9416      1.00000
    177     -11.5809      1.00000
    178     -11.4980      1.00000
    179     -11.3508      1.00000
    180     -11.2913      1.00000
    181     -10.9568      1.00000
    182     -10.8377      1.00000
    183     -10.6869      1.00000
    184     -10.6327      1.00000
    185     -10.5303      1.00000
    186     -10.4439      1.00000
    187     -10.4297      1.00000
    188     -10.3062      1.00000
    189     -10.1709      1.00000
    190     -10.1178      1.00000
    191      -9.9959      1.00000
    192      -9.8891      1.00000
    193      -9.8109      1.00000
    194      -9.7380      1.00000
    195      -9.6180      1.00000
    196      -9.5783      1.00000
    197      -9.4301      1.00000
    198      -9.3250      1.00000
    199      -9.2897      1.00000
    200      -9.1716      1.00000
    201      -9.1217      1.00000
    202      -9.0485      1.00000
    203      -8.9865      1.00000
    204      -8.9397      1.00000
    205      -8.9066      1.00000
    206      -8.8851      1.00000
    207      -8.8289      1.00000
    208      -8.7744      1.00000
    209      -8.7649      1.00000
    210      -8.6595      1.00000
    211      -8.6324      1.00000
    212      -8.5871      1.00000
    213      -8.5035      1.00000
    214      -8.4690      1.00000
    215      -8.4550      1.00000
    216      -8.2518      1.00000
    217      -8.1941      1.00000
    218      -8.0427      1.00000
    219      -7.9696      1.00000
    220      -7.9500      1.00000
    221      -7.8788      1.00000
    222      -7.8445      1.00000
    223      -7.7484      1.00000
    224      -7.6797      1.00000
    225      -7.6214      1.00000
    226      -7.5912      1.00000
    227      -7.5703      1.00000
    228      -7.5266      1.00000
    229      -7.4890      1.00000
    230      -7.4346      1.00000
    231      -7.3919      1.00000
    232      -7.3693      1.00000
    233      -7.3466      1.00000
    234      -7.2758      1.00000
    235      -7.1142      1.00000
    236      -6.9758      1.00000
    237      -6.9113      1.00000
    238      -6.8582      1.00000
    239      -6.8052      1.00000
    240      -6.7641      1.00000
    241      -6.7208      1.00000
    242      -6.6813      1.00000
    243      -6.6680      1.00000
    244      -6.6032      1.00000
    245      -6.5917      1.00000
    246      -6.5281      1.00000
    247      -6.5171      1.00000
    248      -6.4431      1.00000
    249      -6.3995      1.00000
    250      -6.3609      1.00000
    251      -6.3554      1.00000
    252      -6.3132      1.00000
    253      -6.2684      1.00000
    254      -6.2399      1.00000
    255      -6.2053      1.00000
    256      -6.1896      1.00000
    257      -6.1642      1.00000
    258      -6.1093      1.00000
    259      -6.0978      1.00000
    260      -6.0814      1.00000
    261      -6.0442      1.00000
    262      -6.0187      1.00000
    263      -6.0076      1.00000
    264      -5.9842      1.00000
    265      -5.9304      1.00000
    266      -5.9015      1.00000
    267      -5.8840      1.00000
    268      -5.8567      1.00000
    269      -5.8522      1.00000
    270      -5.8217      1.00000
    271      -5.7947      1.00000
    272      -5.7689      1.00000
    273      -5.7677      1.00000
    274      -5.7204      1.00000
    275      -5.6862      1.00000
    276      -5.6327      1.00000
    277      -5.6046      1.00000
    278      -5.5903      1.00000
    279      -5.5828      1.00000
    280      -5.5598      1.00000
    281      -5.5310      1.00000
    282      -5.5126      1.00000
    283      -5.4999      1.00000
    284      -5.4532      1.00000
    285      -5.4199      1.00000
    286      -5.3871      1.00000
    287      -5.3652      1.00000
    288      -5.3632      1.00000
    289      -5.3383      1.00000
    290      -5.3195      1.00000
    291      -5.2950      1.00000
    292      -5.2843      1.00000
    293      -5.2569      1.00000
    294      -5.2482      1.00000
    295      -5.2203      1.00000
    296      -5.1898      1.00000
    297      -5.1062      1.00000
    298      -5.0375      1.00000
    299      -5.0316      1.00000
    300      -4.9976      1.00000
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    302      -4.8632      1.00000
    303      -4.8055      1.00000
    304      -4.7566      1.00000
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    306      -4.6996      1.00000
    307      -4.6631      1.00000
    308      -4.5845      1.00000
    309      -4.5590      1.00000
    310      -4.5187      1.00000
    311      -4.4982      1.00000
    312      -4.4538      1.00000
    313      -4.4378      1.00000
    314      -4.4237      1.00000
    315      -4.3791      1.00000
    316      -4.3640      1.00000
    317      -4.3552      1.00000
    318      -4.3464      1.00000
    319      -4.3051      1.00000
    320      -4.2510      1.00000
    321      -4.2045      1.00000
    322      -4.1832      1.00000
    323      -4.1489      1.00000
    324      -4.1235      1.00000
    325      -4.0886      1.00000
    326      -4.0605      1.00000
    327      -4.0483      1.00000
    328      -3.9884      1.00000
    329      -3.9596      1.00000
    330      -3.9273      1.00000
    331      -3.9228      1.00000
    332      -3.9124      1.00000
    333      -3.8965      1.00000
    334      -3.8701      1.00000
    335      -3.8409      1.00000
    336      -3.8304      1.00000
    337      -3.8081      1.00000
    338      -3.7925      1.00000
    339      -3.7321      1.00000
    340      -3.7185      1.00000
    341      -3.6884      1.00000
    342      -3.6613      1.00000
    343      -3.6197      1.00000
    344      -3.6024      1.00000
    345      -3.5358      1.00000
    346      -3.4887      1.00000
    347      -3.4457      1.00000
    348      -3.3963      1.00000
    349      -3.3301      1.00000
    350      -3.2352      1.00000
    351      -3.1900      1.00000
    352      -3.1672      1.00000
    353      -3.1548      1.00000
    354      -3.0991      1.00000
    355      -3.0782      1.00000
    356      -3.0497      1.00000
    357      -3.0146      1.00000
