 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.04  15:26:48
 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  0.674  0.319  0.263-  47 2.12   9 2.85
   2  0.320  0.871  0.784-  75 1.57  93 1.59  57 1.64  39 1.65
   3  0.660  0.551  0.453-  84 1.58  60 1.59 100 1.61  48 1.68
   4  0.347  0.452  0.779-  66 1.58  40 1.60 102 1.63  87 1.67   8 3.12
   5  0.676  0.126  0.455-  43 1.57 106 1.62  70 1.65  91 1.66   9 3.12
   6  0.337  0.891  0.547-  86 1.58  61 1.58  93 1.62  51 1.68
   7  0.661  0.551  0.214-  63 1.58  88 1.59 100 1.60  55 1.70
   8  0.334  0.454  0.545-  42 1.58 102 1.60  71 1.65  77 1.66   4 3.12
   9  0.668  0.114  0.221-  47 1.61 106 1.61  73 1.64  85 1.64   1 2.85   5 3.12
  10  0.008  0.224  0.117-  56 1.68  92 1.74  74 1.75  38 1.78
  11  0.116  0.448  0.786-  40 1.71  58 1.73  76 1.75  94 1.77
  12  0.552  0.680  0.536-  60 1.70  42 1.74  78 1.76  95 1.77
  13  0.450  0.126  0.465-  61 1.71  43 1.74  79 1.76  96 1.77
  14  0.784  0.011  0.879-  68 1.67  89 1.74 104 1.75  44 1.80
  15  0.893  0.345  0.205-  56 1.67  99 1.78  83 1.78  47 1.78
  16  0.123  0.673  0.536-  65 1.67  86 1.71 101 1.77  41 1.82
  17  0.455  0.326  0.208-  88 1.70  67 1.73 103 1.74  49 1.78
  18  0.769  0.781  0.120-  63 1.69  81 1.74  97 1.75  45 1.78
  19  0.228  0.992  0.113-  54 1.72  90 1.74  98 1.74  64 1.74
  20  0.548  0.896  0.796-  68 1.67  75 1.72 107 1.77  50 1.80
  21  0.991  0.768  0.883-  72 1.73  80 1.74  46 1.75 105 1.75
  22  0.231  0.226  0.880-  66 1.71 108 1.73  53 1.75  82 1.75
  23  0.881  0.555  0.464-  65 1.67  84 1.71 109 1.78  52 1.81
  24  0.108  0.442  0.548-  41 1.50  94 1.50  77 1.54  59 1.59
  25  0.994  0.773  0.115-  90 1.50  45 1.51 105 1.52  69 1.58
  26  0.219  0.996  0.878-  82 1.51  98 1.52  46 1.53  57 1.54
  27  0.441  0.097  0.223-  96 1.51  64 1.52  49 1.53  85 1.56
  28  0.772  0.782  0.879-  44 1.51  97 1.51  80 1.51  62 1.59
  29  0.558  0.677  0.779-  95 1.50  50 1.50  87 1.53  62 1.59
  30  0.896  0.338  0.449-  99 1.50  52 1.50  91 1.54  59 1.60
  31  0.010  0.217  0.876-  92 1.52  89 1.52  58 1.53  53 1.53
  32  0.561  0.904  0.551- 107 1.50  78 1.51  51 1.54  70 1.56
  33  0.106  0.660  0.780- 101 1.50  76 1.51  72 1.53  39 1.57
  34  0.221  0.213  0.123-  74 1.52 108 1.52  67 1.52  54 1.54
  35  0.787  0.009  0.123- 104 1.51  38 1.52  81 1.52  73 1.57
  36  0.881  0.559  0.218- 109 1.49  83 1.51  55 1.53  69 1.59
  37  0.440  0.339  0.450- 103 1.50  79 1.51  48 1.54  71 1.56
  38  0.892  0.102  0.168-  35 1.52  10 1.78
  39  0.211  0.759  0.829-  33 1.57   2 1.65
  40  0.252  0.483  0.799-   4 1.60  11 1.71
  41  0.133  0.551  0.503-  24 1.50  16 1.82
  42  0.416  0.578  0.511-   8 1.58  12 1.74
  43  0.587  0.160  0.485-   5 1.57  13 1.74
  44  0.794  0.893  0.840-  28 1.51  14 1.80
  45  0.905  0.803  0.138-  25 1.51  18 1.78
  46  0.097  0.905  0.867-  26 1.53  21 1.75
  47  0.752  0.241  0.188-   9 1.61  15 1.78   1 2.12
  48  0.543  0.439  0.494-  37 1.54   3 1.68
  49  0.462  0.206  0.174-  27 1.53  17 1.78
  50  0.538  0.764  0.826-  29 1.50  20 1.80
  51  0.457  0.899  0.506-  32 1.54   6 1.68
  52  0.878  0.427  0.495-  30 1.50  23 1.81
  53  0.109  0.212  0.830-  31 1.53  22 1.75
  54  0.206  0.098  0.153-  34 1.54  19 1.72
  55  0.780  0.557  0.172-  36 1.53   7 1.70
  56  0.994  0.334  0.146-  15 1.67  10 1.68
  57  0.294  0.972  0.807-  26 1.54   2 1.64
  58  0.021  0.330  0.852-  31 1.53  11 1.73
  59  0.005  0.344  0.493-  24 1.59  30 1.60
  60  0.649  0.657  0.481-   3 1.59  12 1.70
  61  0.351  0.010  0.527-   6 1.58  13 1.71
  62  0.668  0.686  0.824-  29 1.59  28 1.59
  63  0.673  0.666  0.182-   7 1.58  18 1.69
  64  0.339  0.999  0.178-  27 1.52  19 1.74
  65  0.002  0.661  0.501-  23 1.67  16 1.67
  66  0.339  0.349  0.838-   4 1.58  22 1.71
  67  0.328  0.305  0.166-  34 1.52  17 1.73
  68  0.665  0.002  0.840-  14 1.67  20 1.67
  69  0.982  0.677  0.188-  25 1.58  36 1.59
  70  0.662  0.019  0.521-  32 1.56   5 1.65
  71  0.341  0.357  0.478-  37 1.56   8 1.65
  72  0.008  0.676  0.807-  33 1.53  21 1.73
  73  0.687  0.024  0.158-  35 1.57   9 1.64
  74  0.124  0.222  0.165-  34 1.52  10 1.75
  75  0.427  0.888  0.839-   2 1.57  20 1.72
  76  0.091  0.554  0.827-  33 1.51  11 1.75
  77  0.202  0.417  0.525-  24 1.54   8 1.66
  78  0.578  0.814  0.504-  32 1.51  12 1.76
  79  0.423  0.233  0.499-  37 1.51  13 1.76
  80  0.865  0.759  0.852-  28 1.51  21 1.74
  81  0.765  0.897  0.164-  35 1.52  18 1.74
  82  0.235  0.107  0.843-  26 1.51  22 1.75
  83  0.904  0.474  0.169-  36 1.51  15 1.78
  84  0.759  0.545  0.505-   3 1.58  23 1.71
  85  0.539  0.077  0.194-  27 1.56   9 1.64
  86  0.240  0.788  0.492-   6 1.58  16 1.71
  87  0.469  0.560  0.812-  29 1.53   4 1.67
  88  0.563  0.446  0.162-   7 1.59  17 1.70
  89  0.903  0.126  0.832-  31 1.52  14 1.74
  90  0.108  0.867  0.139-  25 1.50  19 1.74
  91  0.804  0.222  0.483-  30 1.54   5 1.66
  92  0.009  0.201  0.989-  31 1.52  10 1.74
  93  0.329  0.865  0.666-   2 1.59   6 1.62
  94  0.080  0.427  0.658-  24 1.50  11 1.77
  95  0.572  0.685  0.667-  29 1.50  12 1.77
  96  0.429  0.099  0.335-  27 1.51  13 1.77
  97  0.745  0.766  0.990-  28 1.51  18 1.75
  98  0.257  0.999  0.985-  26 1.52  19 1.74
  99  0.910  0.346  0.337-  30 1.50  15 1.78
 100  0.661  0.538  0.333-   7 1.60   3 1.61
 101  0.125  0.663  0.668-  33 1.50  16 1.77
 102  0.353  0.433  0.659-   8 1.60   4 1.63
 103  0.444  0.333  0.338-  37 1.50  17 1.74
 104  0.791  0.009  0.010-  35 1.51  14 1.75
 105  0.986  0.730  0.009-  25 1.52  21 1.75
 106  0.677  0.093  0.339-   9 1.61   5 1.62
 107  0.551  0.895  0.663-  32 1.50  20 1.77
 108  0.227  0.222  0.009-  34 1.52  22 1.73
 109  0.880  0.555  0.330-  36 1.49  23 1.78
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.9281380790
 B/A-ratio  =     0.9946105252
 C/A-ratio  =     0.9573880219
 COS(alpha) =     0.0002004591
 COS(beta)  =     0.0123151386
 COS(gamma) =     0.5013955478
  
  Lattice vectors:
  
 A1 = (   6.9722944275,  12.0571148349,   0.0782471882)
 A2 = (  -6.8987784200,  12.0130961812,   0.0007224254)
 A3 = (   0.0875326607,   0.0525480993,  13.3342417242)


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 :    2225.8843

  direct lattice vectors                    reciprocal lattice vectors
    13.871072848  0.044018654  0.077524763     0.071964879  0.041327415 -0.000635278
    -6.898778420 12.013096181  0.000722425    -0.000261865  0.083092125 -0.000325734
     0.087532661  0.052548099 13.334241724    -0.000418387 -0.000244778  0.074998602

  length of vectors
    13.871359330 13.853072730 13.334632564     0.082989774  0.083093176  0.075000168

  position of ions in fractional coordinates (direct lattice)
     0.674026254  0.318972526  0.262537018
     0.320312187  0.871350467  0.784462790
     0.660217195  0.551165069  0.453266070
     0.347261683  0.452094123  0.778717694
     0.676116790  0.125833819  0.454557412
     0.337429703  0.891031142  0.546684589
     0.661186749  0.550988920  0.213966162
     0.334154115  0.453981549  0.545075042
     0.667902245  0.114281309  0.221126464
     0.008433672  0.223604745  0.117195631
     0.116163138  0.448154505  0.786479946
     0.551889427  0.680467523  0.535712565
     0.449965455  0.126088851  0.464995302
     0.783515351  0.011362664  0.879393862
     0.893479628  0.345200355  0.205039297
     0.122605965  0.673459387  0.536099172
     0.454667261  0.325807433  0.208246213
     0.769199506  0.780825204  0.119797895
     0.228034469  0.992453190  0.112942405
     0.548275372  0.896119852  0.796343713
     0.990640659  0.768082211  0.882994149
     0.231128111  0.226241094  0.879863269
     0.880733453  0.554912038  0.463806119
     0.108247951  0.442276194  0.548233244
     0.994476602  0.773085467  0.115304735
     0.218724217  0.996348859  0.877583259
     0.441089475  0.097070091  0.222783615
     0.772096216  0.781633287  0.879382276
     0.557527733  0.676565660  0.778928227
     0.895619810  0.338147584  0.448542193
     0.010149002  0.217440399  0.876349874
     0.560624992  0.904242016  0.551178665
     0.106094663  0.660196587  0.779725428
     0.221218354  0.212547802  0.122856611
     0.786889400  0.008847274  0.123320585
     0.881183165  0.558504600  0.218433758
     0.439731579  0.339123954  0.450254082
     0.891828890  0.102062117  0.167702090
     0.210584114  0.758723729  0.828583024
     0.252428804  0.483301687  0.799314428
     0.132775747  0.551437288  0.503341954
     0.416106766  0.577839610  0.510603175
     0.586835237  0.159630581  0.484973592
     0.793782955  0.892688103  0.840357780
     0.905465821  0.803081934  0.138218891
     0.097366537  0.905310369  0.867255272
     0.752489503  0.240505525  0.187552802
     0.543219697  0.438682270  0.493882582
     0.462436376  0.205972766  0.174018534
     0.538096452  0.764232989  0.825760718
     0.456700114  0.899361881  0.505646681
     0.877960231  0.426506136  0.495364863
     0.108815836  0.211856898  0.829807970
     0.205935908  0.098423296  0.152609770
     0.779738508  0.556655898  0.171643585
     0.994327390  0.333797152  0.146437278
     0.293597376  0.972289170  0.807398011
     0.021051254  0.330320180  0.851780582
     0.004929813  0.344206659  0.492925605
     0.648936487  0.656525652  0.480598091
     0.351465047  0.010094435  0.526898925
     0.667561221  0.685731335  0.823805749
     0.672520642  0.666202198  0.181516992
     0.339367231  0.998841215  0.177680500
     0.001671503  0.661227838  0.500686602
     0.338993253  0.349149932  0.837872237
     0.328238631  0.304967201  0.165800837
     0.665359834  0.002328455  0.840277446
     0.982252392  0.677243802  0.187565975
     0.661710796  0.018812521  0.520852092
     0.340550812  0.357231536  0.478070119
     0.007826967  0.676305181  0.807165988
     0.686656720  0.023787001  0.157604883
     0.124312376  0.222035360  0.165368855
     0.426924568  0.888239553  0.839199107
     0.090707546  0.553836895  0.826758172
     0.202498254  0.417173047  0.524866651
     0.577519976  0.814366089  0.504050874
     0.423156912  0.233409757  0.498895464
     0.865257638  0.759048310  0.851907425
     0.764910326  0.897030976  0.163561848
     0.235086512  0.107072683  0.843195341
     0.904079907  0.473841471  0.169478261
     0.759156574  0.545256934  0.504725763
     0.539415903  0.077402920  0.194343524
     0.240226284  0.788113754  0.492467868
     0.468620269  0.559857746  0.811901635
     0.562773678  0.445942487  0.161821646
     0.903305880  0.125590674  0.832403966
     0.108482476  0.866968479  0.138734247
     0.804122418  0.221708264  0.483147173
     0.009331262  0.201462327  0.989038919
     0.329341274  0.864510765  0.665913569
     0.079550807  0.427257834  0.658282635
     0.571559050  0.685327456  0.667049009
     0.428725181  0.099225023  0.335161155
     0.745064255  0.766110020  0.990469945
     0.256648034  0.999073897  0.984872947
     0.910278441  0.345659201  0.336991133
     0.660810731  0.537545749  0.333161334
     0.124677309  0.662691237  0.668404055
     0.353177573  0.432681509  0.659043408
     0.444332348  0.333412495  0.338036387
     0.790910205  0.009495675  0.010304831
     0.986037505  0.730280782  0.008976881
     0.677125433  0.092592054  0.338525007
     0.551349286  0.895193416  0.663378325
     0.226535980  0.222210121  0.009212059
     0.879511416  0.554632745  0.330135622

  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)
     0.071964879  0.041327415 -0.000635278     1.000000000 -0.000000000 -0.000000000
    -0.000261865  0.083092125 -0.000325734     0.000000000  1.000000000 -0.000000000
    -0.000418387 -0.000244778  0.074998602     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.082989774  0.083093176  0.075000168

  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 = 564480
   max r-space proj   IRMAX =   2640   max aug-charges    IRDMAX=   9549
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   80
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  160
   support grid    NGXF=   168 NGYF=  168 NGZF=  160
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.07, 10.08,  9.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.13, 20.16, 19.95 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.  27.70 27.67 26.63*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=  -0.440E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.42       137.81
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.149720  2.172656 17.984945  1.321856
  Thomas-Fermi vector in A             =   2.286388
 
 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 :     2225.88
      direct lattice vectors                 reciprocal lattice vectors
    13.871072848  0.044018654  0.077524763     0.071964879  0.041327415 -0.000635278
    -6.898778420 12.013096181  0.000722425    -0.000261865  0.083092125 -0.000325734
     0.087532661  0.052548099 13.334241724    -0.000418387 -0.000244778  0.074998602

  length of vectors
    13.871359330 13.853072730 13.334632564     0.082989774  0.083093176  0.075000168


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2226.58
      direct lattice vectors                 reciprocal lattice vectors
    13.866553463  0.045030494  0.075936253     0.071985280  0.041303512 -0.000627491
    -6.895686777 12.018082312  0.001691880    -0.000267920  0.083054271 -0.000327213
     0.085947942  0.052820426 13.336686669    -0.000409835 -0.000245710  0.074984757

  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) 
   0.67402625  0.31897253  0.26253702
   0.32031219  0.87135047  0.78446279
   0.66021720  0.55116507  0.45326607
   0.34726168  0.45209412  0.77871769
   0.67611679  0.12583382  0.45455741
   0.33742970  0.89103114  0.54668459
   0.66118675  0.55098892  0.21396616
   0.33415412  0.45398155  0.54507504
   0.66790224  0.11428131  0.22112646
   0.00843367  0.22360475  0.11719563
   0.11616314  0.44815451  0.78647995
   0.55188943  0.68046752  0.53571257
   0.44996546  0.12608885  0.46499530
   0.78351535  0.01136266  0.87939386
   0.89347963  0.34520035  0.20503930
   0.12260597  0.67345939  0.53609917
   0.45466726  0.32580743  0.20824621
   0.76919951  0.78082520  0.11979789
   0.22803447  0.99245319  0.11294241
   0.54827537  0.89611985  0.79634371
   0.99064066  0.76808221  0.88299415
   0.23112811  0.22624109  0.87986327
   0.88073345  0.55491204  0.46380612
   0.10824795  0.44227619  0.54823324
   0.99447660  0.77308547  0.11530474
   0.21872422  0.99634886  0.87758326
   0.44108948  0.09707009  0.22278362
   0.77209622  0.78163329  0.87938228
   0.55752773  0.67656566  0.77892823
   0.89561981  0.33814758  0.44854219
   0.01014900  0.21744040  0.87634987
   0.56062499  0.90424202  0.55117867
   0.10609466  0.66019659  0.77972543
   0.22121835  0.21254780  0.12285661
   0.78688940  0.00884727  0.12332059
   0.88118317  0.55850460  0.21843376
   0.43973158  0.33912395  0.45025408
   0.89182889  0.10206212  0.16770209
   0.21058411  0.75872373  0.82858302
   0.25242880  0.48330169  0.79931443
   0.13277575  0.55143729  0.50334195
   0.41610677  0.57783961  0.51060318
   0.58683524  0.15963058  0.48497359
   0.79378295  0.89268810  0.84035778
   0.90546582  0.80308193  0.13821889
   0.09736654  0.90531037  0.86725527
   0.75248950  0.24050552  0.18755280
   0.54321970  0.43868227  0.49388258
   0.46243638  0.20597277  0.17401853
   0.53809645  0.76423299  0.82576072
   0.45670011  0.89936188  0.50564668
   0.87796023  0.42650614  0.49536486
   0.10881584  0.21185690  0.82980797
   0.20593591  0.09842330  0.15260977
   0.77973851  0.55665590  0.17164359
   0.99432739  0.33379715  0.14643728
   0.29359738  0.97228917  0.80739801
   0.02105125  0.33032018  0.85178058
   0.00492981  0.34420666  0.49292561
   0.64893649  0.65652565  0.48059809
   0.35146505  0.01009444  0.52689892
   0.66756122  0.68573134  0.82380575
   0.67252064  0.66620220  0.18151699
   0.33936723  0.99884122  0.17768050
   0.00167150  0.66122784  0.50068660
   0.33899325  0.34914993  0.83787224
   0.32823863  0.30496720  0.16580084
   0.66535983  0.00232846  0.84027745
   0.98225239  0.67724380  0.18756597
   0.66171080  0.01881252  0.52085209
   0.34055081  0.35723154  0.47807012
   0.00782697  0.67630518  0.80716599
   0.68665672  0.02378700  0.15760488
   0.12431238  0.22203536  0.16536885
   0.42692457  0.88823955  0.83919911
   0.09070755  0.55383690  0.82675817
   0.20249825  0.41717305  0.52486665
   0.57751998  0.81436609  0.50405087
   0.42315691  0.23340976  0.49889546
   0.86525764  0.75904831  0.85190742
   0.76491033  0.89703098  0.16356185
   0.23508651  0.10707268  0.84319534
   0.90407991  0.47384147  0.16947826
   0.75915657  0.54525693  0.50472576
   0.53941590  0.07740292  0.19434352
   0.24022628  0.78811375  0.49246787
   0.46862027  0.55985775  0.81190163
   0.56277368  0.44594249  0.16182165
   0.90330588  0.12559067  0.83240397
   0.10848248  0.86696848  0.13873425
   0.80412242  0.22170826  0.48314717
   0.00933126  0.20146233  0.98903892
   0.32934127  0.86451076  0.66591357
   0.07955081  0.42725783  0.65828264
   0.57155905  0.68532746  0.66704901
   0.42872518  0.09922502  0.33516116
   0.74506425  0.76611002  0.99046995
   0.25664803  0.99907390  0.98487295
   0.91027844  0.34565920  0.33699113
   0.66081073  0.53754575  0.33316133
   0.12467731  0.66269124  0.66840405
   0.35317757  0.43268151  0.65904341
   0.44433235  0.33341250  0.33803639
   0.79091020  0.00949567  0.01030483
   0.98603750  0.73028078  0.00897688
   0.67712543  0.09259205  0.33852501
   0.55134929  0.89519342  0.66337833
   0.22653598  0.22221012  0.00921206
   0.87951142  0.55463274  0.33013562
 
 position of ions in cartesian coordinates  (Angst):
   7.17192705  3.87531319  3.55321622
  -1.49951400 10.52293870 10.48567808
   5.39523071  6.67407912  6.09554070
   1.76615816  5.48725630 10.41085795
   8.55015424  1.56530165  6.11368511
  -1.41866167 10.74762325  7.31642732
   5.38894812  6.65943096  2.90473292
   1.55086983  5.49707568  7.29439555
   8.49547505  1.41389229  3.00041525
  -1.41535707  2.69271496  1.56353023
  -1.41156860  5.43016455 10.49644299
   3.00779612  8.22696591  7.18659753
   5.41234684  1.55895899  6.23533431
  10.86678570  0.21720055 11.78680038
  10.03000789  4.19702926  2.80355973
  -2.89844462  8.12390034  7.15846747
   4.07727776  3.94491282  2.81228868
   5.29336855  9.42028256  1.65761019
  -3.67374577 11.93840831  1.52439663
   1.49274141 10.83115466 10.66179186
   8.51971060  9.31705181 11.85141149
   1.72222446  2.77426512 11.75039111
   8.42910088  6.72935251  6.25318244
  -1.50166193  5.34668000  7.31898601
   8.47120499  9.33698464  1.61515627
  -3.76283326 12.02497796 11.71958363
   5.46822003  1.19723536  3.00491606
   5.39446268  9.47003236 11.78631709
   3.13421288  8.19312117 10.43012823
  10.12966446  4.12519347  6.05064702
  -1.28258634  2.65862969 11.68640493
   1.58655093 10.91638765  7.39366512
  -3.01465172  7.97664833 10.40574924
   1.61296968  2.56955080  1.65550319
  10.86475938  0.14740123  1.70539630
   8.38907649  6.75963625  2.98136553
   3.79941969  4.11694507  6.03813185
  11.68119898  1.27415156  2.30539276
  -2.24071123  9.16743123 11.06539993
   0.23723319  5.85906368 10.67817043
  -1.91844275  6.65676345  6.72237507
   1.83015428  6.98679050  6.84118219
   7.08122935  1.96897366  6.51236469
   4.92572252 10.80304851 11.26771651
   7.03159671  9.69462104  1.91382029
  -4.81904414 10.92543909 11.57239377
   8.79505939  2.93219512  2.55938472
   4.55189907  5.31979669  6.62797963
   5.00876049  2.50387082  2.35640427
   2.26398206  9.24788284 11.05316092
   0.17468282 10.85079487  6.77847037
   9.27923960  5.18833634  6.67368660
   0.12047389  2.59345205 11.07344903
   2.19090981  1.19945290  2.05097180
   6.99058837  6.73050342  2.34958824
  11.50241312  4.06140124  2.02995620
  -2.56442326 11.73555431 10.78950372
  -1.91224364  4.01385419 11.35971880
  -2.26307658  4.16110701  6.57342002
   4.51428831  7.94072563  6.45919405
   4.85167886  0.16442398  7.05305216
   4.60119171  8.31043105 11.03707291
   4.74849014  8.04229291  2.47300974
  -2.16784379 12.02345085  2.39626569
  -4.49465237  7.96977732  6.67688345
   2.36683328  4.25332234 11.19892354
   2.46363381  3.68676146  2.23649538
   9.28674295  0.10141519 11.25604613
   8.96915770  8.18888859  2.57768819
   9.09444681  0.28249403  6.99648026
   2.30119066  4.33156907  6.40136172
  -4.48645778  8.16727876 10.76404177
   9.37435971  0.32426307  2.15479169
   0.20704844  2.68149402  2.21486598
  -0.13240875 10.73339815 11.22382266
  -2.49021870  6.70073329 11.03162550
  -0.02317341  5.04803438  7.01469880
   2.43681137  9.83496672  6.76649661
   4.30306780  2.84881666  6.68536647
   6.84011535  9.20137395 11.42716678
   4.43602592 10.81838458  2.24092075
   2.59603855  1.34093095 11.26167288
   9.28646582  5.74100531  2.33029500
   6.81288937  6.61016342  6.78938267
   6.96530310  0.96380546  2.63329753
  -2.06171885  9.50413901  6.58587843
   2.70899927  6.78891687 10.86282678
   4.74398096  5.39042594  2.20172000
  11.73626196  1.59223640 11.16959500
  -4.46411133 10.42704119  1.85895238
   9.66681561  2.72418755  6.50490076
  -1.17383613  2.47256918 13.18895297
  -1.33746222 10.43494062  8.90560915
  -1.78648086  5.17078268  8.78417560
   3.25860352  8.29311607  8.93939781
   5.29168432  1.22848373  4.50242836
   5.13631575  9.28819740 13.26548006
  -3.24619732 12.06502132 13.15315228
  10.27141005  4.21021471  4.56434006
   5.48690727  6.50418377  4.49407129
  -2.78384478  8.00158506  8.92280556
   1.97166581  5.24802247  8.81553670
   3.89281667  4.04263846  4.54214652
  10.90616652  0.14942876  0.19872910
   8.64013853  8.81680903  0.19666979
   8.78331614  1.15991225  4.56653515
   1.53013236 10.81317353  8.88903688
   1.61012505  2.67988744  0.14055849
   8.40237616  6.71891942  4.47069279
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74329

 maximum and minimum number of plane-waves per node :      1861     1852

 maximum number of plane-waves:     74329
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   26
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -26


 real space projection operators:
  total allocation   :      43001.74 KBytes
  max/ min on nodes  :       1482.81        918.57