    358      -2.9452      1.00000
    359      -2.8804      1.00000
    360      -2.8676      1.00000
    361      -2.7881      1.00000
    362      -2.7630      1.00000
    363      -2.7014      1.00000
    364      -2.5811      1.00000
    365      -2.5710      1.00000
    366      -2.5448      1.00000
    367      -2.4932      1.00000
    368      -2.4705      1.00000
    369      -2.4256      1.00000
    370      -2.3872      1.00000
    371      -2.2215      1.00000
    372      -2.1804      1.00000
    373      -2.1508      1.00000
    374      -1.9879      1.00000
    375      -1.8679      1.00000
    376      -1.7979      1.00000
    377      -1.6964      1.00000
    378      -1.5052      1.00000
    379      -1.4029      1.00000
    380      -1.1525      1.00000
    381      -0.8917      1.00000
    382      -0.8763      1.00000
    383      -0.8476      1.00000
    384      -0.6561      1.00000
    385      -0.4714      1.00000
    386       1.7049      0.00000
    387       3.3946      0.00000
    388       4.0153      0.00000
    389       4.2046      0.00000
    390       4.3012      0.00000
    391       4.5479      0.00000
    392       4.7066      0.00000
    393       4.7735      0.00000
    394       4.9510      0.00000
    395       5.1026      0.00000
    396       5.1713      0.00000
    397       5.2979      0.00000
    398       5.3049      0.00000
    399       5.3723      0.00000
    400       5.4105      0.00000
    401       5.4780      0.00000
    402       5.5503      0.00000
    403       5.5753      0.00000
    404       5.6602      0.00000
    405       5.6764      0.00000
    406       5.7065      0.00000
    407       5.7653      0.00000
    408       5.8526      0.00000
    409       5.9243      0.00000
    410       5.9613      0.00000
    411       6.0463      0.00000
    412       6.0749      0.00000
    413       6.1280      0.00000
    414       6.1338      0.00000
    415       6.1477      0.00000
    416       6.1863      0.00000
    417       6.2045      0.00000
    418       6.2988      0.00000
    419       6.3806      0.00000
    420       6.4201      0.00000
    421       6.4466      0.00000
    422       6.4903      0.00000
    423       6.5424      0.00000
    424       6.5717      0.00000
    425       6.5805      0.00000
    426       6.6654      0.00000
    427       6.7605      0.00000
    428       6.8137      0.00000
    429       6.8710      0.00000
    430       6.9101      0.00000
    431       6.9154      0.00000
    432       6.9657      0.00000
    433       6.9792      0.00000
    434       7.0293      0.00000
    435       7.0589      0.00000
    436       7.1154      0.00000
    437       7.1217      0.00000
    438       7.1359      0.00000
    439       7.2001      0.00000
    440       7.2454      0.00000
    441       7.2803      0.00000
    442       7.2992      0.00000
    443       7.3236      0.00000
    444       7.3790      0.00000
    445       7.4159      0.00000
    446       7.4341      0.00000
    447       7.4671      0.00000
    448       7.4893      0.00000
    449       7.5062      0.00000
    450       7.5512      0.00000
    451       7.5567      0.00000
    452       7.6021      0.00000
    453       7.6067      0.00000
    454       7.6464      0.00000
    455       7.6696      0.00000
    456       7.7097      0.00000
    457       7.7372      0.00000
    458       7.7604      0.00000
    459       7.8005      0.00000
    460       7.8096      0.00000
    461       7.8474      0.00000
    462       7.8563      0.00000
    463       7.8863      0.00000
    464       7.9368      0.00000
    465       7.9415      0.00000
    466       7.9798      0.00000
    467       8.0074      0.00000
    468       8.0606      0.00000
    469       8.0841      0.00000
    470       8.0988      0.00000
    471       8.1153      0.00000
    472       8.1572      0.00000
    473       8.1946      0.00000
    474       8.2016      0.00000
    475       8.2090      0.00000
    476       8.2489      0.00000
    477       8.2737      0.00000
    478       8.3310      0.00000
    479       8.3463      0.00000
    480       8.3909      0.00000
    481       8.4253      0.00000
    482       8.4661      0.00000
    483       8.4824      0.00000
    484       8.5017      0.00000
    485       8.5460      0.00000
    486       8.5601      0.00000
    487       8.6661      0.00000
    488       8.6737      0.00000
    489       8.6961      0.00000
    490       8.7184      0.00000
    491       8.7883      0.00000
    492       8.8007      0.00000
    493       8.8132      0.00000
    494       8.8589      0.00000
    495       8.8972      0.00000
    496       8.9115      0.00000
    497       8.9770      0.00000
    498       8.9994      0.00000
    499       9.0235      0.00000
    500       9.0642      0.00000
    501       9.0966      0.00000
    502       9.1305      0.00000
    503       9.1777      0.00000
    504       9.1838      0.00000
    505       9.2188      0.00000
    506       9.2537      0.00000
    507       9.3000      0.00000
    508       9.3358      0.00000
    509       9.3860      0.00000
    510       9.4232      0.00000
    511       9.4392      0.00000
    512       9.5034      0.00000
    513       9.5098      0.00000
    514       9.5764      0.00000
    515       9.5989      0.00000
    516       9.6405      0.00000
    517       9.6696      0.00000
    518       9.6899      0.00000
    519       9.7502      0.00000
    520       9.8141      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
-79.891  16.174 -16.366   0.023   0.042  -0.051   0.020   0.036
 16.174   3.725  -6.568   0.001   0.002  -0.000   0.002   0.004
-16.366  -6.568  15.453   0.000   0.000  -0.002   0.003   0.004
  0.023   0.001   0.000 -73.655  -0.005  -0.029 -64.211  -0.002
  0.042   0.002   0.000  -0.005 -73.592   0.003  -0.002 -64.156
 -0.051  -0.000  -0.002  -0.029   0.003 -73.629  -0.027  -0.002
  0.020   0.002   0.003 -64.211  -0.002  -0.027 -56.032  -0.000
  0.036   0.004   0.004  -0.002 -64.156  -0.002  -0.000 -55.984
 -0.044  -0.002  -0.004  -0.027  -0.002 -64.186  -0.025  -0.004
 -0.007  -0.012   0.028   8.326  -0.019   0.003   4.800  -0.023
 -0.010  -0.021   0.047  -0.019   8.345   0.029  -0.023   4.811
  0.002   0.020  -0.040   0.003   0.029   8.319   0.010   0.036
 -0.036  -0.004  -0.014  -0.034   0.004   0.012  -0.032   0.002
 -0.001   0.010   0.006   0.025   0.010   0.004   0.024   0.011
  0.031  -0.005   0.007  -0.010   0.032   0.023  -0.009   0.029
 -0.004  -0.016  -0.014   0.004  -0.029   0.020   0.002  -0.029
  0.016   0.003   0.009  -0.015  -0.003  -0.035  -0.013  -0.001
  0.003  -0.003   0.069   0.017  -0.011   0.005   0.014  -0.008
  0.028  -0.002  -0.058  -0.011   0.001  -0.011  -0.007   0.001
 -0.028   0.004  -0.002   0.006  -0.017  -0.015   0.004  -0.012
 -0.043   0.002   0.104  -0.011   0.007   0.004  -0.008   0.006
  0.003   0.001  -0.043   0.014   0.008   0.016   0.010   0.006
  0.020   0.026  -0.018   0.005   0.013  -0.020   0.009   0.013
 -0.043  -0.022   0.012  -0.009  -0.013   0.013  -0.012  -0.015
  0.022  -0.003   0.005   0.001  -0.006   0.002   0.002  -0.010
  0.071   0.040  -0.023   0.013   0.017  -0.028   0.013   0.021
 -0.016  -0.016   0.011  -0.006  -0.010   0.009  -0.004  -0.010
  0.005   0.000  -0.017   0.005  -0.002  -0.009   0.003  -0.002
 -0.006  -0.000   0.021  -0.009  -0.006   0.003  -0.005  -0.003
  0.001  -0.000  -0.006   0.003   0.007   0.004   0.003   0.004
 -0.003  -0.000   0.011  -0.004   0.004   0.008  -0.002   0.004
 -0.002   0.000   0.010   0.004  -0.011  -0.001   0.003  -0.006
  0.004   0.000  -0.014  -0.008   0.003  -0.010  -0.005   0.002
 -0.001  -0.000   0.002   0.011  -0.001   0.006   0.008  -0.000
 -0.003  -0.007  -0.003  -0.004   0.016   0.011  -0.006   0.013
  0.001   0.007   0.007   0.004  -0.002   0.017   0.009   0.002
  0.001  -0.002  -0.002  -0.014  -0.003  -0.017  -0.013  -0.006
  0.001   0.004   0.004   0.001  -0.027  -0.005   0.003  -0.023
 -0.002   0.003   0.003  -0.017   0.006   0.005  -0.015   0.011
 -0.002  -0.006  -0.003   0.021   0.003   0.006   0.021   0.000
  0.001   0.001  -0.001  -0.030   0.001  -0.015  -0.029   0.001
 pseudopotential strength for first ion, spin component:           2
-79.862  16.142 -16.373   0.035   0.064  -0.074   0.031   0.057
 16.142   3.743  -6.509  -0.004  -0.009   0.011  -0.004  -0.008
-16.373  -6.509  15.814   0.027   0.043  -0.048   0.015   0.026
  0.035  -0.004   0.027 -73.562  -0.004  -0.013 -64.139   0.002
  0.064  -0.009   0.043  -0.004 -73.526   0.006   0.002 -64.103
 -0.074   0.011  -0.048  -0.013   0.006 -73.555  -0.017  -0.005
  0.031  -0.004   0.015 -64.139   0.002  -0.017 -55.973   0.005
  0.057  -0.008   0.026   0.002 -64.103  -0.005   0.005 -55.938
 -0.066   0.011  -0.027  -0.017  -0.005 -64.125  -0.020  -0.011
  0.024  -0.003  -0.026   8.383  -0.054   0.059   4.859  -0.060
  0.043  -0.005  -0.031  -0.054   8.338   0.100  -0.060   4.807
 -0.054   0.003   0.043   0.059   0.100   8.306   0.066   0.109
 -0.019  -0.030   0.038  -0.042  -0.009   0.027  -0.034  -0.008
  0.001   0.027  -0.031   0.032   0.021  -0.009   0.026   0.017
  0.020   0.003  -0.007  -0.008   0.035   0.020  -0.006   0.029
 -0.003  -0.050   0.058  -0.009  -0.050   0.046  -0.008  -0.041
  0.007   0.019  -0.024  -0.007   0.007  -0.044  -0.005   0.006
 -0.036   0.015   0.077   0.034   0.009  -0.021   0.032   0.006
  0.043  -0.014  -0.069  -0.026  -0.019   0.009  -0.024  -0.016
 -0.011  -0.001  -0.004   0.005  -0.028  -0.015   0.006  -0.027
 -0.079   0.026   0.125   0.009   0.044  -0.037   0.006   0.038
  0.027  -0.010  -0.049   0.006  -0.006   0.035   0.008  -0.004
  0.089   0.044  -0.030  -0.047  -0.010   0.030  -0.043  -0.011
 -0.084  -0.037   0.025   0.039   0.030  -0.010   0.035   0.029
 -0.001  -0.006   0.005  -0.010   0.041   0.020  -0.008   0.037
  0.154   0.068  -0.047  -0.010  -0.059   0.051  -0.011  -0.055
 -0.059  -0.027   0.019  -0.017   0.006  -0.046  -0.016   0.006
  0.002   0.002   0.005   0.017   0.011  -0.029   0.012   0.007
 -0.000  -0.002  -0.012  -0.027  -0.030   0.028  -0.019  -0.022
 -0.001   0.001   0.006   0.009   0.018  -0.002   0.007   0.013
 -0.001  -0.001  -0.005  -0.012  -0.003   0.023  -0.009  -0.001
  0.001  -0.001  -0.011  -0.002  -0.034   0.012  -0.001  -0.024
  0.001   0.001   0.006  -0.002   0.019  -0.029  -0.002   0.013
 -0.001  -0.000   0.001   0.015  -0.001   0.010   0.011  -0.001
 -0.006   0.003   0.001  -0.031  -0.034   0.058  -0.034  -0.031
  0.004  -0.009  -0.002   0.042   0.069  -0.065   0.049   0.070
 -0.000   0.004   0.001  -0.022  -0.025   0.016  -0.022  -0.031
  0.003  -0.004  -0.001   0.020   0.012  -0.037   0.023   0.010
  0.000  -0.007  -0.001   0.016   0.049  -0.044   0.013   0.059
 -0.004   0.005   0.001  -0.018  -0.041   0.046  -0.011  -0.043
  0.001   0.001   0.000  -0.014   0.002  -0.009  -0.021   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.005   0.001   0.001  -0.002  -0.001  -0.001   0.002  -0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001
  0.002   1.210  -0.000   0.030   0.058   0.001  -0.033  -0.063  -0.000   0.002   0.003  -0.002   0.177  -0.150  -0.025   0.273
  0.005  -0.000   0.000  -0.002  -0.002   0.003   0.001   0.002  -0.003  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001
  0.001   0.030  -0.002   2.339   0.329  -0.408  -0.376  -0.353   0.438   0.012   0.009  -0.011  -0.042   0.048  -0.024  -0.012
  0.001   0.058  -0.002   0.329   2.623  -0.577  -0.353  -0.679   0.618   0.009   0.020  -0.016  -0.002   0.028   0.054  -0.045
 -0.002   0.001   0.003  -0.408  -0.577   2.834   0.438   0.618  -0.906  -0.011  -0.016   0.026   0.060  -0.016   0.043   0.082
 -0.001  -0.033   0.001  -0.376  -0.353   0.438   0.419   0.378  -0.469  -0.011  -0.010   0.012   0.045  -0.052   0.026   0.013
 -0.001  -0.063   0.002  -0.353  -0.679   0.618   0.378   0.743  -0.661  -0.010  -0.020   0.017   0.003  -0.030  -0.058   0.049
  0.002  -0.000  -0.003   0.438   0.618  -0.906  -0.469  -0.661   0.987   0.012   0.017  -0.026  -0.066   0.017  -0.047  -0.090
 -0.000   0.002  -0.000   0.012   0.009  -0.011  -0.011  -0.010   0.012   0.000   0.000  -0.000  -0.001   0.001  -0.000  -0.001
 -0.001   0.003  -0.000   0.009   0.020  -0.016  -0.010  -0.020   0.017   0.000   0.001  -0.000  -0.000   0.001   0.001  -0.001
  0.001  -0.002   0.000  -0.011  -0.016   0.026   0.012   0.017  -0.026  -0.000  -0.000   0.001   0.002  -0.001   0.001   0.002