 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    54613. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6650. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9783. kBytes
 
     INWAV:  cpu time      2.8041: real time      2.8166
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 53
  (NGX  =168   NGY  =168   NGZ  =160)
  gives a total of 160325 points

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


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


 Maximum index for non-local projection operator          386
 Maximum index for augmentation-charges          476 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0032: real time      0.0034


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




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


    POTLOK:  cpu time      0.4920: real time      0.4941
    SETDIJ:  cpu time      1.8026: real time      1.8071
    TRIAL :  cpu time      2.7556: real time      2.7664
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      5.0588: real time      5.0766

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1006403E+04  (-0.2321012E-02)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1718873 magnetization       0.0274360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.77289643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38071380
  PAW double counting   =     84727.59192289   -92160.98775830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.25001735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40320209 eV

  energy without entropy =    -1006.40320209  energy(sigma->0) =    -1006.40320209


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




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


    TRIAL :  cpu time      2.7358: real time      2.7423
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7370: real time      2.7438

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.1683353E-03  (-0.1683346E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1718873 magnetization       0.0274360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.77289643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38071380
  PAW double counting   =     84727.59192289   -92160.98775830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.25018568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40337042 eV

  energy without entropy =    -1006.40337042  energy(sigma->0) =    -1006.40337042


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




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


    TRIAL :  cpu time      3.1713: real time      3.1788
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1722: real time      3.1803

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.2363991E-04  (-0.2363897E-04)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1718873 magnetization       0.0274360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.77289643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38071380
  PAW double counting   =     84727.59192289   -92160.98775830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.25020932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40339406 eV

  energy without entropy =    -1006.40339406  energy(sigma->0) =    -1006.40339406


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




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


    TRIAL :  cpu time      3.1939: real time      3.2014
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1949: real time      3.2029

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.6720540E-05  (-0.6721750E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1718873 magnetization       0.0274360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.77289643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38071380
  PAW double counting   =     84727.59192289   -92160.98775830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.25021604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40340078 eV

  energy without entropy =    -1006.40340078  energy(sigma->0) =    -1006.40340078


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




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


    TRIAL :  cpu time      2.3715: real time      2.3771
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      2.5141: real time      2.5205

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.1663895E-05  (-0.1663189E-05)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753053 magnetization       0.0274616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.77289643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38071380
  PAW double counting   =     84727.59192289   -92160.98775830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.25021771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40340245 eV

  energy without entropy =    -1006.40340245  energy(sigma->0) =    -1006.40340245


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




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


    POTLOK:  cpu time      0.4013: real time      0.4022
    SETDIJ:  cpu time      1.7523: real time      1.7565
    TRIAL :  cpu time      1.7709: real time      1.7768
    CORREC:  cpu time      3.1235: real time      3.1350
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.1965: real time      7.2198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9010124E-05  (-0.6380757E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753703 magnetization       0.0274645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.76178710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38349758
  PAW double counting   =     84728.63464564   -92162.18310792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.11149296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40341146 eV

  energy without entropy =    -1006.40341146  energy(sigma->0) =    -1006.40341146


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




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


    POTLOK:  cpu time      0.4545: real time      0.4559
    SETDIJ:  cpu time      1.9857: real time      1.9911
    TRIAL :  cpu time      1.9528: real time      1.9583
    CORREC:  cpu time      3.1364: real time      3.1448
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.6961: real time      7.7173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3128371E-06  (-0.1203324E-06)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753758 magnetization       0.0274654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.78531662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38438010
  PAW double counting   =     84728.66444796   -92162.22201523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.07974127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40341177 eV

  energy without entropy =    -1006.40341177  energy(sigma->0) =    -1006.40341177


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




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


    POTLOK:  cpu time      0.4205: real time      0.4217
    SETDIJ:  cpu time      1.8337: real time      1.8383
    TRIAL :  cpu time      1.7072: real time      1.7122
    CORREC:  cpu time      3.0819: real time      3.0903
    EDDIAG:  cpu time      0.4672: real time      0.4691
    CHARGE:  cpu time      0.1355: real time      0.1359
    --------------------------------------------
      LOOP:  cpu time      7.6469: real time      7.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7575727E-07  (-0.5434746E-07)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753733 magnetization       0.0274659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37245760
  Ewald energy   TEWEN  =     -5702.01446590
  -Hartree energ DENC   =    -64063.79225911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38463208
  PAW double counting   =     84728.67378122   -92162.23332064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.07107856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40341169 eV

  energy without entropy =    -1006.40341169  energy(sigma->0) =    -1006.40341169


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


  average scaling for gradient   0.8256


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5280       2 -52.8116       3 -52.0757       4 -52.4963       5 -53.3523
       6 -52.1524       7 -52.3003       8 -53.2127       9 -53.4575      10-104.5549
      11-105.3564      12-105.1269      13-105.1328      14-104.7107      15-105.0693
      16-104.4545      17-105.2319      18-105.5330      19-105.7977      20-104.5967
      21-106.0764      22-105.0481      23-104.4981      24 -85.6542      25 -85.5654
      26 -85.1324      27 -85.0950      28 -85.3911      29 -85.4357      30 -85.6520
      31 -84.2873      32 -85.0858      33 -84.9274      34 -84.4113      35 -84.8673
      36 -85.4238      37 -85.1036      38-124.8646      39-125.7729      40-124.0554
      41-125.3139      42-124.2482      43-124.2851      44-125.2178      45-125.5758
      46-125.4348      47-124.9790      48-125.5755      49-125.2110      50-125.2177
      51-125.5670      52-125.3299      53-124.6035      54-124.8919      55-125.8877
      56-122.5956      57-125.7934      58-124.6447      59-126.7857      60-123.6065
      61-123.6338      62-126.5978      63-123.8570      64-125.1501      65-122.3488
      66-123.7776      67-124.6303      68-122.4746      69-126.6670      70-125.8185
      71-125.8079      72-125.2311      73-125.7995      74-124.5500      75-123.8930
      76-125.0061      77-126.2518      78-125.0620      79-125.0757      80-125.5427
      81-125.0337      82-125.0905      83-125.3093      84-123.5235      85-125.9681
      86-123.5525      87-125.8665      88-123.8588      89-124.5276      90-125.6062
      91-126.2590      92-124.5995      93-124.8106      94-125.5151      95-125.3539
      96-125.1244      97-125.4684      98-125.3377      99-125.5119     100-124.5946
     101-124.9719     102-124.9818     103-125.1898     104-124.9878     105-125.6575
     106-125.3909     107-125.0663     108-124.7560     109-125.2731
 
 
 
 E-fermi :   1.2208     XC(G=0):  -6.8346     alpha+bet : -6.3179

 Fermi energy:         1.2208331902

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4060      1.00000
      2    -139.2980      1.00000
      3    -139.1575      1.00000
      4    -138.7465      1.00000
      5    -138.4358      1.00000
      6    -138.2337      1.00000
      7    -138.0858      1.00000
      8    -138.0090      1.00000
      9    -113.8722      1.00000
     10    -106.9006      1.00000
     11    -106.6227      1.00000
     12    -106.3586      1.00000
     13    -106.1801      1.00000
     14    -106.0534      1.00000
     15    -105.9561      1.00000
     16    -105.9510      1.00000
     17    -105.8937      1.00000
     18    -105.8723      1.00000
     19    -105.5340      1.00000
     20    -105.4180      1.00000
     21    -105.3770      1.00000
     22    -105.3212      1.00000
     23    -105.2782      1.00000
     24     -93.6451      1.00000
     25     -93.6298      1.00000
     26     -93.6010      1.00000
     27     -93.5463      1.00000
     28     -93.5301      1.00000
     29     -93.4724      1.00000
     30     -93.4134      1.00000
     31     -93.3767      1.00000
     32     -93.3333      1.00000
     33     -92.9979      1.00000
     34     -92.9714      1.00000
     35     -92.9142      1.00000
     36     -92.6948      1.00000
     37     -92.6559      1.00000
     38     -92.6052      1.00000
     39     -92.5067      1.00000
     40     -92.4397      1.00000
     41     -92.3987      1.00000
     42     -92.3559      1.00000
     43     -92.3080      1.00000
     44     -92.2803      1.00000
     45     -92.2384      1.00000
     46     -92.2234      1.00000
     47     -92.1699      1.00000
     48     -69.8442      1.00000
     49     -69.7899      1.00000
     50     -69.7128      1.00000
     51     -66.6426      1.00000
     52     -66.6309      1.00000
     53     -66.6158      1.00000
     54     -66.3672      1.00000
     55     -66.3470      1.00000
     56     -66.3394      1.00000
     57     -66.1151      1.00000
     58     -66.0933      1.00000
     59     -66.0517      1.00000
     60     -65.9403      1.00000
     61     -65.9062      1.00000
     62     -65.8804      1.00000
     63     -65.8116      1.00000
     64     -65.7933      1.00000
     65     -65.7452      1.00000
     66     -65.7208      1.00000
     67     -65.7194      1.00000
     68     -65.6865      1.00000
     69     -65.6703      1.00000
     70     -65.6614      1.00000
     71     -65.6491      1.00000
     72     -65.6469      1.00000
     73     -65.6384      1.00000
     74     -65.6297      1.00000
     75     -65.6074      1.00000
     76     -65.5647      1.00000
     77     -65.5638      1.00000
     78     -65.3032      1.00000
     79     -65.2768      1.00000
     80     -65.2045      1.00000
     81     -65.1986      1.00000
     82     -65.1534      1.00000
     83     -65.1365      1.00000
     84     -65.1257      1.00000
     85     -65.1060      1.00000
     86     -65.0867      1.00000
     87     -65.0634      1.00000
     88     -65.0629      1.00000
     89     -65.0526      1.00000
     90     -65.0092      1.00000
     91     -64.9774      1.00000
     92     -64.9428      1.00000
     93     -25.4793      1.00000
     94     -25.3977      1.00000
     95     -25.2527      1.00000
     96     -24.5859      1.00000
     97     -24.5511      1.00000
     98     -24.5275      1.00000
     99     -24.4585      1.00000
    100     -24.3848      1.00000
    101     -24.2990      1.00000
    102     -24.2567      1.00000
    103     -24.1971      1.00000
    104     -24.1059      1.00000
    105     -23.7681      1.00000
    106     -23.6374      1.00000
    107     -23.2573      1.00000
    108     -22.9170      1.00000
    109     -22.8775      1.00000
    110     -22.8091      1.00000
    111     -22.7400      1.00000
    112     -22.6689      1.00000
    113     -22.6316      1.00000
    114     -22.4841      1.00000
    115     -22.4400      1.00000
    116     -22.4159      1.00000
    117     -22.3875      1.00000
    118     -22.3328      1.00000
    119     -22.2729      1.00000
    120     -22.2557      1.00000
    121     -22.1656      1.00000
    122     -22.1593      1.00000
    123     -22.1486      1.00000
    124     -22.1205      1.00000
    125     -22.0999      1.00000
    126     -22.0645      1.00000
    127     -21.9934      1.00000
    128     -21.9565      1.00000
    129     -21.9402      1.00000
    130     -21.9094      1.00000
    131     -21.8994      1.00000
    132     -21.8779      1.00000
    133     -21.8670      1.00000
    134     -21.7956      1.00000
    135     -21.7583      1.00000
    136     -21.7474      1.00000
    137     -21.6939      1.00000
    138     -21.6866      1.00000
    139     -21.6414      1.00000
    140     -21.6298      1.00000
    141     -21.5627      1.00000
    142     -21.5135      1.00000
    143     -21.4747      1.00000
    144     -21.3588      1.00000
    145     -21.3076      1.00000
    146     -21.2745      1.00000
    147     -21.2666      1.00000
    148     -21.2078      1.00000
    149     -21.1532      1.00000
    150     -21.0947      1.00000
    151     -20.7171      1.00000
    152     -20.7017      1.00000
    153     -20.5777      1.00000
    154     -20.4836      1.00000
    155     -20.4447      1.00000
    156     -20.2222      1.00000
    157     -20.1884      1.00000
    158     -20.1212      1.00000
    159     -20.1018      1.00000
    160     -19.8720      1.00000
    161     -19.8230      1.00000
    162     -18.6745      1.00000
    163     -18.5554      1.00000
    164     -18.4158      1.00000
    165     -13.8747      1.00000
    166     -13.5278      1.00000
    167     -13.4254      1.00000
    168     -12.7342      1.00000
    169     -12.5426      1.00000
    170     -12.3909      1.00000
    171     -12.2475      1.00000
    172     -11.7159      1.00000
    173     -11.6147      1.00000
    174     -11.5639      1.00000
    175     -11.5141      1.00000
    176     -11.3084      1.00000
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    520       9.9019      0.00000
 Fermi energy:         1.2208331902