  0.001   0.177  -0.001  -0.042  -0.002   0.060   0.045   0.003  -0.066  -0.001  -0.000   0.002   1.960   0.027   0.009  -0.052
 -0.001  -0.150   0.000   0.048   0.028  -0.016  -0.052  -0.030   0.017   0.001   0.001  -0.001   0.027   1.978  -0.006   0.041
 -0.000  -0.025   0.000  -0.024   0.054   0.043   0.026  -0.058  -0.047  -0.000   0.001   0.001   0.009  -0.006   2.002   0.010
  0.001   0.273  -0.001  -0.012  -0.045   0.082   0.013   0.049  -0.090  -0.001  -0.001   0.002  -0.052   0.041   0.010   1.921
 -0.000  -0.109   0.000  -0.003   0.007  -0.059   0.003  -0.008   0.065   0.001   0.000  -0.002   0.022  -0.015  -0.006   0.038
  0.001  -0.024  -0.000   0.027   0.026  -0.040  -0.029  -0.028   0.044   0.001   0.001  -0.001  -0.006  -0.001  -0.004   0.006
 -0.001   0.024   0.000  -0.022  -0.028   0.027   0.024   0.031  -0.029  -0.001  -0.001   0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000   0.003  -0.013  -0.005  -0.003   0.015   0.006   0.000  -0.000  -0.000  -0.004   0.000  -0.017   0.000
  0.001  -0.041  -0.000   0.027   0.051  -0.058  -0.030  -0.055   0.063   0.001   0.001  -0.002   0.006  -0.004   0.000  -0.004
 -0.000   0.015   0.000  -0.008  -0.017   0.031   0.008   0.018  -0.034  -0.000  -0.000   0.001  -0.003   0.003   0.002  -0.004
  0.000  -0.003  -0.000   0.004   0.004  -0.006  -0.004  -0.004   0.006   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.001
 -0.000   0.003   0.000  -0.003  -0.004   0.004   0.003   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.005  -0.000   0.004   0.007  -0.009  -0.004  -0.008   0.009   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.002
 -0.000   0.002   0.000  -0.001  -0.002   0.005   0.001   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.006   0.000  -0.014  -0.013   0.025   0.012   0.013  -0.022  -0.000  -0.000   0.001  -0.003   0.001   0.003  -0.002
  0.001  -0.010  -0.000   0.025   0.028  -0.033  -0.020  -0.026   0.030   0.001   0.001  -0.001   0.003  -0.003  -0.001   0.004
 -0.000   0.003   0.000  -0.005  -0.014   0.005   0.004   0.011  -0.006  -0.000  -0.000   0.000  -0.000   0.002   0.000  -0.000
  0.001  -0.006  -0.000   0.014   0.014  -0.025  -0.012  -0.014   0.022   0.000   0.000  -0.001  -0.000  -0.002   0.000   0.003
  0.000  -0.005  -0.000   0.005   0.026  -0.011  -0.006  -0.020   0.011   0.000   0.001  -0.000   0.003  -0.000   0.000   0.002
 -0.001   0.006   0.000  -0.004  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001  -0.003   0.000   0.000  -0.003
  0.000  -0.000  -0.000  -0.007   0.001  -0.007   0.003  -0.001   0.005  -0.000   0.000  -0.000  -0.000  -0.002  -0.000  -0.001
 -0.000   0.000   0.000  -0.002  -0.001   0.003   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   0.003   0.003  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   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   0.002   0.001  -0.003  -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   0.004  -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   0.001  -0.002   0.003   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  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.000   0.493  -0.001   0.256   0.371  -0.413  -0.279  -0.405   0.450   0.008   0.011  -0.013  -0.111   0.084   0.028  -0.159
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.001
  0.001   0.256  -0.000   0.128   0.160  -0.180  -0.137  -0.176   0.198   0.004   0.005  -0.005  -0.088   0.076  -0.010  -0.048
  0.001   0.371  -0.001   0.160   0.254  -0.262  -0.176  -0.277   0.289   0.005   0.008  -0.008  -0.051   0.071   0.068  -0.125
 -0.001  -0.413   0.001  -0.180  -0.262   0.316   0.198   0.289  -0.345  -0.005  -0.008   0.010   0.091  -0.043   0.015   0.136
 -0.001  -0.279   0.001  -0.137  -0.176   0.198   0.146   0.194  -0.219  -0.004  -0.006   0.006   0.095  -0.082   0.010   0.052
 -0.001  -0.405   0.001  -0.176  -0.277   0.289   0.194   0.302  -0.319  -0.006  -0.009   0.009   0.056  -0.077  -0.074   0.136
  0.001   0.450  -0.001   0.198   0.289  -0.345  -0.219  -0.319   0.377   0.006   0.009  -0.011  -0.099   0.046  -0.017  -0.149
  0.000   0.008  -0.000   0.004   0.005  -0.005  -0.004  -0.006   0.006   0.000   0.000  -0.000  -0.003   0.003  -0.000  -0.002
  0.000   0.011  -0.000   0.005   0.008  -0.008  -0.006  -0.009   0.009   0.000   0.000  -0.000  -0.002   0.003   0.003  -0.005
 -0.000  -0.013   0.000  -0.005  -0.008   0.010   0.006   0.009  -0.011  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.005
 -0.000  -0.111   0.001  -0.088  -0.051   0.091   0.095   0.056  -0.099  -0.003  -0.002   0.003   0.017  -0.016  -0.009   0.033
  0.000   0.084  -0.001   0.076   0.071  -0.043  -0.082  -0.077   0.046   0.003   0.003  -0.001  -0.016   0.008   0.004  -0.026
  0.000   0.028  -0.000  -0.010   0.068   0.015   0.010  -0.074  -0.017  -0.000   0.003   0.001  -0.009   0.004  -0.006  -0.008
 -0.001  -0.159   0.001  -0.048  -0.125   0.136   0.052   0.136  -0.149  -0.002  -0.005   0.005   0.033  -0.026  -0.008   0.042
  0.000   0.070  -0.001  -0.013   0.034  -0.092   0.014  -0.037   0.100  -0.001   0.001  -0.003  -0.015   0.014   0.005  -0.017
 -0.000   0.007  -0.000   0.003   0.005  -0.005  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.002  -0.000   0.004  -0.004
  0.000  -0.004   0.000  -0.002  -0.003   0.003   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.000   0.003   0.000   0.002
  0.000  -0.002   0.000  -0.001  -0.003   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.004   0.000   0.007  -0.000
 -0.000   0.009  -0.000   0.004   0.006  -0.007  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.004   0.002  -0.000   0.000
  0.000  -0.005   0.000  -0.002  -0.003   0.004   0.002   0.003  -0.003  -0.000  -0.000   0.000   0.002  -0.004  -0.002  -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   0.001  -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  -0.000  -0.000  -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  -0.000
 -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  -0.004   0.000  -0.001  -0.004   0.002   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.007  -0.001   0.001   0.003
  0.002   0.007  -0.000   0.002   0.004  -0.005  -0.004  -0.006   0.007   0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006
 -0.001  -0.002   0.000   0.000  -0.000   0.002   0.001   0.002  -0.001  -0.000  -0.000   0.000  -0.001  -0.006  -0.004   0.001
  0.001   0.005  -0.000   0.002   0.005  -0.003  -0.003  -0.004   0.005   0.000   0.000  -0.000  -0.002   0.003  -0.006  -0.005
  0.001   0.003  -0.000   0.002  -0.000  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000   0.000   0.001   0.006  -0.007
 -0.001  -0.005   0.000  -0.004  -0.003   0.003   0.003   0.004  -0.005  -0.000  -0.000   0.000   0.001   0.002  -0.000   0.008
  0.000   0.001  -0.000   0.002   0.000   0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.004  -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   0.001  -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  -0.001   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  -0.000  -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  -0.001  -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   0.001  -0.001
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.3006: real time      0.3013
    STRESS:  cpu time      2.9922: real time      3.0000
    FORCOR:  cpu time      0.4206: real time      0.4216
    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   999.79795   999.79795   999.79795
  Ewald    2325.88127   -82.05033 -5446.32575  -151.40831   578.72209 -1666.08328
  Hartree 25114.88665 23022.82521 18295.04852  -205.50786   546.98952 -1617.98109
  E(xc)   -4579.29075 -4579.34051 -4578.23565    -0.55387     0.34573    -0.32989
  Local  -42831.67620-38334.84135-28242.24687   358.63099 -1126.25407  3280.29930
  n-local   444.18676   431.34220   421.08028     8.56859    -5.30157     3.76312
  augment  3755.64303  3756.45955  3758.22387    -0.73120    -0.43736     1.25085
  Kinetic 14770.43467 14786.02719 14792.58365    -8.88159     5.83006    -0.87298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13662     0.21991    -0.07400     0.11677    -0.10560     0.04602
  in kB      -0.09560     0.15389    -0.05178     0.08171    -0.07390     0.03220
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2289.50
      direct lattice vectors                 reciprocal lattice vectors
    13.685291526  0.207813199  0.077382839     0.072447208  0.041119639 -0.000082275
    -6.662776670 11.738666733 -0.119406624    -0.001286446  0.084465261  0.000677097
     0.079654860 -0.112066295 14.131188490    -0.000407594  0.000488548  0.070771628

  length of vectors
    13.687088024 13.498264613 14.131857340     0.083303238  0.084477770  0.070774488


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.308E+03 0.233E+03 0.115E+03   0.309E+03 -.235E+03 -.117E+03   -.133E+01 0.202E+01 0.288E+01
   -.113E+02 0.402E+03 0.304E+03   0.444E+01 -.402E+03 -.303E+03   0.688E+01 -.385E+00 -.111E+01
   -.624E+02 -.240E+03 -.182E+03   0.618E+02 0.252E+03 0.184E+03   0.563E+00 -.116E+02 -.200E+01
   -.319E+03 -.155E+03 0.245E+03   0.321E+03 0.158E+03 -.244E+03   -.203E+01 -.375E+01 -.803E+00
   0.170E+03 0.217E+03 -.174E+03   -.166E+03 -.219E+03 0.171E+03   -.355E+01 0.139E+01 0.364E+01
   0.929E+02 -.570E+03 -.344E+03   -.954E+02 0.575E+03 0.346E+03   0.244E+01 -.466E+01 -.203E+01
   -.254E+03 -.135E+03 0.207E+03   0.256E+03 0.137E+03 -.209E+03   -.217E+01 -.178E+01 0.165E+01
   0.602E+01 0.336E+03 0.282E+03   -.161E+02 -.328E+03 -.273E+03   0.101E+02 -.812E+01 -.900E+01
   0.548E+02 0.303E+03 0.184E+03   -.543E+02 -.301E+03 -.182E+03   -.596E+00 -.145E+01 -.219E+01
   -.139E+03 -.234E+03 0.142E+03   0.137E+03 0.228E+03 -.144E+03   0.184E+01 0.639E+01 0.146E+01
   0.282E+02 0.285E+03 0.135E+03   -.162E+02 -.287E+03 -.136E+03   -.120E+02 0.208E+01 0.168E+01
   -.201E+03 -.418E+02 -.251E+03   0.209E+03 0.350E+02 0.249E+03   -.788E+01 0.682E+01 0.207E+01
   0.481E+00 -.286E+03 -.158E+03   -.573E+01 0.282E+03 0.158E+03   0.526E+01 0.396E+01 -.258E+00
   0.215E+03 -.520E+02 0.273E+03   -.216E+03 0.540E+02 -.264E+03   0.117E+01 -.208E+01 -.834E+01
   -.231E+03 -.135E+03 0.171E+03   0.230E+03 0.136E+03 -.178E+03   0.130E+01 -.141E+00 0.687E+01
   0.280E+02 0.248E+03 0.240E+03   -.240E+02 -.254E+03 -.242E+03   -.399E+01 0.532E+01 0.184E+01
   -.312E+03 0.258E+03 -.243E+03   0.312E+03 -.260E+03 0.249E+03   -.261E+00 0.217E+01 -.574E+01
   -.272E+03 0.830E+02 -.227E+03   0.272E+03 -.871E+02 0.219E+03   0.184E+00 0.407E+01 0.773E+01
   0.374E+03 -.255E+03 0.382E+03   -.373E+03 0.259E+03 -.372E+03   -.133E+01 -.347E+01 -.107E+02
   0.341E+03 -.113E+03 0.143E+03   -.331E+03 0.110E+03 -.151E+03   -.108E+02 0.275E+01 0.745E+01
   -.146E+03 -.483E+03 -.277E+03   0.137E+03 0.483E+03 0.279E+03   0.902E+01 -.764E+00 -.204E+01
   0.437E+03 0.210E+03 -.251E+03   -.443E+03 -.204E+03 0.256E+03   0.596E+01 -.624E+01 -.582E+01
   0.888E+02 -.274E+03 -.306E+03   -.879E+02 0.271E+03 0.293E+03   -.921E+00 0.274E+01 0.127E+02
   0.154E+03 0.141E+03 -.110E+03   -.155E+03 -.141E+03 0.116E+03   0.147E+01 -.101E+01 -.568E+01
   0.976E+02 0.475E+02 -.926E+02   -.948E+02 -.518E+02 0.894E+02   -.285E+01 0.456E+01 0.327E+01
   -.545E+02 -.120E+03 -.778E+02   0.588E+02 0.122E+03 0.744E+02   -.458E+01 -.169E+01 0.362E+01
   0.158E+03 -.116E+03 0.160E+03   -.162E+03 0.119E+03 -.157E+03   0.394E+01 -.297E+01 -.318E+01
   0.846E+02 -.793E+02 0.980E+02   -.851E+02 0.794E+02 -.104E+03   0.527E+00 -.865E-01 0.648E+01
   -.159E+03 0.817E+02 -.135E+03   0.160E+03 -.810E+02 0.140E+03   -.455E+00 -.729E+00 -.626E+01
   -.714E+02 0.133E+03 -.106E+03   0.673E+02 -.132E+03 0.101E+03   0.420E+01 -.123E+01 0.570E+01
   -.671E+02 0.790E+02 -.116E+03   0.663E+02 -.796E+02 0.115E+03   0.845E+00 0.680E+00 0.127E+01
   0.397E+01 0.179E+03 0.110E+03   -.336E+01 -.180E+03 -.105E+03   -.675E+00 0.640E+00 -.529E+01
   -.148E+03 -.118E+03 0.129E+03   0.145E+03 0.122E+03 -.128E+03   0.281E+01 -.475E+01 -.156E+01
   -.129E+03 -.440E+02 0.808E+02   0.130E+03 0.416E+02 -.803E+02   -.102E+01 0.250E+01 -.520E+00
   0.141E+03 0.126E+02 -.998E+02   -.135E+03 -.177E+02 0.982E+02   -.606E+01 0.540E+01 0.171E+01
   0.490E+02 -.857E+02 0.886E+02   -.470E+02 0.854E+02 -.949E+02   -.205E+01 0.252E+00 0.658E+01
   0.816E+02 0.997E+02 -.600E+02   -.799E+02 -.952E+02 0.622E+02   -.181E+01 -.480E+01 -.223E+01