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4063      1.00000
      2    -139.2983      1.00000
      3    -139.1575      1.00000
      4    -138.7464      1.00000
      5    -138.4358      1.00000
      6    -138.2340      1.00000
      7    -138.0858      1.00000
      8    -138.0090      1.00000
      9    -113.8310      1.00000
     10    -106.9006      1.00000
     11    -106.6227      1.00000
     12    -106.3586      1.00000
     13    -106.1801      1.00000
     14    -106.0533      1.00000
     15    -105.9561      1.00000
     16    -105.9510      1.00000
     17    -105.8938      1.00000
     18    -105.8723      1.00000
     19    -105.5340      1.00000
     20    -105.4180      1.00000
     21    -105.3770      1.00000
     22    -105.3213      1.00000
     23    -105.2782      1.00000
     24     -93.6453      1.00000
     25     -93.6302      1.00000
     26     -93.6013      1.00000
     27     -93.5464      1.00000
     28     -93.5302      1.00000
     29     -93.4724      1.00000
     30     -93.4134      1.00000
     31     -93.3766      1.00000
     32     -93.3332      1.00000
     33     -92.9979      1.00000
     34     -92.9715      1.00000
     35     -92.9142      1.00000
     36     -92.6948      1.00000
     37     -92.6558      1.00000
     38     -92.6052      1.00000
     39     -92.5070      1.00000
     40     -92.4401      1.00000
     41     -92.3991      1.00000
     42     -92.3559      1.00000
     43     -92.3080      1.00000
     44     -92.2803      1.00000
     45     -92.2384      1.00000
     46     -92.2235      1.00000
     47     -92.1698      1.00000
     48     -69.7631      1.00000
     49     -69.7498      1.00000
     50     -69.6664      1.00000
     51     -66.6426      1.00000
     52     -66.6309      1.00000
     53     -66.6158      1.00000
     54     -66.3671      1.00000
     55     -66.3470      1.00000
     56     -66.3394      1.00000
     57     -66.1150      1.00000
     58     -66.0933      1.00000
     59     -66.0516      1.00000
     60     -65.9403      1.00000
     61     -65.9062      1.00000
     62     -65.8804      1.00000
     63     -65.8117      1.00000
     64     -65.7929      1.00000
     65     -65.7452      1.00000
     66     -65.7208      1.00000
     67     -65.7195      1.00000
     68     -65.6866      1.00000
     69     -65.6703      1.00000
     70     -65.6616      1.00000
     71     -65.6492      1.00000
     72     -65.6468      1.00000
     73     -65.6384      1.00000
     74     -65.6297      1.00000
     75     -65.6074      1.00000
     76     -65.5647      1.00000
     77     -65.5641      1.00000
     78     -65.3032      1.00000
     79     -65.2768      1.00000
     80     -65.2045      1.00000
     81     -65.1986      1.00000
     82     -65.1534      1.00000
     83     -65.1365      1.00000
     84     -65.1256      1.00000
     85     -65.1061      1.00000
     86     -65.0867      1.00000
     87     -65.0634      1.00000
     88     -65.0630      1.00000
     89     -65.0526      1.00000
     90     -65.0092      1.00000
     91     -64.9774      1.00000
     92     -64.9428      1.00000
     93     -25.4781      1.00000
     94     -25.3950      1.00000
     95     -25.2526      1.00000
     96     -24.5825      1.00000
     97     -24.5509      1.00000
     98     -24.5259      1.00000
     99     -24.4522      1.00000
    100     -24.3830      1.00000
    101     -24.2988      1.00000
    102     -24.2539      1.00000
    103     -24.1923      1.00000
    104     -24.1054      1.00000
    105     -23.7679      1.00000
    106     -23.6374      1.00000
    107     -23.2556      1.00000
    108     -22.9126      1.00000
    109     -22.8728      1.00000
    110     -22.8075      1.00000
    111     -22.7314      1.00000
    112     -22.6681      1.00000
    113     -22.6276      1.00000
    114     -22.4759      1.00000
    115     -22.4392      1.00000
    116     -22.4135      1.00000
    117     -22.3845      1.00000
    118     -22.3320      1.00000
    119     -22.2685      1.00000
    120     -22.2519      1.00000
    121     -22.1595      1.00000
    122     -22.1560      1.00000
    123     -22.1434      1.00000
    124     -22.1200      1.00000
    125     -22.0978      1.00000
    126     -22.0642      1.00000
    127     -21.9931      1.00000
    128     -21.9561      1.00000
    129     -21.9273      1.00000
    130     -21.9033      1.00000
    131     -21.8947      1.00000
    132     -21.8770      1.00000
    133     -21.8532      1.00000
    134     -21.7952      1.00000
    135     -21.7575      1.00000
    136     -21.7424      1.00000
    137     -21.6937      1.00000
    138     -21.6677      1.00000
    139     -21.6413      1.00000
    140     -21.6291      1.00000
    141     -21.5624      1.00000
    142     -21.5134      1.00000
    143     -21.4568      1.00000
    144     -21.3583      1.00000
    145     -21.3068      1.00000
    146     -21.2718      1.00000
    147     -21.2078      1.00000
    148     -21.1663      1.00000
    149     -21.1530      1.00000
    150     -21.0946      1.00000
    151     -20.7122      1.00000
    152     -20.6860      1.00000
    153     -20.5661      1.00000
    154     -20.4827      1.00000
    155     -20.4444      1.00000
    156     -20.2215      1.00000
    157     -20.1826      1.00000
    158     -20.1035      1.00000
    159     -20.1005      1.00000
    160     -19.8716      1.00000
    161     -19.8208      1.00000
    162     -18.6709      1.00000
    163     -18.5554      1.00000
    164     -18.4153      1.00000
    165     -13.8735      1.00000
    166     -13.5267      1.00000
    167     -13.4237      1.00000
    168     -12.7306      1.00000
    169     -12.5398      1.00000
    170     -12.3906      1.00000
    171     -12.2457      1.00000
    172     -11.7149      1.00000
    173     -11.6131      1.00000
    174     -11.5616      1.00000
    175     -11.5115      1.00000
    176     -11.3070      1.00000
    177     -11.1562      1.00000
    178     -10.9194      1.00000
    179     -10.7805      1.00000
    180     -10.5904      1.00000
    181     -10.4666      1.00000
    182     -10.4320      1.00000
    183     -10.1687      1.00000
    184     -10.1265      1.00000
    185     -10.0660      1.00000
    186     -10.0166      1.00000
    187      -9.9353      1.00000
    188      -9.8639      1.00000
    189      -9.7997      1.00000
    190      -9.7327      1.00000
    191      -9.6738      1.00000
    192      -9.6107      1.00000
    193      -9.5862      1.00000
    194      -9.4872      1.00000
    195      -9.4174      1.00000
    196      -9.3870      1.00000
    197      -9.3189      1.00000
    198      -9.2042      1.00000
    199      -9.1651      1.00000
    200      -9.1428      1.00000
    201      -9.0697      1.00000
    202      -9.0272      1.00000
    203      -9.0018      1.00000
    204      -8.9467      1.00000
    205      -8.8701      1.00000
    206      -8.7778      1.00000
    207      -8.7376      1.00000
    208      -8.6795      1.00000
    209      -8.6542      1.00000
    210      -8.6084      1.00000
    211      -8.5555      1.00000
    212      -8.5465      1.00000
    213      -8.4903      1.00000
    214      -8.4604      1.00000
    215      -8.3958      1.00000
    216      -8.3301      1.00000
    217      -8.2276      1.00000
    218      -8.1797      1.00000
    219      -7.9380      1.00000
    220      -7.8550      1.00000
    221      -7.7237      1.00000
    222      -7.6759      1.00000
    223      -7.6738      1.00000
    224      -7.5121      1.00000
    225      -7.3878      1.00000
    226      -7.3387      1.00000
    227      -7.2419      1.00000
    228      -7.1925      1.00000
    229      -7.0161      1.00000
    230      -6.9098      1.00000
    231      -6.8692      1.00000
    232      -6.8535      1.00000
    233      -6.8107      1.00000
    234      -6.7839      1.00000
    235      -6.7049      1.00000
    236      -6.6596      1.00000
    237      -6.6298      1.00000
    238      -6.5623      1.00000
    239      -6.5579      1.00000
    240      -6.5421      1.00000
    241      -6.5164      1.00000
    242      -6.4378      1.00000
    243      -6.4299      1.00000
    244      -6.3864      1.00000
    245      -6.3609      1.00000
    246      -6.3386      1.00000
    247      -6.3207      1.00000
    248      -6.2928      1.00000
    249      -6.2817      1.00000
    250      -6.2601      1.00000
    251      -6.2530      1.00000
    252      -6.2227      1.00000
    253      -6.1780      1.00000
    254      -6.1613      1.00000
    255      -6.1330      1.00000
    256      -6.0898      1.00000
    257      -6.0717      1.00000
    258      -6.0207      1.00000
    259      -6.0095      1.00000
    260      -5.9735      1.00000
    261      -5.9432      1.00000
    262      -5.9122      1.00000
    263      -5.8209      1.00000
    264      -5.7724      1.00000
    265      -5.7404      1.00000
    266      -5.7125      1.00000
    267      -5.6583      1.00000
    268      -5.6493      1.00000
    269      -5.6253      1.00000
    270      -5.5655      1.00000
    271      -5.5341      1.00000
    272      -5.4829      1.00000
    273      -5.4454      1.00000
    274      -5.3930      1.00000
    275      -5.3756      1.00000
    276      -5.2843      1.00000
    277      -5.2418      1.00000
    278      -5.2244      1.00000
    279      -5.2076      1.00000
    280      -5.1891      1.00000
    281      -5.1438      1.00000
    282      -5.1304      1.00000
    283      -5.1177      1.00000
    284      -5.0927      1.00000
    285      -5.0578      1.00000
    286      -5.0151      1.00000
    287      -4.9998      1.00000
    288      -4.9785      1.00000
    289      -4.9319      1.00000
    290      -4.9136      1.00000
    291      -4.8866      1.00000
    292      -4.8814      1.00000
    293      -4.8444      1.00000
    294      -4.8123      1.00000
    295      -4.7847      1.00000
    296      -4.7679      1.00000
    297      -4.7318      1.00000
    298      -4.7182      1.00000
    299      -4.6630      1.00000
    300      -4.6600      1.00000
    301      -4.6246      1.00000
    302      -4.6016      1.00000
    303      -4.5617      1.00000
    304      -4.5381      1.00000
    305      -4.5177      1.00000
    306      -4.5030      1.00000
    307      -4.4678      1.00000
    308      -4.4564      1.00000
    309      -4.4338      1.00000
    310      -4.4002      1.00000
    311      -4.3896      1.00000
    312      -4.3849      1.00000
    313      -4.3555      1.00000
    314      -4.3332      1.00000
    315      -4.3075      1.00000
    316      -4.2779      1.00000
    317      -4.2377      1.00000
    318      -4.2013      1.00000
    319      -4.1421      1.00000
    320      -4.1250      1.00000
    321      -4.0946      1.00000
    322      -4.0846      1.00000
    323      -4.0649      1.00000
    324      -4.0543      1.00000
    325      -4.0173      1.00000
    326      -4.0079      1.00000
    327      -3.9873      1.00000
    328      -3.9629      1.00000
    329      -3.9235      1.00000
    330      -3.9130      1.00000
    331      -3.8963      1.00000
    332      -3.8910      1.00000
    333      -3.8790      1.00000
    334      -3.8569      1.00000
    335      -3.8264      1.00000
    336      -3.8046      1.00000
    337      -3.7836      1.00000
    338      -3.7499      1.00000
    339      -3.7352      1.00000
    340      -3.7237      1.00000
    341      -3.6784      1.00000
    342      -3.6608      1.00000
    343      -3.6409      1.00000
    344      -3.6133      1.00000
    345      -3.5962      1.00000
    346      -3.5232      1.00000
    347      -3.5142      1.00000
    348      -3.4711      1.00000
    349      -3.4655      1.00000
    350      -3.4129      1.00000
    351      -3.3944      1.00000
    352      -3.3798      1.00000
    353      -3.3410      1.00000
    354      -3.3174      1.00000
    355      -3.3062      1.00000
    356      -3.2371      1.00000
    357      -3.2065      1.00000
    358      -3.1734      1.00000
    359      -3.1420      1.00000
    360      -3.1164      1.00000
    361      -3.0761      1.00000
    362      -3.0532      1.00000
    363      -3.0247      1.00000
    364      -2.9728      1.00000
    365      -2.9645      1.00000
    366      -2.9615      1.00000
    367      -2.9151      1.00000
    368      -2.8413      1.00000
    369      -2.8271      1.00000
    370      -2.7721      1.00000
    371      -2.7245      1.00000
    372      -2.6553      1.00000
    373      -2.5494      1.00000
    374      -2.4546      1.00000
    375      -2.3392      1.00000
    376      -2.2596      1.00000
    377      -2.1543      1.00000
    378      -2.1042      1.00000
    379      -2.0317      1.00000
    380      -1.8985      1.00000
    381      -0.3876      1.00000
    382      -0.3356      1.00000
    383      -0.2725      1.00000
    384      -0.1956      1.00000
    385      -0.0095      1.00000
    386       2.2185      0.00000
    387       3.7412      0.00000
    388       4.3719      0.00000
    389       4.7042      0.00000
    390       4.8159      0.00000
    391       5.0084      0.00000
    392       5.0292      0.00000
    393       5.0513      0.00000
    394       5.1474      0.00000
    395       5.3880      0.00000
    396       5.5549      0.00000
    397       5.6407      0.00000
    398       5.7416      0.00000
    399       5.8736      0.00000
    400       5.8879      0.00000
    401       5.9395      0.00000
    402       5.9894      0.00000
    403       6.0089      0.00000
    404       6.0143      0.00000
    405       6.0368      0.00000
    406       6.0958      0.00000
    407       6.2175      0.00000
    408       6.2819      0.00000
    409       6.3738      0.00000
    410       6.4117      0.00000
    411       6.5164      0.00000
    412       6.6165      0.00000
    413       6.6855      0.00000
    414       6.7135      0.00000
    415       6.7660      0.00000
    416       6.8039      0.00000
    417       6.8340      0.00000
    418       6.8492      0.00000
    419       6.8880      0.00000
    420       6.9153      0.00000
    421       6.9485      0.00000
    422       6.9998      0.00000
    423       7.0042      0.00000
    424       7.0286      0.00000
    425       7.0824      0.00000
    426       7.1117      0.00000
    427       7.1146      0.00000
    428       7.1620      0.00000
    429       7.1972      0.00000
    430       7.2030      0.00000
    431       7.2486      0.00000
    432       7.2788      0.00000
    433       7.2907      0.00000
    434       7.3371      0.00000
    435       7.3477      0.00000
    436       7.3682      0.00000
    437       7.3929      0.00000
    438       7.4235      0.00000
    439       7.4373      0.00000
    440       7.4761      0.00000
    441       7.5013      0.00000
    442       7.5538      0.00000
    443       7.5616      0.00000
    444       7.6165      0.00000
    445       7.6211      0.00000
    446       7.6634      0.00000
    447       7.6963      0.00000
    448       7.7225      0.00000
    449       7.7403      0.00000
    450       7.7577      0.00000
    451       7.7794      0.00000
    452       7.8209      0.00000
    453       7.8504      0.00000
    454       7.8916      0.00000
    455       7.9007      0.00000
    456       7.9320      0.00000
    457       7.9612      0.00000
    458       7.9822      0.00000
    459       7.9975      0.00000
    460       8.0251      0.00000
    461       8.0668      0.00000
    462       8.0894      0.00000
    463       8.1171      0.00000
    464       8.1337      0.00000
    465       8.1732      0.00000
    466       8.1951      0.00000
    467       8.2074      0.00000
    468       8.2191      0.00000
    469       8.2853      0.00000
    470       8.3196      0.00000
    471       8.3338      0.00000
    472       8.3790      0.00000
    473       8.3886      0.00000
    474       8.4012      0.00000
    475       8.4514      0.00000
    476       8.4666      0.00000
    477       8.5052      0.00000
    478       8.5217      0.00000
    479       8.5506      0.00000
    480       8.5687      0.00000
    481       8.6313      0.00000
    482       8.6801      0.00000
    483       8.7153      0.00000
    484       8.7386      0.00000
    485       8.7521      0.00000
    486       8.7863      0.00000
    487       8.8122      0.00000
    488       8.8245      0.00000
    489       8.9130      0.00000
    490       8.9234      0.00000
    491       8.9706      0.00000
    492       8.9822      0.00000
    493       9.0265      0.00000
    494       9.0507      0.00000
    495       9.1134      0.00000
    496       9.1273      0.00000
    497       9.1546      0.00000
    498       9.1839      0.00000
    499       9.2001      0.00000
    500       9.2272      0.00000
    501       9.2754      0.00000
    502       9.2997      0.00000
    503       9.3463      0.00000
    504       9.3564      0.00000
    505       9.3662      0.00000
    506       9.4053      0.00000
    507       9.4465      0.00000
    508       9.4618      0.00000
    509       9.4768      0.00000
    510       9.5286      0.00000
    511       9.5892      0.00000
    512       9.6128      0.00000
    513       9.6404      0.00000
    514       9.6866      0.00000
    515       9.7056      0.00000
    516       9.7837      0.00000
    517       9.8174      0.00000
    518       9.8268      0.00000
    519       9.8630      0.00000
    520       9.9060      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
-79.962  16.036 -16.293  -0.004   0.033   0.001  -0.003   0.031
 16.036   3.726  -6.571  -0.002  -0.010   0.004  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.013  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.229   0.035  -0.031 -63.846   0.030
  0.033  -0.010   0.013   0.035 -73.138  -0.010   0.030 -63.768
  0.001   0.004  -0.005  -0.031  -0.010 -73.161  -0.026  -0.009
 -0.003  -0.003   0.001 -63.846   0.030  -0.026 -55.720   0.025
  0.031  -0.011   0.002   0.030 -63.768  -0.009   0.025 -55.653
  0.000   0.005  -0.001  -0.026  -0.009 -63.788  -0.023  -0.008
  0.009   0.007  -0.014   8.611   0.017  -0.012   5.039   0.012
  0.049   0.011  -0.053   0.017   8.643  -0.001   0.012   5.064
 -0.019  -0.011   0.027  -0.012  -0.001   8.638  -0.006   0.004
 -0.035   0.004  -0.027  -0.005   0.000  -0.004  -0.003   0.002
  0.039  -0.006   0.025   0.037   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.001   0.001   0.037
 -0.014  -0.001  -0.024   0.000  -0.005   0.035   0.002  -0.003
  0.038  -0.005   0.018  -0.004  -0.001  -0.003  -0.005  -0.002
  0.017  -0.009   0.044   0.008   0.007  -0.013   0.008   0.005
 -0.026   0.009  -0.030  -0.034  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.001  -0.031  -0.004   0.001  -0.031
 -0.005  -0.007   0.047   0.007   0.010  -0.042   0.005   0.009
 -0.025   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.004   0.020  -0.013  -0.013  -0.012   0.028  -0.013  -0.013
  0.016  -0.014   0.011   0.032   0.011  -0.012   0.029   0.011
  0.024   0.001   0.005  -0.002   0.024   0.009  -0.003   0.020
  0.016   0.021  -0.012  -0.012  -0.016   0.047  -0.013  -0.016
  0.014  -0.012   0.011   0.012   0.008  -0.018   0.013   0.008
 -0.009  -0.002   0.023   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.001  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.002   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
 -0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.002   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.017
 -0.006  -0.008  -0.001   0.005  -0.030   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.922  16.014 -16.306  -0.011   0.024   0.012  -0.010   0.020
 16.014   3.751  -6.493   0.002  -0.006  -0.002   0.002  -0.004
-16.306  -6.493  15.875  -0.017  -0.020   0.027  -0.010  -0.011
 -0.011   0.002  -0.017 -73.171   0.008  -0.006 -63.804   0.011
  0.024  -0.006  -0.020   0.008 -73.106   0.006   0.011 -63.746
  0.012  -0.002   0.027  -0.006   0.006 -73.151  -0.011  -0.001
 -0.010   0.002  -0.010 -63.804   0.011  -0.011 -55.686   0.013
  0.020  -0.004  -0.011   0.011 -63.746  -0.001   0.013 -55.634
  0.011  -0.003   0.015  -0.011  -0.001 -63.780  -0.014  -0.006
 -0.014  -0.001   0.023   8.623  -0.039   0.052   5.061  -0.044
  0.013   0.000   0.028  -0.039   8.624   0.062  -0.044   5.057
  0.019   0.003  -0.037   0.052   0.062   8.566   0.058   0.069
 -0.010  -0.028   0.034  -0.003   0.008  -0.015  -0.004   0.007
  0.011   0.021  -0.027   0.035  -0.004   0.008   0.032  -0.003
  0.033  -0.007   0.005  -0.000   0.046   0.001  -0.001   0.042
  0.002  -0.033   0.038   0.008  -0.000   0.024   0.007  -0.002
  0.012   0.016  -0.020  -0.011  -0.005   0.002  -0.012  -0.005
 -0.036   0.014   0.065  -0.002  -0.004   0.007  -0.003  -0.003
  0.024  -0.010  -0.045  -0.025   0.006  -0.004  -0.021   0.005
 -0.036   0.006   0.018  -0.001  -0.030   0.000  -0.001  -0.026
 -0.051   0.016   0.072  -0.004  -0.005  -0.020  -0.003  -0.005
  0.015  -0.007  -0.035  -0.000   0.002  -0.003  -0.001   0.002
  0.078   0.037  -0.015   0.025   0.004  -0.014   0.025   0.003
 -0.057  -0.028   0.012  -0.007  -0.019   0.004  -0.008  -0.018
  0.032   0.003   0.001   0.008  -0.007  -0.012   0.007  -0.010
  0.095   0.042  -0.018   0.004   0.027  -0.009   0.003   0.027
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.000
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.020  -0.023   0.022  -0.015  -0.016
  0.000  -0.000  -0.003   0.005   0.015   0.001   0.005   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.017  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.001   0.001  -0.014
 -0.003  -0.001   0.004  -0.006   0.012  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.010   0.011   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.017
 -0.007   0.001  -0.005   0.032   0.042  -0.047   0.037   0.046
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.021  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.028   0.024  -0.001
  0.001   0.002   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.026   0.007  -0.026
 -0.003  -0.002  -0.001  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.191  -0.001  -0.017  -0.191   0.052   0.018   0.205  -0.055  -0.001  -0.006   0.003   0.144  -0.106   0.004   0.158
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.017   0.001   2.230   0.159  -0.217  -0.264  -0.170   0.232   0.008   0.004  -0.006  -0.004  -0.020   0.006   0.049
  0.000  -0.191   0.002   0.159   2.270  -0.251  -0.170  -0.305   0.268   0.004   0.010  -0.007   0.043  -0.018   0.028   0.015
  0.001   0.052  -0.002  -0.217  -0.251   2.492   0.232   0.268  -0.545  -0.006  -0.007   0.015  -0.114   0.044  -0.029  -0.098
  0.000   0.018  -0.001  -0.264  -0.170   0.232   0.306   0.181  -0.247  -0.008  -0.005   0.006   0.005   0.021  -0.007  -0.053
 -0.001   0.205  -0.001  -0.170  -0.305   0.268   0.181   0.346  -0.286  -0.005  -0.009   0.008  -0.047   0.019  -0.031  -0.016
 -0.001  -0.055   0.002   0.232   0.268  -0.545  -0.247  -0.286   0.605   0.006   0.008  -0.016   0.125  -0.048   0.031   0.106
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000   0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.015   0.006   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.144  -0.000  -0.004   0.043  -0.114   0.005  -0.047   0.125  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.021
 -0.000  -0.106   0.000  -0.020  -0.018   0.044   0.021   0.019  -0.048   0.000  -0.000   0.002   0.018   1.989  -0.001   0.021
 -0.000   0.004  -0.000   0.006   0.028  -0.029  -0.007  -0.031   0.031   0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.158  -0.000   0.049   0.015  -0.098  -0.053  -0.016   0.106   0.002   0.000  -0.002  -0.021   0.021  -0.003   1.973
 -0.000  -0.088   0.000  -0.098  -0.027   0.032   0.106   0.029  -0.035  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.018
  0.000  -0.010  -0.000  -0.018  -0.015   0.029   0.019   0.016  -0.031  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.014  -0.014   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.009  -0.000  -0.007  -0.004   0.011   0.007   0.004  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.011  -0.000  -0.014  -0.018   0.030   0.015   0.020  -0.033  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.009   0.016   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.000   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.015   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.011   0.012  -0.015  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.001   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.001   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.003  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.008  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.002
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.779  -0.001  -0.165  -0.334   0.286   0.180   0.364  -0.312  -0.005  -0.010   0.009  -0.130   0.108  -0.016  -0.141
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.165   0.000   0.046   0.060  -0.058  -0.050  -0.069   0.067   0.001   0.002  -0.002   0.051  -0.060   0.015   0.023
 -0.000  -0.334   0.001   0.060   0.133  -0.106  -0.069  -0.146   0.120   0.002   0.004  -0.003   0.033  -0.047  -0.043   0.065
  0.000   0.286  -0.001  -0.058  -0.106   0.119   0.067   0.119  -0.134  -0.002  -0.003   0.003  -0.064   0.029  -0.030  -0.088
  0.000   0.180  -0.000  -0.050  -0.069   0.067   0.054   0.079  -0.077  -0.001  -0.002   0.002  -0.056   0.066  -0.016  -0.025
  0.000   0.364  -0.001  -0.069  -0.146   0.119   0.079   0.161  -0.135  -0.002  -0.005   0.004  -0.036   0.051   0.046  -0.071
 -0.000  -0.312   0.001   0.067   0.120  -0.134  -0.077  -0.135   0.151   0.002   0.004  -0.004   0.070  -0.031   0.032   0.096
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.130   0.001   0.051   0.033  -0.064  -0.056  -0.036   0.070   0.002   0.001  -0.002   0.014  -0.015   0.001   0.020
  0.000   0.108  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.031  -0.002  -0.002   0.001  -0.015   0.008  -0.002  -0.017
 -0.000  -0.016   0.000   0.015  -0.043  -0.030  -0.016   0.046   0.032   0.001  -0.002  -0.001   0.001  -0.002  -0.007   0.001
 -0.000  -0.141   0.001   0.023   0.065  -0.088  -0.025  -0.071   0.096   0.001   0.003  -0.003   0.020  -0.017   0.001   0.016
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.002   0.024  -0.065   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003  -0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000  -0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -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   0.001
  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
 -0.000  -0.000   0.000   0.001  -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      0.0052: real time      0.0052
    FORNL :  cpu time      0.2405: real time      0.2412
    STRESS:  cpu time      2.6198: real time      2.6271
    FORCOR:  cpu time      0.3957: real time      0.3972
    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  1028.37246  1028.37246  1028.37246
  Ewald    1620.82779  1812.99169 -9136.18233  -202.56099  -817.15348 -1746.01112
  Hartree 24389.74019 24566.18782 15107.86786  -193.69117  -786.44584 -1619.00255
  E(xc)   -4579.29958 -4579.83037 -4579.60481     0.45422    -0.00281     0.24049
  Local  -41437.62265-41798.38048-21388.24203   384.04846  1606.19394  3361.56342
  n-local   431.19323   436.81173   423.00492    -3.35104    -0.73063    -3.04019
  augment  3756.82367  3755.29402  3756.08118     2.58208    -0.60435     1.21675
  Kinetic 14789.88428 14778.92414 14788.33467    12.68561    -1.39999     4.84266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08062     0.37102    -0.36808     0.16717    -0.14317    -0.19054
  in kB      -0.05803     0.26705    -0.26494     0.12032    -0.10306    -0.13715
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.88
      direct lattice vectors                 reciprocal lattice vectors
    13.871072848  0.044018654  0.077524763     0.071964879  0.041327415 -0.000635278
    -6.898778420 12.013096181  0.000722425    -0.000261865  0.083092125 -0.000325734
     0.087532661  0.052548099 13.334241724    -0.000418387 -0.000244778  0.074998602

  length of vectors
    13.871359330 13.853072730 13.334632564     0.082989774  0.083093176  0.075000168


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.181E+03 -.183E+03 0.254E+03   -.184E+03 0.185E+03 -.245E+03   0.339E+01 -.192E+01 -.859E+01
   0.172E+02 -.175E+03 -.319E+03   -.676E+01 0.176E+03 0.319E+03   -.105E+02 -.104E+01 0.537E+00
   -.408E+02 -.341E+03 -.359E+03   0.452E+02 0.349E+03 0.361E+03   -.444E+01 -.817E+01 -.208E+01
   -.247E+03 0.229E+02 -.312E+03   0.241E+03 -.318E+02 0.314E+03   0.615E+01 0.897E+01 -.236E+01
   -.373E+03 0.119E+03 -.426E+03   0.361E+03 -.119E+03 0.424E+03   0.112E+02 0.531E+00 0.142E+01
   0.273E+03 -.189E+02 0.234E+03   -.282E+03 0.192E+02 -.237E+03   0.904E+01 -.341E+00 0.284E+01
   0.356E+03 -.286E+03 0.354E+03   -.365E+03 0.287E+03 -.356E+03   0.905E+01 -.586E+00 0.125E+01
   0.193E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.626E+01 -.968E+01 -.336E+01
   -.118E+03 0.551E+03 0.376E+03   0.121E+03 -.546E+03 -.374E+03   -.278E+01 -.590E+01 -.216E+01
   -.180E+03 -.196E+03 -.151E+03   0.174E+03 0.204E+03 0.153E+03   0.594E+01 -.807E+01 -.132E+01
   0.253E+03 0.732E+02 -.236E+03   -.249E+03 -.733E+02 0.238E+03   -.384E+01 0.800E-01 -.261E+01
   -.907E+02 -.290E+03 0.180E+03   0.952E+02 0.286E+03 -.184E+03   -.452E+01 0.403E+01 0.358E+01
   0.357E+03 0.355E+02 -.314E+03   -.356E+03 -.413E+02 0.317E+03   -.110E+01 0.571E+01 -.293E+01
   0.721E+02 -.170E+03 0.200E+03   -.837E+02 0.171E+03 -.204E+03   0.115E+02 -.851E+00 0.405E+01
   -.448E+03 -.271E+03 0.317E+03   0.459E+03 0.269E+03 -.324E+03   -.115E+02 0.215E+01 0.666E+01
   0.145E+03 -.122E+03 0.235E+03   -.156E+03 0.126E+03 -.240E+03   0.105E+02 -.444E+01 0.448E+01
   0.416E+03 -.511E+02 0.341E+03   -.417E+03 0.560E+02 -.343E+03   0.746E+00 -.493E+01 0.207E+01
   0.191E+03 -.854E+02 -.945E+02   -.195E+03 0.800E+02 0.984E+02   0.382E+01 0.550E+01 -.386E+01
   -.977E+02 0.220E+03 -.138E+03   0.970E+02 -.217E+03 0.138E+03   0.788E+00 -.340E+01 0.309E-01
   0.161E+00 -.191E+03 -.254E+03   0.211E+01 0.201E+03 0.260E+03   -.225E+01 -.994E+01 -.584E+01
   0.107E+03 0.182E+03 0.182E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.317E+00 0.390E+00
   -.221E+03 0.310E+02 0.133E+03   0.220E+03 -.262E+02 -.134E+03   0.101E+01 -.481E+01 0.729E+00
   -.261E+02 -.298E+03 -.333E+03   0.270E+02 0.309E+03 0.338E+03   -.936E+00 -.107E+02 -.580E+01
   -.102E+02 0.125E+03 0.855E+02   0.925E+01 -.119E+03 -.820E+02   0.103E+01 -.662E+01 -.371E+01
   -.101E+03 -.997E+01 -.740E+02   0.997E+02 0.133E+02 0.710E+02   0.173E+01 -.342E+01 0.315E+01
   -.161E+02 -.721E+02 0.741E+02   0.147E+02 0.736E+02 -.727E+02   0.145E+01 -.157E+01 -.145E+01
   0.633E+02 0.222E+03 0.115E+03   -.670E+02 -.221E+03 -.113E+03   0.388E+01 -.913E+00 -.150E+01
   -.344E+02 0.876E+02 0.969E+02   0.361E+02 -.823E+02 -.944E+02   -.177E+01 -.553E+01 -.261E+01
   -.104E+03 0.385E+02 -.110E+03   0.986E+02 -.359E+02 0.107E+03   0.540E+01 -.272E+01 0.322E+01
   -.172E+03 0.503E+02 -.140E+03   0.167E+03 -.462E+02 0.137E+03   0.548E+01 -.428E+01 0.359E+01
   0.907E+02 -.200E+01 0.100E+03   -.905E+02 0.162E+01 -.996E+02   -.251E+00 0.381E+00 -.425E+00
   -.150E+03 -.981E+01 0.465E+02   0.150E+03 0.663E+01 -.442E+02   0.277E-01 0.337E+01 -.243E+01
   0.111E+03 0.977E+02 -.987E+02   -.112E+03 -.998E+02 0.965E+02   0.347E+00 0.221E+01 0.232E+01
   0.563E+02 -.695E+02 -.864E+02   -.569E+02 0.703E+02 0.863E+02   0.514E+00 -.919E+00 0.158E+00
   0.197E+02 0.985E+02 -.586E+02   -.156E+02 -.979E+02 0.572E+02   -.434E+01 -.645E+00 0.149E+01
   -.176E+03 -.162E+03 0.120E+03   0.176E+03 0.157E+03 -.117E+03   0.122E+00 0.512E+01 -.323E+01
   0.142E+03 0.114E+03 -.101E+03   -.140E+03 -.115E+03 0.988E+02   -.260E+01 0.182E+01 0.187E+01
   -.151E+03 0.135E+03 -.300E+03   0.168E+03 -.118E+03 0.327E+03   -.169E+02 -.170E+02 -.269E+02
   0.974E+01 0.205E+03 -.374E+03   -.172E+01 -.200E+03 0.405E+03   -.804E+01 -.471E+01 -.311E+02
   0.111E+03 -.198E+03 -.285E+03   -.121E+03 0.213E+03 0.294E+03   0.103E+02 -.147E+02 -.914E+01
   -.143E+03 0.184E+01 0.308E+03   0.141E+03 0.254E+02 -.333E+03   0.207E+01 -.273E+02 0.248E+02
   0.207E+03 -.217E+03 0.346E+03   -.216E+03 0.235E+03 -.362E+03   0.899E+01 -.187E+02 0.157E+02
   0.964E+02 -.190E+03 -.426E+03   -.109E+03 0.206E+03 0.440E+03   0.129E+02 -.157E+02 -.133E+02
   -.170E+03 -.120E+02 0.296E+03   0.167E+03 0.386E+02 -.319E+03   0.317E+01 -.267E+02 0.234E+02
   -.850E+02 -.204E+03 -.193E+03   0.617E+02 0.220E+03 0.206E+03   0.234E+02 -.157E+02 -.137E+02
   0.143E+03 -.137E+03 0.181E+03   -.168E+03 0.127E+03 -.189E+03   0.253E+02 0.936E+01 0.811E+01
   -.119E+03 -.485E+02 0.503E+03   0.116E+03 0.637E+02 -.519E+03   0.292E+01 -.152E+02 0.166E+02
   0.207E+02 0.158E+03 -.370E+03   -.122E+02 -.147E+03 0.398E+03   -.853E+01 -.106E+02 -.288E+02
   0.237E+02 0.110E+03 0.407E+03   -.255E+02 -.893E+02 -.433E+03   0.181E+01 -.213E+02 0.259E+02
   0.444E+02 0.123E+03 -.314E+03   -.646E+02 -.107E+03 0.339E+03   0.203E+02 -.157E+02 -.252E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.130E+02 0.150E+01 0.293E+02
   -.526E+01 0.787E+02 -.371E+03   -.142E+02 -.613E+02 0.396E+03   0.195E+02 -.173E+02 -.257E+02
   0.744E+02 0.167E+03 0.327E+03   -.546E+02 -.172E+03 -.354E+03   -.199E+02 0.521E+01 0.272E+02
   0.190E+03 0.414E+02 -.268E+03   -.189E+03 -.631E+02 0.288E+03   -.989E+00 0.218E+02 -.198E+02
   -.162E+03 -.749E+02 0.408E+03   0.148E+03 0.739E+02 -.438E+03   0.142E+02 0.964E+00 0.301E+02
   -.250E+03 -.400E+03 0.118E+03   0.259E+03 0.419E+03 -.124E+03   -.915E+01 -.193E+02 0.661E+01
   0.624E+02 -.393E+03 0.456E+02   -.486E+02 0.412E+03 -.683E+02   -.138E+02 -.188E+02 0.227E+02
   0.342E+03 0.274E+02 -.947E+02   -.369E+03 -.716E+01 0.977E+02   0.270E+02 -.203E+02 -.306E+01
   -.218E+03 0.287E+03 0.169E+01   0.239E+03 -.319E+03 -.614E+01   -.206E+02 0.324E+02 0.447E+01
   -.119E+03 -.495E+03 0.873E+01   0.123E+03 0.520E+03 -.115E+02   -.306E+01 -.251E+02 0.275E+01
   0.488E+03 -.132E+03 -.990E+02   -.511E+03 0.144E+03 0.105E+03   0.235E+02 -.127E+02 -.580E+01
   -.196E+03 0.242E+03 0.127E+02   0.216E+03 -.273E+03 -.171E+02   -.203E+02 0.311E+02 0.437E+01
   0.471E+03 -.185E+03 0.134E+02   -.495E+03 0.195E+03 -.106E+02   0.239E+02 -.106E+02 -.287E+01
   -.158E+03 0.383E+03 -.213E+02   0.157E+03 -.418E+03 0.152E+02   0.764E+00 0.355E+02 0.613E+01
   0.210E+03 -.401E+03 -.195E+02   -.220E+03 0.420E+03 0.198E+02   0.104E+02 -.187E+02 -.262E+00
   -.440E+03 0.648E+02 -.152E+03   0.464E+03 -.713E+02 0.163E+03   -.237E+02 0.661E+01 -.104E+02
   0.301E+03 -.246E+03 0.378E+02   -.299E+03 0.278E+03 -.278E+02   -.257E+01 -.316E+02 -.100E+02
   0.198E+03 -.379E+03 -.228E+02   -.210E+03 0.398E+03 0.237E+02   0.115E+02 -.189E+02 -.887E+00
   -.338E+03 -.130E+03 -.670E+02   0.371E+03 0.137E+03 0.849E+02   -.326E+02 -.735E+01 -.180E+02
   -.430E+03 0.103E+03 -.216E+03   0.460E+03 -.903E+02 0.223E+03   -.302E+02 -.130E+02 -.762E+01
   0.193E+03 0.398E+03 0.177E+03   -.222E+03 -.417E+03 -.186E+03   0.286E+02 0.191E+02 0.882E+01
   0.210E+03 0.292E+03 0.113E+03   -.243E+03 -.303E+03 -.118E+03   0.325E+02 0.111E+02 0.449E+01
   0.416E+02 0.423E+03 0.192E+03   -.656E+02 -.443E+03 -.198E+03   0.241E+02 0.202E+02 0.626E+01
   -.560E+02 -.933E+02 -.352E+03   0.345E+02 0.969E+02 0.379E+03   0.216E+02 -.360E+01 -.268E+02
   -.103E+03 -.115E+03 -.494E+03   0.114E+03 0.120E+03 0.520E+03   -.110E+02 -.417E+01 -.264E+02
   0.197E+03 0.601E+02 -.351E+03   -.196E+03 -.831E+02 0.378E+03   -.118E+01 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.136E+02 0.197E+02 0.163E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.119E+03 -.326E+03   -.200E+02 0.124E+02 0.262E+02
   0.248E+03 0.854E+02 -.369E+03   -.248E+03 -.109E+03 0.396E+03   -.812E+00 0.239E+02 -.275E+02
   0.589E+02 0.143E+03 0.282E+03   -.372E+02 -.154E+03 -.301E+03   -.218E+02 0.106E+02 0.187E+02
   0.116E+03 0.227E+02 -.307E+03   -.114E+03 -.449E+02 0.333E+03   -.212E+01 0.223E+02 -.258E+02
   -.121E+03 -.518E+01 0.295E+03   0.115E+03 0.285E+02 -.317E+03   0.537E+01 -.234E+02 0.223E+02
   -.246E+03 -.232E+03 0.406E+03   0.266E+03 0.219E+03 -.434E+03   -.207E+02 0.132E+02 0.281E+02
   -.114E+03 -.108E+03 -.540E+03   0.124E+03 0.105E+03 0.564E+03   -.940E+01 0.300E+01 -.246E+02
   0.170E+03 0.424E+03 0.361E+03   -.160E+03 -.442E+03 -.381E+03   -.100E+02 0.184E+02 0.202E+02
   0.125E+03 0.685E+02 0.489E+03   -.129E+03 -.776E+02 -.515E+03   0.354E+01 0.919E+01 0.258E+02
   -.245E+03 -.420E+02 -.347E+03   0.251E+03 0.228E+02 0.371E+03   -.603E+01 0.193E+02 -.242E+02
   0.248E+03 -.246E+02 0.566E+03   -.254E+03 0.176E+02 -.591E+03   0.517E+01 0.710E+01 0.256E+02
   0.475E+02 -.875E+02 0.365E+03   -.620E+02 0.727E+02 -.392E+03   0.145E+02 0.149E+02 0.274E+02
   -.940E+02 0.122E+03 -.248E+03   0.113E+03 -.107E+03 0.264E+03   -.194E+02 -.154E+02 -.162E+02
   -.362E+03 0.715E+01 -.381E+03   0.372E+03 -.261E+02 0.404E+03   -.953E+01 0.190E+02 -.232E+02
   0.123E+02 -.353E+02 0.798E+02   -.699E+01 0.260E+02 -.568E+02   -.532E+01 0.929E+01 -.231E+02
   0.312E+02 -.153E+02 -.560E+01   -.257E+02 0.675E+01 0.249E+01   -.554E+01 0.859E+01 0.312E+01
   0.192E+03 0.236E+03 0.253E+02   -.207E+03 -.246E+03 0.671E+00   0.148E+02 0.974E+01 -.260E+02
   -.239E+03 -.729E+02 -.870E+02   0.247E+03 0.773E+02 0.600E+02   -.842E+01 -.439E+01 0.271E+02
   0.246E+03 0.291E+03 0.433E+02   -.253E+03 -.295E+03 -.174E+02   0.769E+01 0.430E+01 -.259E+02
   0.147E+03 0.172E+03 0.840E+02   -.159E+03 -.181E+03 -.601E+02   0.124E+02 0.930E+01 -.240E+02
   -.254E+03 -.252E+02 0.690E+02   0.275E+03 0.279E+02 -.492E+02   -.220E+02 -.264E+01 -.198E+02
   -.384E+03 -.612E+02 -.861E+02   0.393E+03 0.643E+02 0.585E+02   -.883E+01 -.303E+01 0.277E+02
   0.903E+02 -.172E+03 -.286E+02   -.862E+02 0.165E+03 0.298E+02   -.408E+01 0.722E+01 -.115E+01
   0.136E+03 0.486E+02 -.739E+02   -.127E+03 -.496E+02 0.474E+02   -.832E+01 0.110E+01 0.266E+02
   -.206E+03 0.263E+03 -.416E+02   0.220E+03 -.275E+03 0.431E+02   -.148E+02 0.122E+02 -.145E+01
   0.323E+03 0.434E+02 -.708E+02   -.324E+03 -.444E+02 0.454E+02   0.127E+00 0.912E+00 0.255E+02
   0.910E+02 0.209E+02 -.300E+02   -.885E+02 -.211E+02 0.488E+01   -.246E+01 0.163E+00 0.252E+02
   -.144E+03 0.250E+03 -.369E+02   0.153E+03 -.273E+03 0.160E+02   -.878E+01 0.232E+02 0.209E+02
   -.291E+03 0.396E+03 -.422E+02   0.303E+03 -.411E+03 0.430E+02   -.122E+02 0.157E+02 -.781E+00
   -.135E+03 -.119E+03 0.188E+02   0.134E+03 0.116E+03 0.795E+01   0.784E+00 0.309E+01 -.268E+02
   -.566E+02 -.129E+03 -.762E+02   0.564E+02 0.133E+03 0.540E+02   0.181E+00 -.377E+01 0.222E+02
   -.177E+03 -.268E+03 0.232E+02   0.177E+03 0.267E+03 0.557E+01   -.500E+00 0.909E+00 -.290E+02
 -----------------------------------------------------------------------------------------------
   -.366E+01 0.220E+02 0.929E+01   -.196E-11 0.568E-13 0.524E-12   0.373E+01 -.219E+02 -.888E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17193      3.87531      3.55322         0.085506     -0.057451      0.091651
     -1.49951     10.52294     10.48568        -0.002912      0.017920      0.008487
      5.39523      6.67408      6.09554        -0.030744      0.008191      0.005996
      1.76616      5.48726     10.41086        -0.050516      0.022337     -0.018510
      8.55015      1.56530      6.11369         0.001997     -0.008638     -0.012892
     -1.41866     10.74762      7.31643        -0.019088     -0.015049     -0.019298
      5.38895      6.65943      2.90473         0.021634     -0.015254      0.028050
      1.55087      5.49708      7.29440        -0.002684     -0.006867      0.003387
      8.49548      1.41389      3.00042         0.009062     -0.010546      0.003030
     -1.41536      2.69271      1.56353         0.070921      0.030375      0.034095
     -1.41157      5.43016     10.49644        -0.020810      0.022790      0.028605
      3.00780      8.22697      7.18660        -0.002699      0.002675     -0.014321
      5.41235      1.55896      6.23533        -0.012952     -0.011976      0.041668
     10.86679      0.21720     11.78680         0.021671     -0.009036     -0.040737
     10.03001      4.19703      2.80356        -0.019896      0.013937     -0.009205
     -2.89844      8.12390      7.15847         0.026255     -0.038060     -0.053133
      4.07728      3.94491      2.81229        -0.010802     -0.012748     -0.000749
      5.29337      9.42028      1.65761        -0.039401      0.022877      0.078853
     -3.67375     11.93841      1.52440         0.050739      0.044201      0.035725
      1.49274     10.83115     10.66179         0.021061     -0.023709      0.049386
      8.51971      9.31705     11.85141         0.017883      0.003594     -0.015092
      1.72222      2.77427     11.75039         0.029126      0.009796     -0.002975
      8.42910      6.72935      6.25318        -0.015669      0.000555     -0.018793
     -1.50166      5.34668      7.31899         0.007979     -0.001608      0.010804
      8.47120      9.33698      1.61516        -0.003910      0.023086     -0.028447
     -3.76283     12.02498     11.71958        -0.029746      0.032978      0.009381
      5.46822      1.19724      3.00492         0.024038      0.014035      0.020668
      5.39446      9.47003     11.78632        -0.013096      0.005466      0.026407
      3.13421      8.19312     10.43013        -0.010794      0.001855     -0.008248
     10.12966      4.12519      6.05065        -0.010549     -0.003029      0.020525
     -1.28259      2.65863     11.68640         0.022136     -0.026583      0.011531
      1.58655     10.91639      7.39367        -0.011707      0.032861      0.009329
     -3.01465      7.97665     10.40575         0.017557     -0.023897     -0.002796
      1.61297      2.56955      1.65550        -0.048489      0.003769     -0.031432
     10.86476      0.14740      1.70540        -0.013477     -0.039990     -0.006632
      8.38908      6.75964      2.98137         0.048866      0.017777      0.037335
      3.79942      4.11695      6.03813         0.006099     -0.002564     -0.002987
     11.68120      1.27415      2.30539        -0.002408      0.000539      0.005775
     -2.24071      9.16743     11.06540         0.010353     -0.004921      0.002540
      0.23723      5.85906     10.67817        -0.000524      0.011864      0.011565
     -1.91844      6.65676      6.72238        -0.016400      0.016460     -0.014746
      1.83015      6.98679      6.84118        -0.010777     -0.012296     -0.000801
      7.08123      1.96897      6.51236        -0.013084     -0.007254      0.010777
      4.92572     10.80305     11.26772         0.012461     -0.007049     -0.010127
      7.03160      9.69462      1.91382        -0.022329      0.013182     -0.006373
     -4.81904     10.92544     11.57239         0.028222     -0.007855     -0.004548
      8.79506      2.93220      2.55938        -0.017014      0.000980      0.034325
      4.55190      5.31980      6.62798         0.010911     -0.002034      0.003445
      5.00876      2.50387      2.35640        -0.009033     -0.018517      0.002718
      2.26398      9.24788     11.05316        -0.011122     -0.010986      0.020751
      0.17468     10.85079      6.77847         0.026350      0.009666     -0.003602
      9.27924      5.18834      6.67369        -0.013838      0.019332      0.003584
      0.12047      2.59345     11.07345        -0.011745     -0.010974     -0.046515
      2.19091      1.19945      2.05097        -0.047560      0.044654      0.056775
      6.99059      6.73050      2.34959         0.027860     -0.047992      0.034656
     11.50241      4.06140      2.02996        -0.018642     -0.012138     -0.025159
     -2.56442     11.73555     10.78950        -0.031732      0.010878     -0.012496
     -1.91224      4.01385     11.35972        -0.016025     -0.001342     -0.026695
     -2.26308      4.16111      6.57342         0.020757     -0.009913     -0.001813
      4.51429      7.94073      6.45919         0.026811      0.023316      0.008905
      4.85168      0.16442      7.05305         0.027011      0.021606     -0.001800
      4.60119      8.31043     11.03707         0.018883     -0.013589     -0.012788
      4.74849      8.04229      2.47301        -0.033468     -0.012673      0.008030
     -2.16784     12.02345      2.39627        -0.025964      0.040342      0.000527
     -4.49465      7.96978      6.67688        -0.009274     -0.000964      0.006305
      2.36683      4.25332     11.19892         0.038772      0.056101     -0.008076
      2.46363      3.68676      2.23650        -0.021390      0.005333     -0.023055
      9.28674      0.10142     11.25605        -0.000810      0.017651      0.011166
      8.96916      8.18889      2.57769         0.039536      0.022044      0.035335
      9.09445      0.28249      6.99648        -0.006469     -0.011078     -0.030069
      2.30119      4.33157      6.40136         0.014788      0.000746      0.031552
     -4.48646      8.16728     10.76404        -0.000745     -0.011447     -0.007591
      9.37436      0.32426      2.15479         0.028916      0.009206     -0.015436
      0.20705      2.68149      2.21487        -0.018382      0.014478     -0.011094
     -0.13241     10.73340     11.22382         0.004612     -0.010467      0.011126
     -2.49022      6.70073     11.03163        -0.010250     -0.015253      0.011063
     -0.02317      5.04803      7.01470         0.011315     -0.006911     -0.016382
      2.43681      9.83497      6.76650         0.008491     -0.018506     -0.015865
      4.30307      2.84882      6.68537        -0.008814      0.013317     -0.005211
      6.84012      9.20137     11.42717        -0.009850     -0.005192     -0.004525
      4.43603     10.81838      2.24092        -0.012549     -0.027763      0.017248
      2.59604      1.34093     11.26167        -0.009161     -0.013410     -0.047764
      9.28647      5.74101      2.33029        -0.024275     -0.047262      0.035367
      6.81289      6.61016      6.78938        -0.001267     -0.000275     -0.032275
      6.96530      0.96381      2.63330        -0.013318     -0.013686     -0.050785
     -2.06172      9.50414      6.58588         0.008112      0.018849     -0.014135
      2.70900      6.78892     10.86283         0.007554      0.022358      0.012675
      4.74398      5.39043      2.20172         0.001072     -0.004224      0.001557
     11.73626      1.59224     11.16960        -0.009841      0.042654     -0.055764
     -4.46411     10.42704      1.85895        -0.012708     -0.013106     -0.020419
      9.66682      2.72419      6.50490         0.035869      0.003069     -0.010600
     -1.17384      2.47257     13.18895         0.011452     -0.019196      0.000684
     -1.33746     10.43494      8.90561         0.001377     -0.000464      0.001018
     -1.78648      5.17078      8.78418        -0.000230     -0.005148      0.005137
      3.25860      8.29312      8.93940        -0.021678     -0.023448      0.014032
      5.29168      1.22848      4.50243        -0.005014     -0.013515     -0.006392
      5.13632      9.28820     13.26548         0.028200      0.011829     -0.036407
     -3.24620     12.06502     13.15315        -0.045511      0.007740      0.006456
     10.27141      4.21021      4.56434         0.010747      0.000210     -0.025769
      5.48691      6.50418      4.49407         0.023361      0.002454      0.004146
     -2.78384      8.00159      8.92281         0.015602      0.008810      0.015853
      1.97167      5.24802      8.81554         0.005513      0.025415     -0.009251
      3.89282      4.04264      4.54215        -0.011555     -0.005431      0.006435
     10.90617      0.14943      0.19873        -0.001499      0.002885     -0.003235
      8.64014      8.81681      0.19667        -0.011670      0.015836     -0.024226
      8.78332      1.15991      4.56654        -0.018905      0.014193      0.021221
      1.53013     10.81317      8.88904        -0.007462     -0.014789      0.005765
      1.61013      2.67989      0.14056         0.005281     -0.061128     -0.013719
      8.40238      6.71892      4.47069        -0.028486     -0.029868     -0.071673
 -----------------------------------------------------------------------------------
    total drift:                                0.068697      0.053404      0.414325


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40341169 eV

  energy  without entropy=    -1006.40341169  energy(sigma->0) =    -1006.40341169
 


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


    POTLOK:  cpu time      2.2100: real time      2.2157


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


 stress matrix after NEB project (eV)
     -0.08062      0.16689     -0.19054
      0.16717      0.37102     -0.14187
     -0.18982     -0.14317     -0.36808
  FORCES: max atom, RMS     0.137883    0.040274
  FORCE total and by dimension    0.420476    0.091651
  Stress total and by dimension    0.669621    0.371016


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


    WAVPRE:  cpu time     10.0578: real time     10.2564
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43002.98 KBytes
  max/ min on nodes  :       1482.67        919.65

    ORTHCH:  cpu time      0.1615: real time      0.1622
    POTLOK:  cpu time      2.2793: real time      2.2851
    EDDIAG:  cpu time      0.4899: real time      0.4911
     LOOP+:  cpu time     59.5195: real time     59.8616


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




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


    TRIAL :  cpu time      2.6549: real time      2.6621
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6640: real time      2.6713

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1708636E-01  (-0.4344046E+00)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753733 magnetization       0.0274659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64057.95063475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41187981
  PAW double counting   =     84728.67886328   -92162.23915354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.81950204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38632541 eV

  energy without entropy =    -1006.38632541  energy(sigma->0) =    -1006.38632541


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




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


    TRIAL :  cpu time      2.8705: real time      2.8784
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8714: real time      2.8797

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1832675E-01  (-0.1832674E-01)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753733 magnetization       0.0274659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64057.95063475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41187981
  PAW double counting   =     84728.67886328   -92162.23915354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.83782879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40465216 eV

  energy without entropy =    -1006.40465216  energy(sigma->0) =    -1006.40465216


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




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


    TRIAL :  cpu time      3.1310: real time      3.1396
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1321: real time      3.1409

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1295505E-02  (-0.1295504E-02)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753733 magnetization       0.0274659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64057.95063475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41187981
  PAW double counting   =     84728.67886328   -92162.23915354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.83912429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40594766 eV

  energy without entropy =    -1006.40594766  energy(sigma->0) =    -1006.40594766


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




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


    TRIAL :  cpu time      3.0579: real time      3.0661
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0592: real time      3.0677

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1009026E-03  (-0.1009020E-03)
 number of electron     771.0000148 magnetization       1.0000000
 augmentation part      164.1753733 magnetization       0.0274659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64057.95063475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41187981
  PAW double counting   =     84728.67886328   -92162.23915354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.83922519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40604856 eV

  energy without entropy =    -1006.40604856  energy(sigma->0) =    -1006.40604856


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




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


    TRIAL :  cpu time      3.2911: real time      3.2999
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      3.4285: real time      3.4386