   -.147E+03 0.226E+03 -.147E+03   0.186E+03 -.225E+03 0.150E+03   -.393E+02 -.163E+01 -.246E+01
   0.723E+02 0.474E+02 -.378E+03   -.652E+02 -.575E+02 0.386E+03   -.714E+01 0.101E+02 -.800E+01
   0.739E+02 0.123E+02 -.345E+03   -.547E+02 -.235E+00 0.366E+03   -.192E+02 -.121E+02 -.216E+02
   0.379E+01 -.185E+03 0.420E+03   0.110E+02 0.189E+03 -.445E+03   -.149E+02 -.384E+01 0.249E+02
   0.111E+03 0.955E+02 0.361E+03   -.113E+03 -.799E+02 -.386E+03   0.242E+01 -.156E+02 0.251E+02
   0.408E+02 -.136E+03 -.294E+03   -.171E+02 0.147E+03 0.315E+03   -.237E+02 -.116E+02 -.212E+02
   -.935E+02 -.117E+03 0.272E+03   0.114E+03 0.980E+02 -.289E+03   -.208E+02 0.194E+02 0.172E+02
   0.806E+02 -.160E+03 -.189E+03   -.511E+02 0.178E+03 0.194E+03   -.295E+02 -.182E+02 -.481E+01
   0.265E+03 -.244E+03 0.177E+03   -.285E+03 0.262E+03 -.180E+03   0.202E+02 -.177E+02 0.268E+01
   0.197E+03 -.188E+03 0.130E+03   -.212E+03 0.209E+03 -.129E+03   0.146E+02 -.216E+02 -.972E+00
   -.209E+03 -.499E+02 -.282E+03   0.215E+03 0.379E+02 0.304E+03   -.580E+01 0.121E+02 -.229E+02
   -.649E+02 -.118E+03 0.301E+03   0.861E+02 0.103E+03 -.322E+03   -.212E+02 0.147E+02 0.213E+02
   -.553E+02 0.513E+02 -.364E+03   0.371E+02 -.330E+02 0.383E+03   0.183E+02 -.184E+02 -.192E+02
   -.637E+02 0.207E+01 0.358E+03   0.396E+02 -.116E+02 -.377E+03   0.242E+02 0.952E+01 0.188E+02
   0.130E+03 0.154E+03 -.375E+03   -.149E+03 -.142E+03 0.404E+03   0.189E+02 -.115E+02 -.291E+02
   -.927E+02 0.577E+02 0.146E+03   0.722E+02 -.626E+02 -.151E+03   0.205E+02 0.485E+01 0.464E+01
   0.955E+02 0.117E+03 -.330E+03   -.113E+03 -.104E+03 0.353E+03   0.177E+02 -.137E+02 -.225E+02
   0.114E+03 0.160E+03 0.432E+03   -.118E+03 -.169E+03 -.456E+03   0.396E+01 0.875E+01 0.245E+02
   -.147E+03 -.633E+02 -.239E+03   0.144E+03 0.612E+02 0.261E+03   0.282E+01 0.214E+01 -.222E+02
   -.212E+02 -.214E+03 -.169E+03   0.150E+02 0.217E+03 0.181E+03   0.630E+01 -.259E+01 -.122E+02
   0.354E+03 0.122E+03 0.149E+03   -.377E+03 -.151E+03 -.152E+03   0.233E+02 0.292E+02 0.252E+01
   -.710E+02 0.497E+03 0.722E+02   0.893E+02 -.524E+03 -.683E+02   -.183E+02 0.270E+02 -.382E+01
   -.363E+03 -.266E+03 0.750E+02   0.370E+03 0.294E+03 -.680E+02   -.680E+01 -.278E+02 -.698E+01
   0.367E+03 -.195E+02 0.991E+02   -.393E+03 -.211E+01 -.947E+02   0.264E+02 0.217E+02 -.444E+01
   -.187E+03 0.348E+03 0.203E+02   0.220E+03 -.365E+03 -.132E+02   -.331E+02 0.165E+02 -.713E+01
   0.381E+03 -.124E+03 -.923E+02   -.405E+03 0.112E+03 0.117E+03   0.250E+02 0.114E+02 -.245E+02
   -.689E+02 0.384E+03 -.783E+02   0.910E+02 -.403E+03 0.958E+02   -.222E+02 0.191E+02 -.175E+02
   0.131E+03 -.393E+03 0.759E+02   -.155E+03 0.406E+03 -.968E+02   0.246E+02 -.136E+02 0.209E+02
   -.402E+03 0.110E+03 -.610E+01   0.429E+03 -.982E+02 -.811E+01   -.263E+02 -.118E+02 0.143E+02
   0.202E+03 -.333E+03 -.744E+02   -.238E+03 0.345E+03 0.721E+02   0.357E+02 -.127E+02 0.234E+01
   0.650E+02 -.396E+03 0.254E+02   -.920E+02 0.414E+03 -.402E+02   0.271E+02 -.185E+02 0.149E+02
   -.341E+03 -.296E+03 -.239E+03   0.356E+03 0.314E+03 0.255E+03   -.152E+02 -.179E+02 -.159E+02
   -.398E+03 0.613E+01 -.235E+02   0.427E+03 0.119E+02 0.129E+02   -.290E+02 -.181E+02 0.106E+02
   0.302E+03 0.321E+03 -.224E+02   -.309E+03 -.351E+03 0.126E+02   0.790E+01 0.301E+02 0.983E+01
   0.140E+03 0.181E+03 0.116E+03   -.141E+03 -.184E+03 -.125E+03   0.107E+01 0.268E+01 0.893E+01
   0.560E+02 0.203E+03 0.145E+03   -.785E+02 -.196E+03 -.142E+03   0.225E+02 -.762E+01 -.324E+01
   -.105E+03 -.261E+03 -.244E+03   0.115E+03 0.270E+03 0.252E+03   -.961E+01 -.971E+01 -.793E+01
   -.858E+02 -.424E+03 -.444E+03   0.900E+02 0.437E+03 0.463E+03   -.426E+01 -.136E+02 -.194E+02
   0.288E+03 0.244E+03 -.347E+03   -.316E+03 -.229E+03 0.368E+03   0.277E+02 -.153E+02 -.206E+02
   -.140E+03 0.246E+03 0.396E+03   0.128E+03 -.254E+03 -.424E+03   0.121E+02 0.743E+01 0.283E+02
   -.128E+03 -.258E+03 0.436E+03   0.136E+03 0.256E+03 -.465E+03   -.810E+01 0.227E+01 0.293E+02
   0.393E+02 0.232E+03 -.381E+03   -.461E+02 -.233E+03 0.411E+03   0.684E+01 0.487E+00 -.305E+02
   0.720E+02 0.404E+03 0.279E+03   -.734E+02 -.423E+03 -.292E+03   0.133E+01 0.200E+02 0.122E+02
   0.171E+03 0.101E+03 -.287E+03   -.187E+03 -.111E+03 0.319E+03   0.153E+02 0.968E+01 -.320E+02
   -.135E+03 -.139E+03 0.344E+03   0.152E+03 0.118E+03 -.368E+03   -.168E+02 0.205E+02 0.245E+02
   -.339E+03 -.832E+02 0.437E+03   0.357E+03 0.838E+02 -.461E+03   -.181E+02 -.639E+00 0.240E+02
   0.221E+02 -.174E+03 -.369E+03   0.236E+01 0.180E+03 0.397E+03   -.245E+02 -.612E+01 -.281E+02
   0.950E+02 0.312E+03 0.426E+03   -.102E+03 -.327E+03 -.448E+03   0.750E+01 0.153E+02 0.224E+02
   0.227E+03 -.881E+02 0.402E+03   -.216E+03 0.110E+03 -.420E+03   -.107E+02 -.219E+02 0.180E+02
   -.213E+03 0.585E+02 -.391E+03   0.202E+03 -.775E+02 0.411E+03   0.114E+02 0.191E+02 -.198E+02
   0.237E+03 -.601E+02 0.286E+03   -.235E+03 0.864E+02 -.302E+03   -.168E+01 -.264E+02 0.160E+02
   0.529E+02 0.421E+02 0.315E+03   -.334E+02 -.230E+02 -.329E+03   -.195E+02 -.191E+02 0.138E+02
   -.853E+02 -.476E+02 -.344E+03   0.700E+02 0.288E+02 0.363E+03   0.154E+02 0.187E+02 -.192E+02
   -.213E+03 0.925E+02 -.290E+03   0.212E+03 -.119E+03 0.306E+03   0.121E+01 0.263E+02 -.153E+02
   0.341E+03 -.348E+03 0.131E+03   -.362E+03 0.364E+03 -.140E+03   0.213E+02 -.166E+02 0.848E+01
   0.259E+03 -.516E+03 0.915E+02   -.268E+03 0.535E+03 -.963E+02   0.820E+01 -.188E+02 0.474E+01
   0.134E+03 0.352E+03 -.164E+03   -.133E+03 -.361E+03 0.158E+03   -.111E+01 0.839E+01 0.572E+01
   -.402E+03 0.229E+02 -.185E+03   0.419E+03 -.244E+02 0.180E+03   -.169E+02 0.152E+01 0.512E+01
   0.123E+03 0.153E+03 -.702E+02   -.128E+03 -.149E+03 0.435E+02   0.482E+01 -.336E+01 0.268E+02
   0.285E+03 0.228E+03 -.102E+03   -.307E+03 -.242E+03 0.793E+02   0.212E+02 0.137E+02 0.224E+02
   -.307E+03 -.502E+02 -.709E+02   0.325E+03 0.569E+02 0.466E+02   -.178E+02 -.677E+01 0.244E+02
   -.319E+03 -.300E+02 -.363E+02   0.334E+03 0.428E+02 0.730E+01   -.150E+02 -.129E+02 0.290E+02
   0.124E+03 -.249E+03 -.451E+02   -.131E+03 0.259E+03 0.174E+02   0.669E+01 -.103E+02 0.277E+02
   0.446E+03 0.263E+02 0.768E+02   -.463E+03 -.351E+02 -.506E+02   0.165E+02 0.887E+01 -.263E+02