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1798986E-04  (-0.1799095E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1695956 magnetization       0.0281838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64057.95063475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41187981
  PAW double counting   =     84728.67886328   -92162.23915354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.83924318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40606655 eV

  energy without entropy =    -1006.40606655  energy(sigma->0) =    -1006.40606655


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




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


    POTLOK:  cpu time      0.3912: real time      0.3921
    SETDIJ:  cpu time      1.7676: real time      1.7722
    TRIAL :  cpu time      1.7065: real time      1.7114
    CORREC:  cpu time      3.0074: real time      3.0155
    CHARGE:  cpu time      0.1376: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.0114: real time      7.0306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2387550E-02  (-0.1632907E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1724182 magnetization       0.0283402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64055.42549573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33092931
  PAW double counting   =     84731.22701831   -92164.57999146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.48836127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40367900 eV

  energy without entropy =    -1006.40367900  energy(sigma->0) =    -1006.40367900


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




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


    POTLOK:  cpu time      0.4357: real time      0.4377
    SETDIJ:  cpu time      1.8184: real time      1.8231
    TRIAL :  cpu time      1.8401: real time      1.8453
    CORREC:  cpu time     12.5268: real time     12.5606
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time     16.7602: real time     16.8064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833622E-03  (-0.1999341E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1735778 magnetization       0.0285689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64055.89418618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35073089
  PAW double counting   =     84731.58103939   -92165.15997500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.81369329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40386236 eV

  energy without entropy =    -1006.40386236  energy(sigma->0) =    -1006.40386236


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




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


    POTLOK:  cpu time      0.4070: real time      0.4082
    SETDIJ:  cpu time      1.8207: real time      1.8255
    TRIAL :  cpu time      1.7530: real time      1.7577
    CORREC:  cpu time      3.1256: real time      3.1340
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2439: real time      7.2638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6669684E-03  (-0.2504232E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1757162 magnetization       0.0282389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64055.97544517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35940837
  PAW double counting   =     84730.89939128   -92164.41688431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.80322133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40452933 eV

  energy without entropy =    -1006.40452933  energy(sigma->0) =    -1006.40452933


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




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


    POTLOK:  cpu time      0.4012: real time      0.4022
    SETDIJ:  cpu time      1.8499: real time      1.8547
    TRIAL :  cpu time      1.6942: real time      1.6991
    CORREC:  cpu time      3.1051: real time      3.1135
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1943: real time      7.2141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2339483E-03  (-0.1366478E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1740139 magnetization       0.0279351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.54834903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38329515
  PAW double counting   =     84731.11003415   -92164.79645521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.08551016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40476328 eV

  energy without entropy =    -1006.40476328  energy(sigma->0) =    -1006.40476328


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




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


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      2.0895: real time      2.0949
    TRIAL :  cpu time      1.8360: real time      1.8413
    CORREC:  cpu time      3.1086: real time      3.1170
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.6389: real time      7.6594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399513E-03  (-0.1485554E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1726766 magnetization       0.0279963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.46001503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38105474
  PAW double counting   =     84730.55368935   -92164.05550833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.35634578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40490323 eV

  energy without entropy =    -1006.40490323  energy(sigma->0) =    -1006.40490323


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




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


    POTLOK:  cpu time      0.4037: real time      0.4049
    SETDIJ:  cpu time      1.8176: real time      1.8224
    TRIAL :  cpu time      1.6906: real time      1.6953
    CORREC:  cpu time      3.0685: real time      3.0768
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1189: real time      7.1388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499207E-03  (-0.6145790E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1737719 magnetization       0.0281532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.45409169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38158033
  PAW double counting   =     84730.02553386   -92163.38257751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.50771997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40505315 eV

  energy without entropy =    -1006.40505315  energy(sigma->0) =    -1006.40505315


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




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


    POTLOK:  cpu time      0.3946: real time      0.3955
    SETDIJ:  cpu time      1.8224: real time      1.8272
    TRIAL :  cpu time      1.6978: real time      1.7027
    CORREC:  cpu time      2.6312: real time      2.6379
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.6838: real time      6.7017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5972356E-04  ( 0.2434738E-02)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1738467 magnetization       0.0282041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.73143091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39204518
  PAW double counting   =     84730.11031178   -92163.56529088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.14296987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40511288 eV

  energy without entropy =    -1006.40511288  energy(sigma->0) =    -1006.40511288


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




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


    POTLOK:  cpu time      0.3936: real time      0.3948
    SETDIJ:  cpu time      1.8250: real time      1.8298
    TRIAL :  cpu time      1.6872: real time      1.6919
    CORREC:  cpu time     12.5233: real time     12.5571
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time     16.5962: real time     16.6413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3561346E-04  (-0.2205268E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1720113 magnetization       0.0280861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.73856213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39179044
  PAW double counting   =     84730.04197892   -92163.50085541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.13172213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40514849 eV

  energy without entropy =    -1006.40514849  energy(sigma->0) =    -1006.40514849


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




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


    POTLOK:  cpu time      0.4218: real time      0.4228
    SETDIJ:  cpu time      1.8445: real time      1.8493
    TRIAL :  cpu time      1.6951: real time      1.7000
    CORREC:  cpu time      3.0576: real time      3.0658
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1567: real time      7.1761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1811587E-04  (-0.1249459E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1740734 magnetization       0.0281284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.24876923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37055989
  PAW double counting   =     84729.43035553   -92162.71376477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.77573363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40513037 eV

  energy without entropy =    -1006.40513037  energy(sigma->0) =    -1006.40513037


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




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


    POTLOK:  cpu time      0.3949: real time      0.3961
    SETDIJ:  cpu time      1.8231: real time      1.8277
    TRIAL :  cpu time      1.7047: real time      1.7097
    CORREC:  cpu time      3.1510: real time      3.1594
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2115: real time      7.2312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204903E-03  (-0.2203928E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1736505 magnetization       0.0281471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.64396865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38582048
  PAW double counting   =     84729.87297348   -92163.36093081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.19136719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40525086 eV

  energy without entropy =    -1006.40525086  energy(sigma->0) =    -1006.40525086


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




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


    POTLOK:  cpu time      0.3953: real time      0.3965
    SETDIJ:  cpu time      1.8124: real time      1.8171
    TRIAL :  cpu time      1.6925: real time      1.6971
    CORREC:  cpu time      3.0847: real time      3.0930
    CHARGE:  cpu time      0.1568: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.1425: real time      7.1624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2284933E-04  (-0.2637289E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1730396 magnetization       0.0281613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.58168704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38315763
  PAW double counting   =     84729.75751648   -92163.21597653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.28050608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40527371 eV

  energy without entropy =    -1006.40527371  energy(sigma->0) =    -1006.40527371


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




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


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8355: real time      1.8403
    TRIAL :  cpu time      1.8321: real time      1.8373
    CORREC:  cpu time      3.1630: real time      3.1714
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4379: real time      7.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2925249E-04  (-0.4824208E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728387 magnetization       0.0281679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.50558738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37921915
  PAW double counting   =     84729.57125145   -92162.99882675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.38358126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40530297 eV

  energy without entropy =    -1006.40530297  energy(sigma->0) =    -1006.40530297


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




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


    POTLOK:  cpu time      0.4141: real time      0.4151
    SETDIJ:  cpu time      1.8514: real time      1.8563
    TRIAL :  cpu time      1.7303: real time      1.7353
    CORREC:  cpu time      3.0428: real time      3.0510
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1768: real time      7.1964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5861872E-04  (-0.1471169E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1724720 magnetization       0.0281345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.52674165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37786191
  PAW double counting   =     84729.38187405   -92162.84118221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.32939551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40536159 eV

  energy without entropy =    -1006.40536159  energy(sigma->0) =    -1006.40536159


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




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


    POTLOK:  cpu time      0.3961: real time      0.3973
    SETDIJ:  cpu time      1.8439: real time      1.8485
    TRIAL :  cpu time      1.7908: real time      1.7960
    CORREC:  cpu time      3.0920: real time      3.1002
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2608: real time      7.2806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482223E-04  (-0.5677036E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1725556 magnetization       0.0281109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.45990080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37473817
  PAW double counting   =     84729.20964664   -92162.64209137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.41999088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40537641 eV

  energy without entropy =    -1006.40537641  energy(sigma->0) =    -1006.40537641


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




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


    POTLOK:  cpu time      0.3956: real time      0.3968
    SETDIJ:  cpu time      1.8129: real time      1.8177
    TRIAL :  cpu time      1.6875: real time      1.6921
    CORREC:  cpu time      3.0664: real time      3.0747
    CHARGE:  cpu time      0.1376: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1011: real time      7.1209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6886359E-05  (-0.6177848E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1730046 magnetization       0.0281268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.45833268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37475618
  PAW double counting   =     84729.12659328   -92162.56123289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.41938901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40538329 eV

  energy without entropy =    -1006.40538329  energy(sigma->0) =    -1006.40538329


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




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


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      1.8165: real time      1.8213
    TRIAL :  cpu time      1.8163: real time      1.8215
    CORREC:  cpu time      3.1907: real time      3.1992
    CHARGE:  cpu time      0.1655: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.4169: real time      7.4372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2061657E-05  (-0.3779230E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1730830 magnetization       0.0281200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.53379960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37812984
  PAW double counting   =     84729.15274476   -92162.61998784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31469434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40538536 eV

  energy without entropy =    -1006.40538536  energy(sigma->0) =    -1006.40538536


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




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


    POTLOK:  cpu time      0.4284: real time      0.4294
    SETDIJ:  cpu time      1.8276: real time      1.8324
    TRIAL :  cpu time      1.9245: real time      1.9301
    CORREC:  cpu time      3.1433: real time      3.1518
    CHARGE:  cpu time      0.1370: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4619: real time      7.4825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3231689E-05  (-0.5297456E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1727365 magnetization       0.0280948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.54349518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37889497
  PAW double counting   =     84729.10684108   -92162.57283801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30701329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40538859 eV

  energy without entropy =    -1006.40538859  energy(sigma->0) =    -1006.40538859


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




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


    POTLOK:  cpu time      0.3969: real time      0.3979
    SETDIJ:  cpu time      1.8489: real time      1.8538
    TRIAL :  cpu time      1.6793: real time      1.6839
    CORREC:  cpu time      3.1318: real time      3.1405
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.2160: real time      7.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2883011E-05  (-0.2123745E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728093 magnetization       0.0280949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.48534127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37670954
  PAW double counting   =     84729.01847657   -92162.45082822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.39662991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539147 eV

  energy without entropy =    -1006.40539147  energy(sigma->0) =    -1006.40539147


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




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


    POTLOK:  cpu time      0.4149: real time      0.4159
    SETDIJ:  cpu time      1.8273: real time      1.8320
    TRIAL :  cpu time      1.6825: real time      1.6873
    CORREC:  cpu time      3.0755: real time      3.0838
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1440: real time      7.1638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2388420E-05  (-0.1935618E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729536 magnetization       0.0281010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.50786106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37766355
  PAW double counting   =     84729.01872224   -92162.45742977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.36871065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539386 eV

  energy without entropy =    -1006.40539386  energy(sigma->0) =    -1006.40539386


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




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


    POTLOK:  cpu time      0.4283: real time      0.4293
    SETDIJ:  cpu time      1.8241: real time      1.8289
    TRIAL :  cpu time      1.8680: real time      1.8734
    CORREC:  cpu time      3.1874: real time      3.1959
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4459: real time      7.4664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928434E-05  (-0.2923791E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1727901 magnetization       0.0280916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.54196222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37905950
  PAW double counting   =     84729.03635978   -92162.48812876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.32294591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539579 eV

  energy without entropy =    -1006.40539579  energy(sigma->0) =    -1006.40539579


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




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


    POTLOK:  cpu time      0.3976: real time      0.3988
    SETDIJ:  cpu time      1.7983: real time      1.8030
    TRIAL :  cpu time      1.8403: real time      1.8454
    CORREC:  cpu time      3.0918: real time      3.1004
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2659: real time      7.2859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2135799E-05  (-0.1414830E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728086 magnetization       0.0280907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.51639018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37817117
  PAW double counting   =     84728.97961264   -92162.41400002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.36501337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539792 eV

  energy without entropy =    -1006.40539792  energy(sigma->0) =    -1006.40539792


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




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


    POTLOK:  cpu time      0.3974: real time      0.3983
    SETDIJ:  cpu time      1.8639: real time      1.8688
    TRIAL :  cpu time      1.6812: real time      1.6861
    CORREC:  cpu time      3.1356: real time      3.1441
    CHARGE:  cpu time      0.1495: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.2286: real time      7.2483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305627E-05  (-0.1007199E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728764 magnetization       0.0280933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.52510887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37857203
  PAW double counting   =     84728.96571108   -92162.40058722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.35620807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539923 eV

  energy without entropy =    -1006.40539923  energy(sigma->0) =    -1006.40539923


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




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


    POTLOK:  cpu time      0.4757: real time      0.4768
    SETDIJ:  cpu time      1.8312: real time      1.8360
    TRIAL :  cpu time      1.8015: real time      1.8066
    CORREC:  cpu time      3.1104: real time      3.1189
    CHARGE:  cpu time      0.1407: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.3603: real time      7.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6498158E-06  (-0.3560100E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729018 magnetization       0.0280940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.53912220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37910517
  PAW double counting   =     84728.97806695   -92162.41942334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.33624829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539988 eV

  energy without entropy =    -1006.40539988  energy(sigma->0) =    -1006.40539988


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




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


    POTLOK:  cpu time      0.4111: real time      0.4124
    SETDIJ:  cpu time      1.8546: real time      1.8595
    TRIAL :  cpu time      1.8074: real time      1.8123
    CORREC:  cpu time      3.1813: real time      3.1901
    CHARGE:  cpu time      0.1869: real time      0.1873
    --------------------------------------------
      LOOP:  cpu time      7.4421: real time      7.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1040025E-06  (-0.2577770E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729157 magnetization       0.0280940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.54482377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37932070
  PAW double counting   =     84728.98145837   -92162.42522132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.32835579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40539998 eV

  energy without entropy =    -1006.40539998  energy(sigma->0) =    -1006.40539998


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




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


    POTLOK:  cpu time      0.4143: real time      0.4153
    SETDIJ:  cpu time      1.8183: real time      1.8231
    TRIAL :  cpu time      1.8207: real time      1.8259
    CORREC:  cpu time      3.1407: real time      3.1492
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3332: real time      7.3530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7839117E-07  (-0.2341995E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729240 magnetization       0.0280936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.54830599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37945151
  PAW double counting   =     84728.98229338   -92162.42735668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.32370410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540006 eV

  energy without entropy =    -1006.40540006  energy(sigma->0) =    -1006.40540006


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




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


    POTLOK:  cpu time      0.3994: real time      0.4007
    SETDIJ:  cpu time      1.8088: real time      1.8133
    TRIAL :  cpu time      1.6918: real time      1.6968
    CORREC:  cpu time      3.1347: real time      3.1433
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.1997: real time      7.2196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002336E-06  (-0.2243248E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729284 magnetization       0.0280930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55073788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37954203
  PAW double counting   =     84728.98179367   -92162.42761676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.32060304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540016 eV

  energy without entropy =    -1006.40540016  energy(sigma->0) =    -1006.40540016


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




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


    POTLOK:  cpu time      0.4621: real time      0.4634
    SETDIJ:  cpu time      1.8361: real time      1.8410
    TRIAL :  cpu time      1.7098: real time      1.7145
    CORREC:  cpu time      3.0439: real time      3.0520
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1912: real time      7.2108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135195E-06  (-0.2159687E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729302 magnetization       0.0280922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55245905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37960518
  PAW double counting   =     84728.98043178   -92162.42665204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31854797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540027 eV

  energy without entropy =    -1006.40540027  energy(sigma->0) =    -1006.40540027


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




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


    POTLOK:  cpu time      0.3992: real time      0.4001
    SETDIJ:  cpu time      1.8182: real time      1.8230
    TRIAL :  cpu time      1.9229: real time      1.9284
    CORREC:  cpu time      3.2190: real time      3.2276
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      7.5256: real time      7.5464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134758E-06  (-0.2062759E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729306 magnetization       0.0280915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55370417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37964983
  PAW double counting   =     84728.97858205   -92162.42496524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31718469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540039 eV

  energy without entropy =    -1006.40540039  energy(sigma->0) =    -1006.40540039


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




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


    POTLOK:  cpu time      0.4149: real time      0.4162
    SETDIJ:  cpu time      1.8199: real time      1.8245
    TRIAL :  cpu time      1.7502: real time      1.7553
    CORREC:  cpu time      3.1140: real time      3.1224
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.2606: real time      7.2809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1027220E-06  (-0.2000949E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729303 magnetization       0.0280908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55467356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37968366
  PAW double counting   =     84728.97655864   -92162.42298268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31620838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540049 eV

  energy without entropy =    -1006.40540049  energy(sigma->0) =    -1006.40540049


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




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


    POTLOK:  cpu time      0.4017: real time      0.4030
    SETDIJ:  cpu time      1.8480: real time      1.8529
    TRIAL :  cpu time      1.7094: real time      1.7141
    CORREC:  cpu time      3.1271: real time      3.1354
    CHARGE:  cpu time      0.1381: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2254: real time      7.2457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9292853E-07  (-0.2053915E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729296 magnetization       0.0280901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55551068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37971207
  PAW double counting   =     84728.97453007   -92162.42094315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31541072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540058 eV

  energy without entropy =    -1006.40540058  energy(sigma->0) =    -1006.40540058


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




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


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8199: real time      1.8247
    TRIAL :  cpu time      1.7233: real time      1.7283
    CORREC:  cpu time      3.0414: real time      3.0496
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1475: real time      7.1669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010776E-06  (-0.2415512E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729284 magnetization       0.0280893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55631585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37973868
  PAW double counting   =     84728.97245010   -92162.41882916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31466628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540068 eV

  energy without entropy =    -1006.40540068  energy(sigma->0) =    -1006.40540068


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




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


    POTLOK:  cpu time      0.3997: real time      0.4007
    SETDIJ:  cpu time      1.8348: real time      1.8396
    TRIAL :  cpu time      1.8008: real time      1.8059
    CORREC:  cpu time      3.1909: real time      3.2000
    CHARGE:  cpu time      0.1673: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      7.3943: real time      7.4151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1718436E-06  (-0.3937243E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729260 magnetization       0.0280879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55722530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37976794
  PAW double counting   =     84728.97001489   -92162.41634121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31383901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540086 eV

  energy without entropy =    -1006.40540086  energy(sigma->0) =    -1006.40540086


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




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


    POTLOK:  cpu time      0.4683: real time      0.4696
    SETDIJ:  cpu time      1.8219: real time      1.8267
    TRIAL :  cpu time      1.9602: real time      1.9654
    CORREC:  cpu time      3.1868: real time      3.1957
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.5752: real time      7.5959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5284091E-06  (-0.6931986E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729206 magnetization       0.0280855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.55865336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37981253
  PAW double counting   =     84728.96608791   -92162.41231477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31255551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540139 eV

  energy without entropy =    -1006.40540139  energy(sigma->0) =    -1006.40540139


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




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


    POTLOK:  cpu time      0.3995: real time      0.4005
    SETDIJ:  cpu time      1.8491: real time      1.8540
    TRIAL :  cpu time      1.7267: real time      1.7320
    CORREC:  cpu time      3.0406: real time      3.0488
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1538: real time      7.1736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007575E-05  (-0.3293798E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729171 magnetization       0.0280843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56109759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37988587
  PAW double counting   =     84728.95914930   -92162.40518074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.31038105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540239 eV

  energy without entropy =    -1006.40540239  energy(sigma->0) =    -1006.40540239


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




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


    POTLOK:  cpu time      0.4035: real time      0.4044
    SETDIJ:  cpu time      1.8347: real time      1.8398
    TRIAL :  cpu time      1.7635: real time      1.7686
    CORREC:  cpu time      3.0637: real time      3.0736
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2031: real time      7.2248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3605091E-06  (-0.4172540E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729122 magnetization       0.0280829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56221965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37991742
  PAW double counting   =     84728.95570889   -92162.40162776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30940348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540275 eV

  energy without entropy =    -1006.40540275  energy(sigma->0) =    -1006.40540275


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




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


    POTLOK:  cpu time      0.3995: real time      0.4007
    SETDIJ:  cpu time      1.8215: real time      1.8262
    TRIAL :  cpu time      1.7302: real time      1.7353
    CORREC:  cpu time      3.2162: real time      3.2247
    CHARGE:  cpu time      0.1730: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      7.3414: real time      7.3619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5374459E-06  (-0.3124342E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1729090 magnetization       0.0280820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56358430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37995410
  PAW double counting   =     84728.95134160   -92162.39711611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30822040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540329 eV

  energy without entropy =    -1006.40540329  energy(sigma->0) =    -1006.40540329


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




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


    POTLOK:  cpu time      0.4846: real time      0.4858
    SETDIJ:  cpu time      1.8519: real time      1.8567
    TRIAL :  cpu time      1.7201: real time      1.7252
    CORREC:  cpu time      3.1283: real time      3.1367
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.3408: real time      7.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2883608E-06  (-0.1155017E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728941 magnetization       0.0280780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56437743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37997437
  PAW double counting   =     84728.94861707   -92162.39429656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30754287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540358 eV

  energy without entropy =    -1006.40540358  energy(sigma->0) =    -1006.40540358


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




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


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.8339: real time      1.8387
    TRIAL :  cpu time      1.7507: real time      1.7558
    CORREC:  cpu time      3.0750: real time      3.0834
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.2771: real time      7.2973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467270E-05  (-0.2003312E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728913 magnetization       0.0280773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56789772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38006295
  PAW double counting   =     84728.93626248   -92162.38152603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30452855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540505 eV

  energy without entropy =    -1006.40540505  energy(sigma->0) =    -1006.40540505


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




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


    POTLOK:  cpu time      0.4032: real time      0.4044
    SETDIJ:  cpu time      1.8763: real time      1.8812
    TRIAL :  cpu time      1.9404: real time      1.9456
    CORREC:  cpu time      3.1932: real time      3.2020
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.5508: real time      7.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371372E-06  (-0.1855919E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728885 magnetization       0.0280766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56847951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38007679
  PAW double counting   =     84728.93400107   -92162.37920439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30402096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540518 eV

  energy without entropy =    -1006.40540518  energy(sigma->0) =    -1006.40540518


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




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


    POTLOK:  cpu time      0.4118: real time      0.4128
    SETDIJ:  cpu time      1.8190: real time      1.8238
    TRIAL :  cpu time      1.7644: real time      1.7695
    CORREC:  cpu time      3.1687: real time      3.1772
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.3345: real time      7.3545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096050E-06  (-0.1768210E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728860 magnetization       0.0280760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56893677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38008623
  PAW double counting   =     84728.93191688   -92162.37703882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30365463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540529 eV

  energy without entropy =    -1006.40540529  energy(sigma->0) =    -1006.40540529


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




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


    POTLOK:  cpu time      0.4811: real time      0.4824
    SETDIJ:  cpu time      1.8654: real time      1.8701
    TRIAL :  cpu time      1.7619: real time      1.7671
    CORREC:  cpu time      3.1527: real time      3.1611
    CHARGE:  cpu time      0.1686: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      7.4308: real time      7.4515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9794894E-07  (-0.1776658E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728830 magnetization       0.0280753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56941799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38009654
  PAW double counting   =     84728.92983370   -92162.37490482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30323464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540539 eV

  energy without entropy =    -1006.40540539  energy(sigma->0) =    -1006.40540539


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




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


    POTLOK:  cpu time      0.4101: real time      0.4111
    SETDIJ:  cpu time      1.8068: real time      1.8115
    TRIAL :  cpu time      1.6871: real time      1.6920
    CORREC:  cpu time      3.1571: real time      3.1655
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1995: real time      7.2194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046865E-06  (-0.2111583E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728799 magnetization       0.0280746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.56985969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38010445
  PAW double counting   =     84728.92759574   -92162.37259043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30287739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540550 eV

  energy without entropy =    -1006.40540550  energy(sigma->0) =    -1006.40540550


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




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


    POTLOK:  cpu time      0.4133: real time      0.4143
    SETDIJ:  cpu time      1.8066: real time      1.8114
    TRIAL :  cpu time      1.7718: real time      1.7769
    CORREC:  cpu time      3.1520: real time      3.1605
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2821: real time      7.3021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1796870E-06  (-0.3961638E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728726 magnetization       0.0280731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57043307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38011535
  PAW double counting   =     84728.92489723   -92162.36983650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30237051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540568 eV

  energy without entropy =    -1006.40540568  energy(sigma->0) =    -1006.40540568


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




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


    POTLOK:  cpu time      0.4041: real time      0.4054
    SETDIJ:  cpu time      1.8202: real time      1.8248
    TRIAL :  cpu time      1.7120: real time      1.7169
    CORREC:  cpu time     12.6381: real time     12.6724
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time     16.7126: real time     16.7583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6211776E-06  (-0.1476712E-07)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728686 magnetization       0.0280695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57126200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38012570
  PAW double counting   =     84728.91948429   -92162.36420523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30177089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540630 eV

  energy without entropy =    -1006.40540630  energy(sigma->0) =    -1006.40540630


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




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


    POTLOK:  cpu time      0.4008: real time      0.4017
    SETDIJ:  cpu time      1.8186: real time      1.8233
    TRIAL :  cpu time      1.6854: real time      1.6904
    CORREC:  cpu time      3.0457: real time      3.0538
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.0885: real time      7.1082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1486231E-05  (-0.1924472E-05)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728347 magnetization       0.0280667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57871319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38033668
  PAW double counting   =     84728.90407348   -92162.35027966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.29304692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540778 eV

  energy without entropy =    -1006.40540778  energy(sigma->0) =    -1006.40540778


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




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


    POTLOK:  cpu time      0.4018: real time      0.4027
    SETDIJ:  cpu time      1.8459: real time      1.8507
    TRIAL :  cpu time      1.8265: real time      1.8317
    CORREC:  cpu time      3.0518: real time      3.0601
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2644: real time      7.2842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965484E-05  (-0.5001145E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728425 magnetization       0.0280670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57284978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38010584
  PAW double counting   =     84728.89615918   -92162.33914418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.30190262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540975 eV

  energy without entropy =    -1006.40540975  energy(sigma->0) =    -1006.40540975


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




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


    POTLOK:  cpu time      0.4054: real time      0.4066
    SETDIJ:  cpu time      1.8098: real time      1.8144
    TRIAL :  cpu time      1.7710: real time      1.7761
    CORREC:  cpu time      3.2151: real time      3.2245
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.3518: real time      7.3725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2684246E-06  (-0.5146591E-07)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728475 magnetization       0.0280671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57480061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38017896
  PAW double counting   =     84728.89712490   -92162.34097629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.29915881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40541002 eV

  energy without entropy =    -1006.40541002  energy(sigma->0) =    -1006.40541002


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




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


    POTLOK:  cpu time      0.4704: real time      0.4716
    SETDIJ:  cpu time      1.8152: real time      1.8195
    TRIAL :  cpu time      1.7337: real time      1.7381
    CORREC:  cpu time      3.1455: real time      3.1533
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.3358: real time      7.3539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1094159E-06  (-0.1002547E-06)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728380 magnetization       0.0280665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57616046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38022904
  PAW double counting   =     84728.89769557   -92162.34211293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.29728295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540991 eV

  energy without entropy =    -1006.40540991  energy(sigma->0) =    -1006.40540991


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




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


    POTLOK:  cpu time      0.4096: real time      0.4105
    SETDIJ:  cpu time      1.8573: real time      1.8617
    TRIAL :  cpu time      1.6924: real time      1.6966
    CORREC:  cpu time      3.0461: real time      3.0536
    EDDIAG:  cpu time      0.4609: real time      0.4620
    CHARGE:  cpu time      0.1355: real time      0.1358
    --------------------------------------------
      LOOP:  cpu time      7.6026: real time      7.6217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7974450E-08  (-0.5274540E-07)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728440 magnetization       0.0280666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.40786020
  Ewald energy   TEWEN  =     -5709.15247998
  -Hartree energ DENC   =    -64056.57516286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38018624
  PAW double counting   =     84728.89467308   -92162.33832598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.29900222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40540992 eV

  energy without entropy =    -1006.40540992  energy(sigma->0) =    -1006.40540992


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


  average scaling for gradient   0.3667


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5247       2 -52.8079       3 -52.0749       4 -52.4928       5 -53.3631
       6 -52.1626       7 -52.2942       8 -53.2077       9 -53.4762      10-104.5536
      11-105.3565      12-105.1257      13-105.1355      14-104.7147      15-105.0588
      16-104.4701      17-105.2327      18-105.5357      19-105.8063      20-104.5979
      21-106.0626      22-105.0694      23-104.5085      24 -85.6664      25 -85.5609
      26 -85.1279      27 -85.0951      28 -85.3672      29 -85.4196      30 -85.6591
      31 -84.2826      32 -85.0829      33 -84.9216      34 -84.4179      35 -84.8708
      36 -85.4094      37 -85.1039      38-124.8412      39-125.7582      40-124.0685
      41-125.3272      42-124.2441      43-124.2862      44-125.2105      45-125.5698
      46-125.4250      47-124.9828      48-125.5769      49-125.2071      50-125.2157
      51-125.5674      52-125.3404      53-124.6039      54-124.8859      55-125.8633
      56-122.5890      57-125.7805      58-124.6235      59-126.7881      60-123.6130
      61-123.6446      62-126.5690      63-123.8505      64-125.1547      65-122.3552
      66-123.7734      67-124.6220      68-122.4747      69-126.6536      70-125.8300
      71-125.8073      72-125.2168      73-125.8158      74-124.5787      75-123.8902
      76-125.0157      77-126.2595      78-125.0410      79-125.0810      80-125.5108
      81-125.0545      82-125.1033      83-125.3033      84-123.5208      85-125.9761
      86-123.5697      87-125.8462      88-123.8465      89-124.5222      90-125.6018
      91-126.2691      92-124.6070      93-124.8055      94-125.5244      95-125.3506
      96-125.1313      97-125.4631      98-125.3431      99-125.5010     100-124.5971
     101-124.9694     102-124.9865     103-125.1951     104-124.9874     105-125.6560
     106-125.4095     107-125.0624     108-124.7822     109-125.2941
 
 
 
 E-fermi :   1.2205     XC(G=0):  -6.8352     alpha+bet : -6.3182

 Fermi energy:         1.2204562105

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4253      1.00000
      2    -139.3089      1.00000
      3    -139.1521      1.00000
      4    -138.7432      1.00000
      5    -138.4323      1.00000
      6    -138.2279      1.00000
      7    -138.0962      1.00000
      8    -138.0079      1.00000
      9    -113.8697      1.00000
     10    -106.8867      1.00000
     11    -106.6318      1.00000
     12    -106.3615      1.00000
     13    -106.1804      1.00000
     14    -106.0543      1.00000
     15    -105.9588      1.00000
     16    -105.9499      1.00000
     17    -105.8939      1.00000
     18    -105.8833      1.00000
     19    -105.5380      1.00000
     20    -105.4191      1.00000
     21    -105.3760      1.00000
     22    -105.3319      1.00000
     23    -105.2938      1.00000
     24     -93.6644      1.00000
     25     -93.6491      1.00000
     26     -93.6203      1.00000
     27     -93.5573      1.00000
     28     -93.5409      1.00000
     29     -93.4831      1.00000
     30     -93.4079      1.00000
     31     -93.3712      1.00000
     32     -93.3278      1.00000
     33     -92.9946      1.00000
     34     -92.9684      1.00000
     35     -92.9110      1.00000
     36     -92.6914      1.00000
     37     -92.6524      1.00000
     38     -92.6015      1.00000
     39     -92.5005      1.00000
     40     -92.4339      1.00000
     41     -92.3931      1.00000
     42     -92.3665      1.00000
     43     -92.3185      1.00000
     44     -92.2790      1.00000
     45     -92.2487      1.00000
     46     -92.2226      1.00000
     47     -92.1691      1.00000
     48     -69.8412      1.00000
     49     -69.7881      1.00000
     50     -69.7102      1.00000
     51     -66.6289      1.00000
     52     -66.6170      1.00000
     53     -66.6019      1.00000
     54     -66.3767      1.00000
     55     -66.3561      1.00000
     56     -66.3477      1.00000
     57     -66.1181      1.00000
     58     -66.0959      1.00000
     59     -66.0546      1.00000
     60     -65.9407      1.00000
     61     -65.9060      1.00000
     62     -65.8808      1.00000
     63     -65.8127      1.00000
     64     -65.7943      1.00000
     65     -65.7459      1.00000
     66     -65.7225      1.00000
     67     -65.7199      1.00000
     68     -65.6890      1.00000
     69     -65.6691      1.00000
     70     -65.6519      1.00000
     71     -65.6515      1.00000
     72     -65.6511      1.00000
     73     -65.6458      1.00000
     74     -65.6291      1.00000
     75     -65.6278      1.00000
     76     -65.5858      1.00000
     77     -65.5535      1.00000
     78     -65.3076      1.00000
     79     -65.2806      1.00000
     80     -65.2086      1.00000
     81     -65.1998      1.00000
     82     -65.1547      1.00000
     83     -65.1360      1.00000
     84     -65.1245      1.00000
     85     -65.1168      1.00000
     86     -65.0879      1.00000
     87     -65.0792      1.00000
     88     -65.0736      1.00000
     89     -65.0510      1.00000
     90     -65.0248      1.00000
     91     -64.9879      1.00000
     92     -64.9586      1.00000
     93     -25.4790      1.00000
     94     -25.3824      1.00000
     95     -25.2325      1.00000
     96     -24.5903      1.00000
     97     -24.5480      1.00000
     98     -24.5300      1.00000
     99     -24.4657      1.00000
    100     -24.3870      1.00000
    101     -24.2946      1.00000
    102     -24.2634      1.00000
    103     -24.1987      1.00000
    104     -24.0991      1.00000
    105     -23.7805      1.00000
    106     -23.6322      1.00000
    107     -23.2621      1.00000
    108     -22.9035      1.00000
    109     -22.8774      1.00000
    110     -22.7929      1.00000
    111     -22.7446      1.00000
    112     -22.6604      1.00000
    113     -22.6325      1.00000
    114     -22.4867      1.00000
    115     -22.4405      1.00000
    116     -22.4131      1.00000
    117     -22.3877      1.00000
    118     -22.3311      1.00000
    119     -22.2759      1.00000
    120     -22.2542      1.00000
    121     -22.1699      1.00000
    122     -22.1624      1.00000
    123     -22.1482      1.00000
    124     -22.1111      1.00000
    125     -22.1028      1.00000
    126     -22.0503      1.00000
    127     -21.9931      1.00000
    128     -21.9572      1.00000
    129     -21.9541      1.00000
    130     -21.9214      1.00000
    131     -21.8999      1.00000
    132     -21.8877      1.00000
    133     -21.8717      1.00000
    134     -21.7938      1.00000
    135     -21.7596      1.00000
    136     -21.7524      1.00000
    137     -21.6926      1.00000
    138     -21.6847      1.00000
    139     -21.6403      1.00000
    140     -21.6310      1.00000
    141     -21.5538      1.00000
    142     -21.5091      1.00000
    143     -21.4768      1.00000
    144     -21.3629      1.00000
    145     -21.3176      1.00000
    146     -21.2767      1.00000
    147     -21.2701      1.00000
    148     -21.1992      1.00000
    149     -21.1532      1.00000
    150     -21.1028      1.00000
    151     -20.7164      1.00000
    152     -20.7010      1.00000
    153     -20.5698      1.00000
    154     -20.4884      1.00000
    155     -20.4455      1.00000
    156     -20.2303      1.00000
    157     -20.1906      1.00000
    158     -20.1076      1.00000
    159     -20.1013      1.00000
    160     -19.8885      1.00000
    161     -19.8253      1.00000
    162     -18.6662      1.00000
    163     -18.5552      1.00000
    164     -18.4203      1.00000
    165     -13.8772      1.00000
    166     -13.5038      1.00000
    167     -13.4007      1.00000
    168     -12.7430      1.00000
    169     -12.5471      1.00000
    170     -12.3833      1.00000
    171     -12.2496      1.00000
    172     -11.7152      1.00000
    173     -11.6123      1.00000
    174     -11.5624      1.00000
    175     -11.5071      1.00000
    176     -11.2974      1.00000
    177     -11.1608      1.00000
    178     -10.9219      1.00000
    179     -10.7763      1.00000
    180     -10.5887      1.00000
    181     -10.4681      1.00000
    182     -10.4269      1.00000
    183     -10.1653      1.00000
    184     -10.1342      1.00000
    185     -10.0699      1.00000
    186     -10.0152      1.00000
    187      -9.9357      1.00000
    188      -9.8619      1.00000
    189      -9.7998      1.00000
    190      -9.7357      1.00000
    191      -9.6686      1.00000
    192      -9.6175      1.00000
    193      -9.5895      1.00000
    194      -9.4859      1.00000
    195      -9.4232      1.00000
    196      -9.3914      1.00000
    197      -9.3204      1.00000
    198      -9.2069      1.00000
    199      -9.1662      1.00000
    200      -9.1413      1.00000
    201      -9.0727      1.00000
    202      -9.0272      1.00000
    203      -9.0002      1.00000
    204      -8.9472      1.00000
    205      -8.8755      1.00000
    206      -8.7802      1.00000
    207      -8.7410      1.00000
    208      -8.6867      1.00000
    209      -8.6564      1.00000
    210      -8.6094      1.00000
    211      -8.5570      1.00000
    212      -8.5501      1.00000
    213      -8.4897      1.00000
    214      -8.4645      1.00000
    215      -8.3868      1.00000
    216      -8.3425      1.00000
    217      -8.2347      1.00000
    218      -8.1823      1.00000
    219      -7.9323      1.00000
    220      -7.8812      1.00000
    221      -7.7336      1.00000
    222      -7.6896      1.00000
    223      -7.6673      1.00000
    224      -7.5152      1.00000
    225      -7.3920      1.00000
    226      -7.3482      1.00000
    227      -7.2474      1.00000
    228      -7.1927      1.00000
    229      -7.0074      1.00000
    230      -6.9212      1.00000
    231      -6.8728      1.00000
    232      -6.8535      1.00000
    233      -6.8089      1.00000
    234      -6.8023      1.00000
    235      -6.7066      1.00000
    236      -6.6957      1.00000
    237      -6.6334      1.00000
    238      -6.5677      1.00000
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    250      -6.2638      1.00000
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    256      -6.1022      1.00000
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    280      -5.2001      1.00000
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    288      -4.9848      1.00000
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    291      -4.8991      1.00000
    292      -4.8916      1.00000
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    300      -4.6658      1.00000
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    304      -4.5620      1.00000
    305      -4.5224      1.00000
    306      -4.5043      1.00000
    307      -4.4764      1.00000
    308      -4.4584      1.00000
    309      -4.4415      1.00000
    310      -4.4085      1.00000
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    312      -4.3828      1.00000
    313      -4.3629      1.00000
    314      -4.3447      1.00000
    315      -4.3129      1.00000
    316      -4.2813      1.00000
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    390       4.6164      0.00000
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    450       7.7485      0.00000
    451       7.7769      0.00000
    452       7.8135      0.00000
    453       7.8385      0.00000
    454       7.8810      0.00000
    455       7.8944      0.00000
    456       7.9258      0.00000
    457       7.9506      0.00000
    458       7.9708      0.00000
    459       7.9968      0.00000
    460       8.0016      0.00000
    461       8.0619      0.00000
    462       8.0823      0.00000
    463       8.1041      0.00000
    464       8.1257      0.00000
    465       8.1681      0.00000
    466       8.1845      0.00000
    467       8.1978      0.00000
    468       8.2130      0.00000
    469       8.2609      0.00000
    470       8.3097      0.00000
    471       8.3197      0.00000
    472       8.3728      0.00000
    473       8.3801      0.00000
    474       8.3938      0.00000
    475       8.4503      0.00000
    476       8.4603      0.00000
    477       8.4965      0.00000
    478       8.5092      0.00000
    479       8.5448      0.00000
    480       8.5516      0.00000
    481       8.6269      0.00000
    482       8.6768      0.00000
    483       8.7094      0.00000
    484       8.7320      0.00000
    485       8.7472      0.00000
    486       8.7778      0.00000
    487       8.7949      0.00000
    488       8.8227      0.00000
    489       8.9017      0.00000
    490       8.9167      0.00000
    491       8.9585      0.00000
    492       8.9737      0.00000
    493       9.0247      0.00000
    494       9.0479      0.00000
    495       9.1055      0.00000
    496       9.1193      0.00000
    497       9.1459      0.00000
    498       9.1704      0.00000
    499       9.1942      0.00000
    500       9.2180      0.00000
    501       9.2659      0.00000
    502       9.2876      0.00000
    503       9.3361      0.00000
    504       9.3479      0.00000
    505       9.3495      0.00000
    506       9.3988      0.00000
    507       9.4283      0.00000
    508       9.4530      0.00000
    509       9.4705      0.00000
    510       9.5224      0.00000
    511       9.5766      0.00000
    512       9.5992      0.00000
    513       9.6306      0.00000
    514       9.6764      0.00000
    515       9.6968      0.00000
    516       9.7773      0.00000
    517       9.8017      0.00000
    518       9.8184      0.00000
    519       9.8554      0.00000
    520       9.9023      0.00000
 Fermi energy:         1.2204562105