   -.177E+03 0.362E+03 0.404E+02   0.184E+03 -.375E+03 -.129E+02   -.691E+01 0.136E+02 -.276E+02
   0.240E+03 0.168E+02 0.197E+03   -.248E+03 -.199E+02 -.194E+03   0.851E+01 0.305E+01 -.305E+01
   0.283E+03 0.323E+02 0.205E+01   -.311E+03 -.436E+02 -.626E+01   0.280E+02 0.113E+02 0.422E+01
   -.288E+03 0.358E+03 -.107E+03   0.303E+03 -.376E+03 0.114E+03   -.152E+02 0.181E+02 -.782E+01
   -.179E+03 0.450E+03 -.570E+02   0.186E+03 -.473E+03 0.629E+02   -.732E+01 0.232E+02 -.585E+01
   -.267E+03 -.328E+03 0.915E+02   0.279E+03 0.334E+03 -.671E+02   -.118E+02 -.601E+01 -.245E+02
   -.273E+03 -.262E+03 0.845E+02   0.293E+03 0.276E+03 -.637E+02   -.201E+02 -.141E+02 -.208E+02
   0.399E+02 -.312E+02 -.103E+03   -.483E+02 0.214E+02 0.106E+03   0.843E+01 0.984E+01 -.342E+01
 -----------------------------------------------------------------------------------------------
   0.714E-01 -.419E+01 0.834E+01   -.103E-11 0.199E-12 -.200E-11   -.842E-01 0.460E+01 -.847E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04573      8.02822      9.61753         0.004642      0.023892     -0.008538
     -1.35969      5.19725      7.70122         0.003584      0.006435     -0.015103
     12.09841      2.88933      1.48155        -0.024396      0.005506      0.020842
      3.10343      7.83864      7.89178        -0.001346     -0.015409      0.021289
      3.97513      3.98918      6.25384         0.002205      0.014906     -0.005435
     -1.27832     10.44175     10.87763         0.012917      0.046562      0.047386
      8.43642      6.71227      3.12520        -0.011123      0.027079      0.002191
      8.34602      1.50414      3.11722        -0.006509     -0.016952     -0.012972
      8.56590      9.10936     12.78574        -0.044656      0.017862     -0.004148
     -3.77291     11.50898     12.67932         0.019146      0.012316      0.008539
      5.52539      8.87277     12.61875         0.000210     -0.004669      0.009714
      8.48732      9.30206      1.70472        -0.010484      0.022690      0.016943
      1.61437      2.84124      1.56147         0.008688     -0.002939     -0.009005
     -1.38739      2.58401     12.56652        -0.006301     -0.005759      0.017646
      9.83323      4.17838      3.24478         0.019961      0.032689      0.019740
      5.36813      1.38467      3.00954        -0.012028      0.012591     -0.002648
      1.62204      5.11760     10.94964        -0.007186      0.036655     -0.050346
      8.59816      1.29876      6.15877         0.007888      0.006351     -0.002731
     -1.33850     10.56997      7.75574         0.006619      0.003296     -0.014658
      5.45750      6.79974      3.14271         0.024313     -0.025401     -0.019326
      1.77319     10.60792     10.93650         0.026264      0.008726      0.014850
     -2.78104      7.78788     10.76894        -0.037868      0.028896      0.038863
      8.48041      6.54768      6.33548        -0.013095     -0.013688     -0.000470
     -1.46643      5.02774     10.85279         0.026454     -0.034472     -0.003446
      5.49981      1.43248      6.25917         0.017213      0.014922     -0.016080
      5.45848      6.66450      6.40146        -0.006371     -0.008193      0.001777
     -2.88116      7.80181      7.58826        -0.006799     -0.045353     -0.015555
      3.83268      4.11742      3.09045        -0.019813      0.016098     -0.000040
      3.19319      7.80797     11.02672         0.000295      0.001459      0.024785
     10.09509      4.06515      6.39633         0.001156      0.003444      0.006658
      2.95055      0.11386      1.80668         0.003652      0.016480     -0.009968
      1.66058      5.17066      7.73432        -0.006881     -0.004916     -0.021924
      1.80506     10.52486      7.72873         0.012197      0.012617     -0.014478
      1.86192      2.63074     12.61975         0.011034     -0.042687     -0.003389
      5.26174      9.32132      1.55569         0.011091      0.022976      0.005486
      4.21169     11.70905     12.36429        -0.039219     -0.030224      0.012181
     10.72877      0.27682      1.38625         0.000469     -0.003769     -0.010843
     11.97123      1.13494      1.44048         0.019501     -0.000743     -0.003474
     -1.30935      8.75928     10.76056        -0.014679     -0.010826      0.000709
     -0.05069      5.29744     11.34284        -0.019812      0.003985      0.004330
     -1.87540      6.62711      7.15971        -0.004892      0.010216      0.007718
      2.22491      6.55423      7.32964         0.001004      0.006569      0.005024
      6.93592      1.65749      6.71311        -0.012435     -0.007029     -0.004194
      5.00969     10.47095     12.07118        -0.004872     -0.003999     -0.013334
      6.69468      9.72151      1.69579        -0.009984      0.004637      0.017511
     -5.17809     10.52515     12.63740        -0.009561     -0.002980     -0.000842
      8.49282      3.07912      3.22613        -0.009353     -0.001153     -0.004757
      4.87339      5.24557      6.76571        -0.004279     -0.017063      0.003343
      4.72580      3.00144      2.59793         0.016635     -0.016736     -0.007848
      2.40173      9.03131     11.41083         0.006285     -0.023648     -0.007154
      0.36350     10.33408      7.32112         0.003803     -0.005632     -0.013537
      9.18382      5.09019      7.08115        -0.007984      0.010703      0.007475
      0.33793      2.52589     12.49720        -0.021912     -0.010685     -0.016844
      2.12825      1.33819      2.23527         0.012348     -0.013403      0.000631
      6.96211      6.53625      2.44438        -0.009108     -0.004649      0.014724
     11.18097      3.29254      2.68055         0.006605      0.013690     -0.001749
     -2.40569     10.90499     11.87071         0.018111     -0.035831     -0.025454
     -1.94468      3.66287     11.28860        -0.007427     -0.007956     -0.020049
     -2.17293      3.96726      7.04312         0.007045     -0.009426      0.018797
      4.55575      7.66517      7.17106         0.011529     -0.002234     -0.007564
      4.87091      0.18541      6.83542        -0.010556     -0.008332      0.001024