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4255      1.00000
      2    -139.3092      1.00000
      3    -139.1521      1.00000
      4    -138.7432      1.00000
      5    -138.4324      1.00000
      6    -138.2281      1.00000
      7    -138.0961      1.00000
      8    -138.0080      1.00000
      9    -113.8272      1.00000
     10    -106.8867      1.00000
     11    -106.6318      1.00000
     12    -106.3614      1.00000
     13    -106.1804      1.00000
     14    -106.0542      1.00000
     15    -105.9588      1.00000
     16    -105.9499      1.00000
     17    -105.8939      1.00000
     18    -105.8834      1.00000
     19    -105.5380      1.00000
     20    -105.4191      1.00000
     21    -105.3760      1.00000
     22    -105.3319      1.00000
     23    -105.2938      1.00000
     24     -93.6647      1.00000
     25     -93.6495      1.00000
     26     -93.6206      1.00000
     27     -93.5574      1.00000
     28     -93.5411      1.00000
     29     -93.4832      1.00000
     30     -93.4079      1.00000
     31     -93.3712      1.00000
     32     -93.3277      1.00000
     33     -92.9946      1.00000
     34     -92.9684      1.00000
     35     -92.9110      1.00000
     36     -92.6914      1.00000
     37     -92.6524      1.00000
     38     -92.6015      1.00000
     39     -92.5008      1.00000
     40     -92.4343      1.00000
     41     -92.3935      1.00000
     42     -92.3665      1.00000
     43     -92.3185      1.00000
     44     -92.2790      1.00000
     45     -92.2487      1.00000
     46     -92.2227      1.00000
     47     -92.1690      1.00000
     48     -69.7594      1.00000
     49     -69.7461      1.00000
     50     -69.6627      1.00000
     51     -66.6289      1.00000
     52     -66.6170      1.00000
     53     -66.6019      1.00000
     54     -66.3767      1.00000
     55     -66.3560      1.00000
     56     -66.3477      1.00000
     57     -66.1181      1.00000
     58     -66.0958      1.00000
     59     -66.0546      1.00000
     60     -65.9407      1.00000
     61     -65.9060      1.00000
     62     -65.8808      1.00000
     63     -65.8128      1.00000
     64     -65.7939      1.00000
     65     -65.7459      1.00000
     66     -65.7225      1.00000
     67     -65.7199      1.00000
     68     -65.6891      1.00000
     69     -65.6690      1.00000
     70     -65.6519      1.00000
     71     -65.6515      1.00000
     72     -65.6513      1.00000
     73     -65.6458      1.00000
     74     -65.6291      1.00000
     75     -65.6278      1.00000
     76     -65.5858      1.00000
     77     -65.5538      1.00000
     78     -65.3076      1.00000
     79     -65.2806      1.00000
     80     -65.2086      1.00000
     81     -65.1998      1.00000
     82     -65.1547      1.00000
     83     -65.1359      1.00000
     84     -65.1245      1.00000
     85     -65.1168      1.00000
     86     -65.0879      1.00000
     87     -65.0792      1.00000
     88     -65.0737      1.00000
     89     -65.0510      1.00000
     90     -65.0248      1.00000
     91     -64.9880      1.00000
     92     -64.9586      1.00000
     93     -25.4778      1.00000
     94     -25.3797      1.00000
     95     -25.2325      1.00000
     96     -24.5869      1.00000
     97     -24.5477      1.00000
     98     -24.5283      1.00000
     99     -24.4595      1.00000
    100     -24.3852      1.00000
    101     -24.2944      1.00000
    102     -24.2606      1.00000
    103     -24.1939      1.00000
    104     -24.0987      1.00000
    105     -23.7803      1.00000
    106     -23.6321      1.00000
    107     -23.2604      1.00000
    108     -22.8992      1.00000
    109     -22.8723      1.00000
    110     -22.7914      1.00000
    111     -22.7365      1.00000
    112     -22.6597      1.00000
    113     -22.6285      1.00000
    114     -22.4786      1.00000
    115     -22.4394      1.00000
    116     -22.4107      1.00000
    117     -22.3848      1.00000
    118     -22.3303      1.00000
    119     -22.2701      1.00000
    120     -22.2514      1.00000
    121     -22.1639      1.00000
    122     -22.1585      1.00000
    123     -22.1432      1.00000
    124     -22.1103      1.00000
    125     -22.1010      1.00000
    126     -22.0500      1.00000
    127     -21.9927      1.00000
    128     -21.9549      1.00000
    129     -21.9435      1.00000
    130     -21.9137      1.00000
    131     -21.8975      1.00000
    132     -21.8864      1.00000
    133     -21.8587      1.00000
    134     -21.7929      1.00000
    135     -21.7589      1.00000
    136     -21.7477      1.00000
    137     -21.6847      1.00000
    138     -21.6732      1.00000
    139     -21.6402      1.00000
    140     -21.6306      1.00000
    141     -21.5533      1.00000
    142     -21.5089      1.00000
    143     -21.4591      1.00000
    144     -21.3624      1.00000
    145     -21.3170      1.00000
    146     -21.2716      1.00000
    147     -21.1997      1.00000
    148     -21.1709      1.00000
    149     -21.1531      1.00000
    150     -21.1027      1.00000
    151     -20.7109      1.00000
    152     -20.6857      1.00000
    153     -20.5588      1.00000
    154     -20.4872      1.00000
    155     -20.4452      1.00000
    156     -20.2297      1.00000
    157     -20.1845      1.00000
    158     -20.1018      1.00000
    159     -20.0884      1.00000
    160     -19.8881      1.00000
    161     -19.8230      1.00000
    162     -18.6626      1.00000
    163     -18.5552      1.00000
    164     -18.4198      1.00000
    165     -13.8759      1.00000
    166     -13.5026      1.00000
    167     -13.3992      1.00000
    168     -12.7394      1.00000
    169     -12.5444      1.00000
    170     -12.3831      1.00000
    171     -12.2478      1.00000
    172     -11.7141      1.00000
    173     -11.6106      1.00000
    174     -11.5601      1.00000
    175     -11.5045      1.00000
    176     -11.2961      1.00000
    177     -11.1601      1.00000
    178     -10.9205      1.00000
    179     -10.7760      1.00000
    180     -10.5865      1.00000
    181     -10.4659      1.00000
    182     -10.4249      1.00000
    183     -10.1643      1.00000
    184     -10.1289      1.00000
    185     -10.0660      1.00000
    186     -10.0135      1.00000
    187      -9.9342      1.00000
    188      -9.8604      1.00000
    189      -9.7980      1.00000
    190      -9.7319      1.00000
    191      -9.6672      1.00000
    192      -9.6137      1.00000
    193      -9.5875      1.00000
    194      -9.4854      1.00000
    195      -9.4211      1.00000
    196      -9.3889      1.00000
    197      -9.3180      1.00000
    198      -9.2043      1.00000
    199      -9.1653      1.00000
    200      -9.1397      1.00000
    201      -9.0710      1.00000
    202      -9.0249      1.00000
    203      -8.9992      1.00000
    204      -8.9450      1.00000
    205      -8.8708      1.00000
    206      -8.7764      1.00000
    207      -8.7368      1.00000
    208      -8.6828      1.00000
    209      -8.6548      1.00000
    210      -8.6076      1.00000
    211      -8.5556      1.00000
    212      -8.5488      1.00000
    213      -8.4891      1.00000
    214      -8.4638      1.00000
    215      -8.3865      1.00000
    216      -8.3381      1.00000
    217      -8.2278      1.00000
    218      -8.1813      1.00000
    219      -7.9305      1.00000
    220      -7.8603      1.00000
    221      -7.7294      1.00000
    222      -7.6807      1.00000
    223      -7.6668      1.00000
    224      -7.5124      1.00000
    225      -7.3911      1.00000
    226      -7.3343      1.00000
    227      -7.2442      1.00000
    228      -7.1855      1.00000
    229      -7.0070      1.00000
    230      -6.9186      1.00000
    231      -6.8692      1.00000
    232      -6.8507      1.00000
    233      -6.8035      1.00000
    234      -6.7893      1.00000
    235      -6.6996      1.00000
    236      -6.6632      1.00000
    237      -6.6318      1.00000
    238      -6.5620      1.00000
    239      -6.5556      1.00000
    240      -6.5385      1.00000
    241      -6.5119      1.00000
    242      -6.4328      1.00000
    243      -6.4301      1.00000
    244      -6.3840      1.00000
    245      -6.3618      1.00000
    246      -6.3395      1.00000
    247      -6.3183      1.00000
    248      -6.2939      1.00000
    249      -6.2811      1.00000
    250      -6.2601      1.00000
    251      -6.2499      1.00000
    252      -6.2207      1.00000
    253      -6.1770      1.00000
    254      -6.1654      1.00000
    255      -6.1282      1.00000
    256      -6.0897      1.00000
    257      -6.0724      1.00000
    258      -6.0218      1.00000
    259      -6.0129      1.00000
    260      -5.9722      1.00000
    261      -5.9433      1.00000
    262      -5.9109      1.00000
    263      -5.8224      1.00000
    264      -5.7747      1.00000
    265      -5.7424      1.00000
    266      -5.7139      1.00000
    267      -5.6591      1.00000
    268      -5.6492      1.00000
    269      -5.6211      1.00000
    270      -5.5683      1.00000
    271      -5.5367      1.00000
    272      -5.4766      1.00000
    273      -5.4384      1.00000
    274      -5.3887      1.00000
    275      -5.3726      1.00000
    276      -5.2748      1.00000
    277      -5.2383      1.00000
    278      -5.2201      1.00000
    279      -5.2060      1.00000
    280      -5.1933      1.00000
    281      -5.1439      1.00000
    282      -5.1301      1.00000
    283      -5.1194      1.00000
    284      -5.0953      1.00000
    285      -5.0581      1.00000
    286      -5.0174      1.00000
    287      -4.9973      1.00000
    288      -4.9801      1.00000
    289      -4.9323      1.00000
    290      -4.9149      1.00000
    291      -4.8912      1.00000
    292      -4.8845      1.00000
    293      -4.8429      1.00000
    294      -4.8161      1.00000
    295      -4.7866      1.00000
    296      -4.7718      1.00000
    297      -4.7360      1.00000
    298      -4.7214      1.00000
    299      -4.6671      1.00000
    300      -4.6634      1.00000
    301      -4.6250      1.00000
    302      -4.6029      1.00000
    303      -4.5611      1.00000
    304      -4.5364      1.00000
    305      -4.5191      1.00000
    306      -4.4994      1.00000
    307      -4.4669      1.00000
    308      -4.4542      1.00000
    309      -4.4331      1.00000
    310      -4.4035      1.00000
    311      -4.3939      1.00000
    312      -4.3813      1.00000
    313      -4.3565      1.00000
    314      -4.3371      1.00000
    315      -4.3077      1.00000
    316      -4.2752      1.00000
    317      -4.2290      1.00000
    318      -4.2001      1.00000
    319      -4.1409      1.00000
    320      -4.1209      1.00000
    321      -4.0977      1.00000
    322      -4.0829      1.00000
    323      -4.0612      1.00000
    324      -4.0514      1.00000
    325      -4.0183      1.00000
    326      -4.0084      1.00000
    327      -3.9855      1.00000
    328      -3.9641      1.00000
    329      -3.9219      1.00000
    330      -3.9112      1.00000
    331      -3.8978      1.00000
    332      -3.8898      1.00000
    333      -3.8781      1.00000
    334      -3.8544      1.00000
    335      -3.8253      1.00000
    336      -3.8041      1.00000
    337      -3.7854      1.00000
    338      -3.7499      1.00000
    339      -3.7341      1.00000
    340      -3.7227      1.00000
    341      -3.6787      1.00000
    342      -3.6601      1.00000
    343      -3.6382      1.00000
    344      -3.6106      1.00000
    345      -3.5941      1.00000
    346      -3.5216      1.00000
    347      -3.5146      1.00000
    348      -3.4713      1.00000
    349      -3.4669      1.00000
    350      -3.4123      1.00000
    351      -3.3949      1.00000
    352      -3.3792      1.00000
    353      -3.3457      1.00000
    354      -3.3187      1.00000
    355      -3.3049      1.00000
    356      -3.2389      1.00000
    357      -3.2044      1.00000
    358      -3.1771      1.00000
    359      -3.1443      1.00000
    360      -3.1222      1.00000
    361      -3.0798      1.00000
    362      -3.0553      1.00000
    363      -3.0252      1.00000
    364      -2.9737      1.00000
    365      -2.9646      1.00000
    366      -2.9610      1.00000
    367      -2.9178      1.00000
    368      -2.8410      1.00000
    369      -2.8307      1.00000
    370      -2.7734      1.00000
    371      -2.7219      1.00000
    372      -2.6548      1.00000
    373      -2.5603      1.00000
    374      -2.4566      1.00000
    375      -2.3303      1.00000
    376      -2.2600      1.00000
    377      -2.1492      1.00000
    378      -2.1089      1.00000
    379      -2.0308      1.00000
    380      -1.9044      1.00000
    381      -0.3844      1.00000
    382      -0.3328      1.00000
    383      -0.2694      1.00000
    384      -0.1921      1.00000
    385      -0.0051      1.00000
    386       2.2249      0.00000
    387       3.7424      0.00000
    388       4.3729      0.00000
    389       4.7088      0.00000
    390       4.8146      0.00000
    391       5.0099      0.00000
    392       5.0292      0.00000
    393       5.0501      0.00000
    394       5.1473      0.00000
    395       5.3888      0.00000
    396       5.5603      0.00000
    397       5.6400      0.00000
    398       5.7397      0.00000
    399       5.8730      0.00000
    400       5.8916      0.00000
    401       5.9395      0.00000
    402       5.9880      0.00000
    403       6.0049      0.00000
    404       6.0123      0.00000
    405       6.0337      0.00000
    406       6.0933      0.00000
    407       6.2155      0.00000
    408       6.2795      0.00000
    409       6.3759      0.00000
    410       6.4160      0.00000
    411       6.5161      0.00000
    412       6.6186      0.00000
    413       6.6857      0.00000
    414       6.7119      0.00000
    415       6.7662      0.00000
    416       6.8047      0.00000
    417       6.8343      0.00000
    418       6.8493      0.00000
    419       6.8853      0.00000
    420       6.9134      0.00000
    421       6.9527      0.00000
    422       6.9985      0.00000
    423       7.0080      0.00000
    424       7.0296      0.00000
    425       7.0828      0.00000
    426       7.1129      0.00000
    427       7.1140      0.00000
    428       7.1606      0.00000
    429       7.2024      0.00000
    430       7.2050      0.00000
    431       7.2513      0.00000
    432       7.2809      0.00000
    433       7.2895      0.00000
    434       7.3416      0.00000
    435       7.3501      0.00000
    436       7.3695      0.00000
    437       7.3904      0.00000
    438       7.4266      0.00000
    439       7.4398      0.00000
    440       7.4773      0.00000
    441       7.5064      0.00000
    442       7.5541      0.00000
    443       7.5617      0.00000
    444       7.6180      0.00000
    445       7.6242      0.00000
    446       7.6648      0.00000
    447       7.6971      0.00000
    448       7.7226      0.00000
    449       7.7411      0.00000
    450       7.7563      0.00000
    451       7.7836      0.00000
    452       7.8215      0.00000
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    454       7.8910      0.00000
    455       7.9018      0.00000
    456       7.9314      0.00000
    457       7.9603      0.00000
    458       7.9835      0.00000
    459       8.0014      0.00000
    460       8.0245      0.00000
    461       8.0654      0.00000
    462       8.0924      0.00000
    463       8.1164      0.00000
    464       8.1337      0.00000
    465       8.1767      0.00000
    466       8.1901      0.00000
    467       8.2078      0.00000
    468       8.2196      0.00000
    469       8.2824      0.00000
    470       8.3202      0.00000
    471       8.3332      0.00000
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    473       8.3877      0.00000
    474       8.3997      0.00000
    475       8.4556      0.00000
    476       8.4669      0.00000
    477       8.5084      0.00000
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    480       8.5673      0.00000
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    489       8.9135      0.00000
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    491       8.9732      0.00000
    492       8.9827      0.00000
    493       9.0283      0.00000
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    495       9.1161      0.00000
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    517       9.8151      0.00000
    518       9.8273      0.00000
    519       9.8651      0.00000
    520       9.9063      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
-79.961  16.035 -16.293  -0.004   0.033   0.000  -0.003   0.030
 16.035   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.013  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.227   0.035  -0.030 -63.845   0.029
  0.033  -0.010   0.013   0.035 -73.136  -0.010   0.029 -63.766
  0.000   0.005  -0.005  -0.030  -0.010 -73.160  -0.026  -0.009
 -0.003  -0.003   0.001 -63.845   0.029  -0.026 -55.719   0.025
  0.030  -0.011   0.002   0.029 -63.766  -0.009   0.025 -55.651
 -0.000   0.005  -0.002  -0.026  -0.009 -63.787  -0.022  -0.008
  0.009   0.007  -0.013   8.612   0.017  -0.012   5.040   0.012
  0.048   0.011  -0.053   0.017   8.643  -0.001   0.012   5.065
 -0.019  -0.011   0.027  -0.012  -0.001   8.639  -0.006   0.004
 -0.035   0.004  -0.027  -0.005   0.000  -0.004  -0.004   0.002
  0.039  -0.006   0.024   0.036   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.001  -0.025   0.000  -0.006   0.035   0.002  -0.004
  0.037  -0.005   0.018  -0.004  -0.001  -0.004  -0.005  -0.002
  0.016  -0.009   0.044   0.008   0.007  -0.012   0.008   0.005
 -0.026   0.009  -0.031  -0.033  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.031  -0.005   0.001  -0.031
 -0.005  -0.007   0.047   0.007   0.010  -0.042   0.005   0.010
 -0.024   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.003   0.020  -0.013  -0.013  -0.012   0.027  -0.013  -0.013
  0.016  -0.014   0.011   0.031   0.011  -0.012   0.029   0.011
  0.024   0.001   0.005  -0.002   0.024   0.009  -0.002   0.020
  0.016   0.021  -0.012  -0.012  -0.017   0.047  -0.013  -0.016
  0.014  -0.012   0.011   0.013   0.008  -0.019   0.013   0.008
 -0.009  -0.002   0.023   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
 -0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.002   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.017
 -0.006  -0.008  -0.001   0.005  -0.030   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.921  16.014 -16.305  -0.011   0.024   0.011  -0.010   0.019
 16.014   3.751  -6.494   0.002  -0.006  -0.002   0.002  -0.004
-16.305  -6.494  15.874  -0.017  -0.020   0.027  -0.010  -0.011
 -0.011   0.002  -0.017 -73.168   0.008  -0.006 -63.801   0.011
  0.024  -0.006  -0.020   0.008 -73.103   0.006   0.011 -63.744
  0.011  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.019  -0.004  -0.011   0.011 -63.744  -0.001   0.013 -55.632
  0.011  -0.003   0.015  -0.011  -0.001 -63.778  -0.014  -0.006
 -0.014  -0.002   0.024   8.625  -0.039   0.052   5.063  -0.044
  0.012   0.000   0.029  -0.039   8.625   0.063  -0.044   5.058
  0.018   0.003  -0.037   0.052   0.063   8.568   0.059   0.070
 -0.010  -0.028   0.034  -0.003   0.008  -0.015  -0.005   0.007
  0.011   0.021  -0.027   0.034  -0.005   0.008   0.032  -0.003
  0.033  -0.007   0.005  -0.000   0.045   0.001  -0.001   0.042
  0.002  -0.033   0.038   0.008  -0.001   0.023   0.007  -0.002
  0.012   0.016  -0.020  -0.011  -0.005   0.001  -0.011  -0.005
 -0.036   0.014   0.065  -0.002  -0.004   0.006  -0.002  -0.003
  0.024  -0.010  -0.045  -0.025   0.006  -0.004  -0.021   0.006
 -0.036   0.006   0.018  -0.000  -0.029  -0.000  -0.001  -0.025
 -0.051   0.017   0.073  -0.004  -0.005  -0.020  -0.003  -0.004
  0.015  -0.007  -0.035  -0.001   0.002  -0.003  -0.001   0.002
  0.078   0.038  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.058  -0.028   0.012  -0.007  -0.019   0.004  -0.009  -0.018
  0.032   0.003   0.002   0.008  -0.007  -0.012   0.007  -0.010
  0.096   0.042  -0.018   0.004   0.027  -0.010   0.003   0.027
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.020  -0.023   0.022  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.015   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.017  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.011   0.011   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.032   0.043  -0.047   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.021  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.024  -0.001
  0.001   0.003   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.002  -0.002  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.192  -0.001  -0.014  -0.191   0.051   0.015   0.205  -0.055  -0.001  -0.006   0.003   0.145  -0.106   0.003   0.159
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.014   0.001   2.231   0.160  -0.219  -0.265  -0.171   0.234   0.008   0.004  -0.006  -0.004  -0.020   0.005   0.049
  0.001  -0.191   0.002   0.160   2.275  -0.256  -0.171  -0.309   0.273   0.004   0.010  -0.007   0.043  -0.018   0.027   0.015
  0.001   0.051  -0.002  -0.219  -0.256   2.496   0.234   0.273  -0.549  -0.006  -0.007   0.015  -0.114   0.045  -0.029  -0.098
  0.000   0.015  -0.001  -0.265  -0.171   0.234   0.307   0.183  -0.250  -0.008  -0.005   0.006   0.004   0.021  -0.006  -0.054
 -0.001   0.205  -0.001  -0.171  -0.309   0.273   0.183   0.351  -0.291  -0.005  -0.009   0.008  -0.047   0.019  -0.030  -0.017
 -0.001  -0.055   0.002   0.234   0.273  -0.549  -0.250  -0.291   0.610   0.006   0.008  -0.016   0.124  -0.049   0.031   0.106
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000   0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.015   0.006   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.145  -0.000  -0.004   0.043  -0.114   0.004  -0.047   0.124  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.022
 -0.000  -0.106   0.000  -0.020  -0.018   0.045   0.021   0.019  -0.049   0.000  -0.000   0.002   0.018   1.989  -0.001   0.021
 -0.000   0.003  -0.000   0.005   0.027  -0.029  -0.006  -0.030   0.031   0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.159  -0.000   0.049   0.015  -0.098  -0.054  -0.017   0.106   0.002   0.000  -0.002  -0.022   0.021  -0.003   1.973
 -0.000  -0.088   0.000  -0.099  -0.026   0.031   0.108   0.029  -0.034  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.018
  0.000  -0.010  -0.000  -0.018  -0.015   0.029   0.020   0.016  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.014  -0.015   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.011  -0.000  -0.014  -0.019   0.031   0.015   0.021  -0.033  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.015   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.001   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.003  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.002
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.777  -0.001  -0.164  -0.336   0.289   0.179   0.366  -0.315  -0.005  -0.010   0.009  -0.130   0.108  -0.016  -0.142
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.045   0.060  -0.058  -0.049  -0.069   0.067   0.001   0.002  -0.002   0.051  -0.060   0.015   0.023
 -0.000  -0.336   0.001   0.060   0.135  -0.108  -0.069  -0.149   0.122   0.002   0.004  -0.003   0.033  -0.047  -0.043   0.066
  0.000   0.289  -0.001  -0.058  -0.108   0.120   0.067   0.121  -0.136  -0.002  -0.003   0.003  -0.064   0.029  -0.030  -0.089
  0.000   0.179  -0.000  -0.049  -0.069   0.067   0.053   0.079  -0.078  -0.001  -0.002   0.002  -0.056   0.066  -0.016  -0.025
  0.000   0.366  -0.001  -0.069  -0.149   0.121   0.079   0.163  -0.137  -0.002  -0.005   0.004  -0.036   0.051   0.047  -0.072
 -0.000  -0.315   0.001   0.067   0.122  -0.136  -0.078  -0.137   0.153   0.002   0.004  -0.004   0.070  -0.031   0.032   0.097
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.130   0.001   0.051   0.033  -0.064  -0.056  -0.036   0.070   0.002   0.001  -0.002   0.015  -0.016   0.001   0.020
  0.000   0.108  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.031  -0.002  -0.002   0.001  -0.016   0.008  -0.002  -0.017
 -0.000  -0.016   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.032   0.001  -0.002  -0.001   0.001  -0.002  -0.007   0.001
 -0.000  -0.142   0.001   0.023   0.066  -0.089  -0.025  -0.072   0.097   0.001   0.003  -0.003   0.020  -0.017   0.001   0.016
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.002   0.024  -0.065   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.003  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003  -0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000  -0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001  -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      0.0042: real time      0.0042
    FORNL :  cpu time      0.2442: real time      0.2448
    STRESS:  cpu time      2.6633: real time      2.6696
    FORCOR:  cpu time      0.3722: real time      0.3731
    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  1028.40786  1028.40786  1028.40786
  Ewald    1623.93683  1810.73357 -9144.17140  -212.51291  -807.64272 -1754.63065
  Hartree 24393.93112 24565.54320 15097.10234  -198.94223  -777.26288 -1624.90459
  E(xc)   -4579.28879 -4579.83108 -4579.62115     0.44906     0.00741     0.25380
  Local  -41445.38275-41795.86834-21368.90290   398.93611  1587.38743  3375.76122
  n-local   431.04928   436.68325   423.39401    -3.40367    -0.87558    -3.13160
  augment  3756.85495  3755.28627  3756.02237     2.62384    -0.59000     1.29706
  Kinetic 14790.32415 14778.94322 14788.20881    12.75678    -1.18301     5.27709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16736    -0.10205     0.43994    -0.09302    -0.15934    -0.07767
  in kB      -0.12047    -0.07345     0.31667    -0.06696    -0.11470    -0.05591
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.81
      direct lattice vectors                 reciprocal lattice vectors
    13.870574633  0.045045565  0.076339585     0.071964342  0.041315267 -0.000626716
    -6.897643507 12.014559211  0.000549795    -0.000268038  0.083078482 -0.000320544
     0.086413189  0.051718234 13.332058794    -0.000412058 -0.000239998  0.075010772

  length of vectors
    13.870857850 13.853776355 13.332439150     0.082983194  0.083079533  0.075012287