      4.56181      7.77581     11.64145        -0.003593     -0.010112      0.008183
      4.75838      8.32169      2.57892        -0.002958      0.004232      0.004041
      4.26309      0.13136      2.60366         0.021164     -0.003577     -0.013842
     -4.13186      7.64298      6.74734        -0.002442      0.012238     -0.004108
      2.34197      3.77519     11.70799         0.004785     -0.011049     -0.000919
      2.40816      4.02489      2.60508         0.010555      0.010800      0.005043
      2.90054     11.76689     11.62069        -0.008070      0.006539      0.005675
      8.85832      8.25178      2.99709        -0.012922      0.018206     -0.003697
      2.47451     11.66432      6.99879        -0.022268     -0.032741      0.006110
      2.48166      4.13059      6.93796        -0.003358     -0.004329     -0.004368
     -4.08771      8.34482     11.61649         0.057400     -0.038030     -0.015740
      9.51194      0.84293      2.04565        -0.000245      0.026711     -0.004856
     -0.06147      2.98658      1.64791         0.005741     -0.002115     -0.010990
      0.18561     10.86183     11.39645        -0.050297     -0.035940     -0.002650
     -2.39906      6.12567     11.24919        -0.024160      0.024011      0.003942
      0.22162      5.04835      7.20633         0.010816      0.000151     -0.002160
      2.55477      9.20743      7.26862        -0.003413     -0.004784     -0.000493
      4.64278      2.64911      6.83733         0.003782     -0.009421      0.004816
      7.12243      8.49177     12.40364         0.012701      0.007268      0.023033
      4.36398     10.63509      1.92323        -0.010189      0.002105      0.008168
      2.51574      1.36464     12.13251        -0.005294      0.014391     -0.008018
      9.51065      5.68562      2.52527         0.021086      0.019856      0.001772
      6.83139      6.76496      7.00208         0.009686     -0.002654      0.000490
      6.95355      1.06584      2.47625         0.034197      0.035314      0.007002
     -2.18587      9.10335      7.25713         0.006193      0.016354     -0.009927
      2.45005      6.55009     11.38898        -0.022443     -0.018113     -0.004975
      4.36307      5.49149      2.78739         0.007860      0.010056     -0.002915
     11.68715      1.20202     12.25152         0.019716      0.026602     -0.017738
     -4.49544     10.62397      2.06251        -0.006721     -0.013963      0.020815
      9.60971      2.65008      6.65151        -0.003095     -0.007612      0.009740
     11.66018      3.21250     14.16374         0.018185     -0.024593     -0.004384
     -1.52314     10.98887      9.37508        -0.011256     -0.015379     -0.011943
     -1.38353      4.97448      9.28009        -0.000440      0.003520      0.010946
      3.42756      7.79339      9.45879         0.004303     -0.003861     -0.036778
      5.36191      1.50880      4.76907         0.002432     -0.008912      0.017311
      4.83623      8.93628      0.15223         0.009916      0.005193     -0.008489
      3.28756      0.21031      0.32969        -0.004135     -0.010176      0.026543
     10.34389      4.39120      4.96172         0.014587      0.008715     -0.031969
      5.31238      6.90989      4.93343        -0.000833     -0.005069     -0.004762
     -3.18615      7.59069      9.04589        -0.015695     -0.004944     -0.005154
      1.78731      4.88510      9.19207        -0.002030     -0.007728      0.032828
      3.76269      3.99983      4.68098         0.008179     -0.000390      0.006516
      3.74674     11.62008     13.91127         0.011813      0.002361      0.004227
     -4.78213      8.55980      0.06647        -0.013178      0.001945     -0.005100
      8.65492      0.80401      4.53098         0.024861      0.017586      0.021468
      2.04398     10.65977      9.21020        -0.001769      0.011821     -0.020477
      2.25731      2.97927     14.05376        -0.007293      0.004713      0.016630
      8.21406      6.34122      4.70070        -0.003796     -0.022691      0.008878
 -----------------------------------------------------------------------------------
    total drift:                               -0.012759      0.409392     -0.135182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.03446310 eV

  energy  without entropy=    -1004.03446310  energy(sigma->0) =    -1004.03446310
 
 d Force = 0.3983349E-03[ 0.356E-03, 0.441E-03]  d Energy = 0.3176950E-03 0.806E-04
 d Force =-0.5902123E-01[-0.584E-01,-0.596E-01]  d Ewald  =-0.1414460E+00 0.824E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.3317: real time      2.3376


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -0.13662      0.11725      0.04602
      0.11677      0.21991     -0.10556
      0.04646     -0.10560     -0.07400
  FORCES: max atom, RMS     0.070632    0.027703
  FORCE total and by dimension    0.289226    0.057400
  Stress total and by dimension    0.355603    0.219911
 Conjugate gradient step on ions:
 trial-energy change:   -0.000318  1 .order   -0.000406   -0.000449   -0.000362
  (g-gl).g = 0.576E-02      g.g   = 0.504E-02  gl.gl    = 0.377E-02
 g(Force)  = 0.497E-02   g(Stress)= 0.752E-04 ortho     =-0.598E-03
 gamma     =   1.52692
 trial     =   0.10866
 opt step  =   0.43462  (harmonic =   0.56485) maximal distance =0.00357143
 next E    = -1004.035312   (d E  =  -0.00117)


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time    229.5670: real time    230.1887
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56554. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7455. kBytes
   fftplans  :       1695. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :       9984. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4808.810
                            User time (sec):     4772.064
                          System time (sec):       36.746
                         Elapsed time (sec):     4822.373
  
                   Maximum memory used (kb):      367664.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6283089
                          Major page faults:            0
                 Voluntary context switches:        72748