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.186E+03 -.185E+03 0.251E+03   -.189E+03 0.187E+03 -.243E+03   0.347E+01 -.185E+01 -.860E+01
   0.176E+02 -.176E+03 -.319E+03   -.723E+01 0.177E+03 0.319E+03   -.104E+02 -.102E+01 0.540E+00
   -.397E+02 -.341E+03 -.359E+03   0.441E+02 0.349E+03 0.361E+03   -.447E+01 -.822E+01 -.206E+01
   -.247E+03 0.231E+02 -.312E+03   0.241E+03 -.320E+02 0.315E+03   0.614E+01 0.894E+01 -.240E+01
   -.373E+03 0.118E+03 -.428E+03   0.362E+03 -.119E+03 0.426E+03   0.113E+02 0.613E+00 0.150E+01
   0.273E+03 -.191E+02 0.234E+03   -.282E+03 0.194E+02 -.237E+03   0.906E+01 -.241E+00 0.283E+01
   0.355E+03 -.286E+03 0.356E+03   -.364E+03 0.287E+03 -.358E+03   0.898E+01 -.498E+00 0.118E+01
   0.193E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.629E+01 -.968E+01 -.338E+01
   -.118E+03 0.553E+03 0.377E+03   0.121E+03 -.547E+03 -.375E+03   -.278E+01 -.599E+01 -.215E+01
   -.178E+03 -.195E+03 -.151E+03   0.172E+03 0.203E+03 0.153E+03   0.576E+01 -.810E+01 -.137E+01
   0.252E+03 0.732E+02 -.236E+03   -.249E+03 -.734E+02 0.239E+03   -.371E+01 0.118E+00 -.267E+01
   -.904E+02 -.289E+03 0.180E+03   0.949E+02 0.285E+03 -.184E+03   -.447E+01 0.390E+01 0.357E+01
   0.357E+03 0.345E+02 -.314E+03   -.356E+03 -.403E+02 0.317E+03   -.112E+01 0.578E+01 -.306E+01
   0.705E+02 -.171E+03 0.200E+03   -.820E+02 0.172E+03 -.204E+03   0.116E+02 -.779E+00 0.409E+01
   -.449E+03 -.270E+03 0.319E+03   0.460E+03 0.268E+03 -.326E+03   -.115E+02 0.205E+01 0.661E+01
   0.144E+03 -.123E+03 0.235E+03   -.155E+03 0.127E+03 -.240E+03   0.105E+02 -.429E+01 0.451E+01
   0.415E+03 -.518E+02 0.342E+03   -.416E+03 0.567E+02 -.344E+03   0.735E+00 -.492E+01 0.208E+01
   0.191E+03 -.841E+02 -.940E+02   -.194E+03 0.786E+02 0.981E+02   0.385E+01 0.545E+01 -.412E+01
   -.955E+02 0.221E+03 -.138E+03   0.949E+02 -.218E+03 0.138E+03   0.552E+00 -.347E+01 -.304E-01
   0.429E+00 -.191E+03 -.255E+03   0.182E+01 0.201E+03 0.260E+03   -.225E+01 -.988E+01 -.591E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.110E+01 0.359E+00 0.390E+00
   -.221E+03 0.292E+02 0.134E+03   0.220E+03 -.244E+02 -.135E+03   0.977E+00 -.475E+01 0.704E+00
   -.268E+02 -.299E+03 -.332E+03   0.277E+02 0.310E+03 0.338E+03   -.849E+00 -.107E+02 -.590E+01
   -.102E+02 0.124E+03 0.855E+02   0.919E+01 -.118E+03 -.820E+02   0.101E+01 -.649E+01 -.379E+01
   -.101E+03 -.912E+01 -.741E+02   0.990E+02 0.125E+02 0.711E+02   0.163E+01 -.355E+01 0.321E+01
   -.162E+02 -.720E+02 0.739E+02   0.148E+02 0.735E+02 -.725E+02   0.150E+01 -.161E+01 -.144E+01
   0.630E+02 0.222E+03 0.115E+03   -.667E+02 -.221E+03 -.113E+03   0.385E+01 -.977E+00 -.159E+01
   -.343E+02 0.876E+02 0.972E+02   0.360E+02 -.824E+02 -.946E+02   -.173E+01 -.551E+01 -.283E+01
   -.104E+03 0.381E+02 -.110E+03   0.988E+02 -.356E+02 0.107E+03   0.541E+01 -.264E+01 0.329E+01
   -.172E+03 0.499E+02 -.140E+03   0.167E+03 -.458E+02 0.137E+03   0.550E+01 -.419E+01 0.348E+01
   0.905E+02 -.232E+01 0.995E+02   -.902E+02 0.192E+01 -.992E+02   -.302E+00 0.502E+00 -.443E+00
   -.150E+03 -.955E+01 0.460E+02   0.150E+03 0.635E+01 -.437E+02   0.195E+00 0.324E+01 -.247E+01
   0.111E+03 0.974E+02 -.991E+02   -.112E+03 -.995E+02 0.968E+02   0.309E+00 0.223E+01 0.241E+01
   0.560E+02 -.700E+02 -.862E+02   -.564E+02 0.708E+02 0.861E+02   0.521E+00 -.833E+00 0.192E+00
   0.190E+02 0.984E+02 -.586E+02   -.149E+02 -.977E+02 0.571E+02   -.421E+01 -.624E+00 0.155E+01
   -.177E+03 -.163E+03 0.122E+03   0.177E+03 0.158E+03 -.119E+03   0.133E+00 0.515E+01 -.364E+01
   0.142E+03 0.113E+03 -.100E+03   -.140E+03 -.115E+03 0.987E+02   -.260E+01 0.188E+01 0.191E+01
   -.151E+03 0.135E+03 -.299E+03   0.168E+03 -.118E+03 0.326E+03   -.168E+02 -.171E+02 -.268E+02
   0.954E+01 0.205E+03 -.374E+03   -.153E+01 -.200E+03 0.405E+03   -.803E+01 -.474E+01 -.310E+02
   0.112E+03 -.198E+03 -.286E+03   -.123E+03 0.213E+03 0.295E+03   0.103E+02 -.146E+02 -.919E+01
   -.144E+03 0.313E+01 0.308E+03   0.142E+03 0.240E+02 -.333E+03   0.207E+01 -.272E+02 0.248E+02
   0.207E+03 -.217E+03 0.346E+03   -.215E+03 0.236E+03 -.362E+03   0.901E+01 -.187E+02 0.156E+02
   0.958E+02 -.190E+03 -.427E+03   -.109E+03 0.205E+03 0.440E+03   0.130E+02 -.156E+02 -.133E+02
   -.170E+03 -.120E+02 0.296E+03   0.167E+03 0.385E+02 -.319E+03   0.305E+01 -.266E+02 0.235E+02
   -.855E+02 -.204E+03 -.192E+03   0.621E+02 0.219E+03 0.206E+03   0.234E+02 -.157E+02 -.136E+02
   0.143E+03 -.136E+03 0.181E+03   -.168E+03 0.127E+03 -.189E+03   0.251E+02 0.949E+01 0.813E+01
   -.119E+03 -.478E+02 0.503E+03   0.117E+03 0.630E+02 -.520E+03   0.288E+01 -.153E+02 0.166E+02
   0.205E+02 0.158E+03 -.370E+03   -.120E+02 -.148E+03 0.398E+03   -.857E+01 -.105E+02 -.288E+02
   0.234E+02 0.109E+03 0.407E+03   -.253E+02 -.882E+02 -.433E+03   0.186E+01 -.212E+02 0.259E+02
   0.443E+02 0.123E+03 -.315E+03   -.645E+02 -.108E+03 0.340E+03   0.203E+02 -.155E+02 -.253E+02
   -.151E+03 0.123E+03 0.301E+03   0.138E+03 -.124E+03 -.330E+03   0.129E+02 0.152E+01 0.293E+02
   -.557E+01 0.788E+02 -.371E+03   -.138E+02 -.615E+02 0.397E+03   0.195E+02 -.174E+02 -.257E+02
   0.734E+02 0.167E+03 0.327E+03   -.536E+02 -.172E+03 -.354E+03   -.198E+02 0.521E+01 0.274E+02
   0.190E+03 0.432E+02 -.268E+03   -.189E+03 -.649E+02 0.288E+03   -.960E+00 0.217E+02 -.200E+02
   -.161E+03 -.751E+02 0.409E+03   0.147E+03 0.739E+02 -.438E+03   0.142E+02 0.118E+01 0.300E+02
   -.249E+03 -.399E+03 0.119E+03   0.258E+03 0.418E+03 -.125E+03   -.903E+01 -.192E+02 0.666E+01
   0.623E+02 -.392E+03 0.460E+02   -.487E+02 0.411E+03 -.687E+02   -.137E+02 -.187E+02 0.228E+02
   0.342E+03 0.283E+02 -.947E+02   -.369E+03 -.830E+01 0.976E+02   0.270E+02 -.202E+02 -.293E+01
   -.218E+03 0.287E+03 0.176E+01   0.239E+03 -.319E+03 -.629E+01   -.207E+02 0.325E+02 0.455E+01
   -.120E+03 -.496E+03 0.810E+01   0.123E+03 0.521E+03 -.108E+02   -.316E+01 -.252E+02 0.270E+01
   0.487E+03 -.130E+03 -.999E+02   -.511E+03 0.143E+03 0.106E+03   0.234E+02 -.128E+02 -.583E+01
   -.196E+03 0.242E+03 0.128E+02   0.216E+03 -.273E+03 -.172E+02   -.205E+02 0.312E+02 0.443E+01
   0.471E+03 -.183E+03 0.143E+02   -.494E+03 0.194E+03 -.114E+02   0.239E+02 -.104E+02 -.281E+01
   -.159E+03 0.383E+03 -.219E+02   0.158E+03 -.418E+03 0.159E+02   0.785E+00 0.354E+02 0.610E+01
   0.210E+03 -.402E+03 -.201E+02   -.221E+03 0.420E+03 0.205E+02   0.104E+02 -.187E+02 -.400E+00
   -.440E+03 0.654E+02 -.153E+03   0.464E+03 -.718E+02 0.163E+03   -.239E+02 0.644E+01 -.104E+02
   0.301E+03 -.247E+03 0.380E+02   -.298E+03 0.278E+03 -.281E+02   -.262E+01 -.316E+02 -.101E+02
   0.199E+03 -.380E+03 -.227E+02   -.210E+03 0.399E+03 0.236E+02   0.116E+02 -.190E+02 -.902E+00
   -.338E+03 -.130E+03 -.663E+02   0.370E+03 0.138E+03 0.843E+02   -.327E+02 -.754E+01 -.180E+02
   -.430E+03 0.104E+03 -.216E+03   0.460E+03 -.908E+02 0.223E+03   -.302E+02 -.129E+02 -.748E+01
   0.193E+03 0.398E+03 0.177E+03   -.221E+03 -.417E+03 -.185E+03   0.286E+02 0.191E+02 0.871E+01
   0.210E+03 0.292E+03 0.113E+03   -.243E+03 -.303E+03 -.118E+03   0.326E+02 0.111E+02 0.450E+01
   0.419E+02 0.422E+03 0.191E+03   -.659E+02 -.442E+03 -.198E+03   0.240E+02 0.200E+02 0.632E+01
   -.574E+02 -.935E+02 -.353E+03   0.360E+02 0.970E+02 0.380E+03   0.215E+02 -.354E+01 -.269E+02
   -.103E+03 -.115E+03 -.494E+03   0.114E+03 0.119E+03 0.520E+03   -.110E+02 -.411E+01 -.263E+02
   0.198E+03 0.596E+02 -.351E+03   -.197E+03 -.826E+02 0.379E+03   -.108E+01 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.154E+03 -.298E+03 -.278E+03   -.137E+02 0.197E+02 0.163E+02
   -.164E+03 -.132E+03 0.300E+03   0.184E+03 0.119E+03 -.326E+03   -.199E+02 0.124E+02 0.262E+02
   0.248E+03 0.857E+02 -.369E+03   -.247E+03 -.110E+03 0.396E+03   -.778E+00 0.239E+02 -.274E+02
   0.583E+02 0.143E+03 0.282E+03   -.367E+02 -.154E+03 -.301E+03   -.217E+02 0.106E+02 0.187E+02
   0.117E+03 0.215E+02 -.307E+03   -.115E+03 -.436E+02 0.333E+03   -.212E+01 0.222E+02 -.259E+02
   -.120E+03 -.566E+01 0.296E+03   0.114E+03 0.290E+02 -.318E+03   0.537E+01 -.233E+02 0.225E+02
   -.245E+03 -.233E+03 0.407E+03   0.265E+03 0.220E+03 -.435E+03   -.205E+02 0.134E+02 0.281E+02
   -.114E+03 -.108E+03 -.539E+03   0.124E+03 0.105E+03 0.564E+03   -.939E+01 0.302E+01 -.246E+02
   0.169E+03 0.424E+03 0.362E+03   -.159E+03 -.442E+03 -.382E+03   -.999E+01 0.184E+02 0.205E+02
   0.126E+03 0.695E+02 0.489E+03   -.130E+03 -.787E+02 -.515E+03   0.355E+01 0.918E+01 0.258E+02
   -.245E+03 -.408E+02 -.347E+03   0.251E+03 0.215E+02 0.371E+03   -.613E+01 0.193E+02 -.242E+02
   0.248E+03 -.245E+02 0.565E+03   -.253E+03 0.175E+02 -.591E+03   0.518E+01 0.705E+01 0.257E+02
   0.485E+02 -.870E+02 0.365E+03   -.631E+02 0.723E+02 -.392E+03   0.146E+02 0.147E+02 0.276E+02
   -.946E+02 0.121E+03 -.247E+03   0.114E+03 -.105E+03 0.263E+03   -.194E+02 -.154E+02 -.162E+02
   -.362E+03 0.818E+01 -.381E+03   0.372E+03 -.272E+02 0.404E+03   -.963E+01 0.191E+02 -.232E+02
   0.128E+02 -.348E+02 0.796E+02   -.761E+01 0.255E+02 -.565E+02   -.519E+01 0.932E+01 -.232E+02
   0.311E+02 -.153E+02 -.540E+01   -.256E+02 0.670E+01 0.231E+01   -.558E+01 0.861E+01 0.308E+01
   0.192E+03 0.236E+03 0.251E+02   -.207E+03 -.246E+03 0.893E+00   0.149E+02 0.984E+01 -.261E+02
   -.239E+03 -.727E+02 -.864E+02   0.247E+03 0.770E+02 0.593E+02   -.840E+01 -.430E+01 0.271E+02
   0.246E+03 0.291E+03 0.424E+02   -.253E+03 -.295E+03 -.164E+02   0.778E+01 0.432E+01 -.259E+02
   0.146E+03 0.172E+03 0.813E+02   -.158E+03 -.181E+03 -.572E+02   0.122E+02 0.934E+01 -.240E+02
   -.253E+03 -.249E+02 0.688E+02   0.275E+03 0.274E+02 -.490E+02   -.219E+02 -.248E+01 -.198E+02
   -.384E+03 -.613E+02 -.872E+02   0.393E+03 0.643E+02 0.596E+02   -.891E+01 -.300E+01 0.277E+02
   0.900E+02 -.171E+03 -.289E+02   -.858E+02 0.164E+03 0.301E+02   -.421E+01 0.721E+01 -.116E+01
   0.136E+03 0.480E+02 -.726E+02   -.127E+03 -.489E+02 0.460E+02   -.828E+01 0.945E+00 0.266E+02
   -.206E+03 0.263E+03 -.424E+02   0.221E+03 -.275E+03 0.438E+02   -.149E+02 0.122E+02 -.143E+01
   0.323E+03 0.433E+02 -.701E+02   -.323E+03 -.442E+02 0.447E+02   0.143E+00 0.924E+00 0.255E+02
   0.907E+02 0.206E+02 -.294E+02   -.883E+02 -.206E+02 0.420E+01   -.244E+01 -.226E-02 0.252E+02
   -.144E+03 0.250E+03 -.377E+02   0.153E+03 -.273E+03 0.168E+02   -.874E+01 0.232E+02 0.210E+02
   -.291E+03 0.396E+03 -.409E+02   0.303E+03 -.411E+03 0.417E+02   -.121E+02 0.156E+02 -.818E+00
   -.135E+03 -.119E+03 0.183E+02   0.134E+03 0.116E+03 0.856E+01   0.841E+00 0.322E+01 -.269E+02
   -.566E+02 -.128E+03 -.756E+02   0.566E+02 0.132E+03 0.533E+02   0.565E-01 -.359E+01 0.222E+02
   -.177E+03 -.268E+03 0.209E+02   0.177E+03 0.267E+03 0.816E+01   -.254E+00 0.108E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.415E+01 0.202E+02 0.947E+01   -.142E-12 -.512E-12 -.737E-12   0.406E+01 -.202E+02 -.922E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17578      3.87348      3.55621         0.072042     -0.057085      0.060243
     -1.49970     10.52476     10.48384        -0.024890     -0.002802      0.010130
      5.39354      6.67558      6.09396         0.021584     -0.036627      0.004592
      1.76319      5.48871     10.40778         0.090539      0.035199      0.017804
      8.54955      1.56539      6.11125        -0.028880      0.046160      0.069017
     -1.41935     10.74809      7.31375         0.057374      0.069499      0.054003
      5.39005      6.66000      2.90474        -0.001972      0.023171     -0.078089
      1.55048      5.49730      7.29289         0.010149      0.018669     -0.023402
      8.49546      1.41405      2.99927        -0.017591      0.000083     -0.016284
     -1.41182      2.69442      1.56487        -0.155516     -0.032365     -0.001219
     -1.41300      5.43139     10.49589         0.007691     -0.032734      0.024209
      3.00756      8.22821      7.18397        -0.010962     -0.004879      0.003866
      5.41112      1.55864      6.23577         0.005612      0.019934     -0.028456
     10.86647      0.21686     11.78199         0.023767      0.027507     -0.015289
     10.02877      4.19895      2.80155         0.015163     -0.026354     -0.007996
     -2.89707      8.12273      7.15447         0.001796      0.033335      0.031298
      4.07667      3.94507      2.81120        -0.005446      0.012259     -0.015371
      5.29184      9.42322      1.66011         0.017847     -0.055676     -0.089038
     -3.67041     11.94213      1.52543        -0.090868      0.008542      0.008219
      1.49361     10.83122     10.66163        -0.006758      0.016136     -0.020043
      8.51996      9.31863     11.84745        -0.023794      0.006320     -0.031078
      1.72279      2.77458     11.74801        -0.018521      0.052713     -0.072059
      8.42802      6.73071      6.25012         0.004856      0.012069     -0.015477
     -1.50144      5.34691      7.31811        -0.003454      0.027448     -0.036638
      8.47127      9.34016      1.61222        -0.041516     -0.041622      0.023431
     -3.76423     12.02752     11.71769         0.019864     -0.063617     -0.030200
      5.46902      1.19832      3.00489        -0.018125      0.002075     -0.041329
      5.39335      9.47150     11.78462         0.058844     -0.038237     -0.124632
      3.13331      8.19413     10.42725         0.040157     -0.013553      0.072350
     10.12859      4.12609      6.04954         0.027339      0.038365     -0.091888
     -1.28226      2.65695     11.68500        -0.045600      0.079034     -0.064488
      1.58612     10.91941      7.39209         0.081609     -0.111341     -0.019886
     -3.01398      7.97592     10.40367        -0.036875      0.053088      0.042255
      1.61062      2.57017      1.65342         0.067511      0.025936      0.065355
     10.86359      0.14619      1.70387         0.097976      0.090028      0.020877
      8.39138      6.76203      2.98155        -0.024815      0.024570     -0.256683
      3.79938      4.11740      6.03643        -0.005301      0.028004      0.029865
     11.68057      1.27510      2.30423        -0.022822     -0.053928     -0.026006
     -2.24038      9.16783     11.06333         0.012142     -0.011597      0.001619
      0.23674      5.85994     10.67660        -0.073621      0.025356      0.017537
     -1.91924      6.65808      6.72031         0.027635     -0.072200      0.006572
      1.82951      6.98705      6.83944         0.001822     -0.001434     -0.003710
      7.07994      1.96906      6.51110         0.028945     -0.013692      0.010119
      4.92600     10.80413     11.26430        -0.004736      0.024333     -0.018107
      7.03083      9.69725      1.91200         0.010085     -0.000785     -0.008000
     -4.81767     10.92576     11.57001         0.010457     -0.002969     -0.002831
      8.79393      2.93321      2.55970        -0.018661     -0.019092      0.025984
      4.55210      5.32049      6.62635         0.005361     -0.003975     -0.000442
      5.00813      2.50361      2.35557        -0.010787      0.011669      0.002871
      2.26312      9.24834     11.05159        -0.006479     -0.001791      0.024793
      0.17618     10.85263      6.77650        -0.061407      0.007436     -0.014598
      9.27806      5.19038      6.67166         0.010345     -0.009875     -0.003527
      0.11916      2.59266     11.06923         0.061195     -0.004495     -0.018801
      2.18845      1.20184      2.05312        -0.008320     -0.025651      0.037838
      6.99198      6.72966      2.34987         0.030866     -0.031193      0.030948
     11.50123      4.06220      2.02719        -0.016835     -0.013093     -0.023460
     -2.56590     11.73713     10.78662        -0.014599      0.003846      0.001967
     -1.91361      4.01359     11.35649         0.027555     -0.055975      0.007489
     -2.26224      4.16073      6.57219         0.003649      0.013182      0.002189
      4.51547      7.94308      6.45769        -0.004353      0.036415      0.019132
      4.85223      0.16541      7.05140         0.011028     -0.046940      0.026537
      4.60163      8.31078     11.03375        -0.012131      0.011038     -0.014831
      4.74709      8.04320      2.47209        -0.007136     -0.044023      0.023125
     -2.16833     12.02706      2.39533         0.029626      0.035266      0.033026
     -4.49491      7.97028      6.67598        -0.000704     -0.011799     -0.005451
      2.36799      4.25619     11.19624        -0.001265     -0.000026      0.012630
      2.46260      3.68766      2.23458        -0.040347     -0.006569     -0.041399
      9.28543      0.10226     11.25396        -0.003859      0.005205      0.008123
      8.97113      8.19180      2.57770         0.009530      0.034718     -0.009203
      9.09324      0.28223      6.99311         0.018615      0.014506     -0.017603
      2.30160      4.33208      6.40137         0.019099     -0.007867      0.017754
     -4.48663      8.16705     10.76179         0.036095     -0.021452     -0.015011
      9.37526      0.32532      2.15289        -0.042671      0.010559      0.017171
      0.20617      2.68251      2.21378         0.000334      0.032545      0.015559
     -0.13233     10.73393     11.22187         0.006036     -0.004533      0.017409
     -2.49106      6.70021     11.03015        -0.010312     -0.011833      0.028639
     -0.02284      5.04808      7.01245        -0.025093      0.001625     -0.008503
      2.43729      9.83544      6.76381        -0.046557      0.069960      0.027449
      4.30214      2.84982      6.68348         0.013267     -0.024775      0.012603
      6.83912      9.20242     11.42393         0.011189      0.005920      0.001610
      4.43587     10.81901      2.24033        -0.043694      0.010981      0.034321
      2.59466      1.33998     11.25723        -0.045743      0.066118     -0.047513
      9.28519      5.74021      2.33048        -0.017178     -0.005195      0.014215
      6.81250      6.61131      6.78573        -0.012497      0.001235     -0.025921
      6.96426      0.96365      2.62977         0.052747     -0.013409     -0.034617
     -2.06110      9.50604      6.58370        -0.029809     -0.050113     -0.038647
      2.70886      6.79062     10.86101        -0.033719     -0.027379      0.007114
      4.74408      5.39132      2.20070         0.004839     -0.012733      0.024072
     11.73455      1.59472     11.16400        -0.030809     -0.012282     -0.031652
     -4.46395     10.42767      1.85739         0.047340      0.086769     -0.016840
      9.66786      2.72508      6.50234        -0.000854     -0.042267      0.002168
     -1.17417      2.47113     13.18678         0.025355     -0.020124      0.034380
     -1.33732     10.43597      8.90367        -0.000163      0.006420     -0.021800
     -1.78678      5.17069      8.78282         0.008638      0.008543      0.010137
      3.25730      8.29302      8.93782        -0.021898     -0.010433     -0.064293
      5.29097      1.22814      4.50086         0.002471     -0.010101      0.067533
      5.13707      9.28983     13.26055        -0.000600      0.008359      0.174937
     -3.24849     12.06630     13.15084        -0.034535      0.029999      0.039387
     10.27149      4.21139      4.56122         0.006223      0.001166      0.093446
      5.48794      6.50549      4.49267         0.014756     -0.001419      0.046374
     -2.78315      8.00255      8.92185         0.028730     -0.001251     -0.067493
      1.97151      5.24970      8.81316         0.001004      0.020373      0.021325
      3.89204      4.04304      4.54113        -0.009706     -0.003513     -0.025958
     10.90570      0.15039      0.19761         0.003673     -0.015626     -0.028339
      8.63990      8.81965      0.19419        -0.007348      0.002709      0.001972
      8.78179      1.16115      4.56600        -0.009776     -0.011049     -0.050980
      1.52977     10.81379      8.88706         0.001078     -0.001950      0.028701
      1.61051      2.67749      0.13957        -0.006493     -0.054152     -0.058780
      8.40082      6.71892      4.46538        -0.005056     -0.024943      0.255573
 -----------------------------------------------------------------------------------
    total drift:                               -0.084378      0.014363      0.245216


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40540992 eV

  energy  without entropy=    -1006.40540992  energy(sigma->0) =    -1006.40540992
 
 d Force = 0.2288273E-02[-0.395E-02, 0.853E-02]  d Energy = 0.1998222E-02 0.290E-03
 d Force = 0.5042354E+01[ 0.501E+01, 0.507E+01]  d Ewald  = 0.7138014E+01-0.210E+01


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


    POTLOK:  cpu time      2.2408: real time      2.2461


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


 stress matrix after NEB project (eV)
     -0.16736     -0.09332     -0.07767
     -0.09302     -0.10205     -0.15807
     -0.07697     -0.15934      0.43994
  FORCES: max atom, RMS     0.259047    0.071499
  FORCE total and by dimension    0.746474    0.256683
  Stress total and by dimension    0.558266    0.439936
 Steepest descent step on ions:
 trial-energy change:   -0.001998  1 .order   -0.002356   -0.008728    0.004016
  (g-gl).g = 0.873E-02      g.g   = 0.873E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.853E-02   g(Stress)= 0.198E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.64638  (harmonic =   0.68487) maximal distance =0.00285795
 next E    = -1006.406136   (d E  =  -0.00272)


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


    WAVPRE:  cpu time      0.0181: real time      0.0183
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43001.71 KBytes
  max/ min on nodes  :       1483.19        919.15

    ORTHCH:  cpu time      0.1560: real time      0.1564
    POTLOK:  cpu time      2.2611: real time      2.2665
    EDDIAG:  cpu time      0.5146: real time      0.5158
     LOOP+:  cpu time    410.5139: real time    411.6424


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




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


    TRIAL :  cpu time      2.9601: real time      2.9739
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9674: real time      2.9812

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1626674E-02  (-0.5442207E-01)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728440 magnetization       0.0280666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64058.63410035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36855682
  PAW double counting   =     84728.89543633   -92162.33975149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.73094802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40378323 eV

  energy without entropy =    -1006.40378323  energy(sigma->0) =    -1006.40378323


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




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


    TRIAL :  cpu time      3.1797: real time      3.1882
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1812: real time      3.1897

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.2274454E-02  (-0.2274454E-02)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728440 magnetization       0.0280666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64058.63410035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36855682
  PAW double counting   =     84728.89543633   -92162.33975149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.73322247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40605769 eV

  energy without entropy =    -1006.40605769  energy(sigma->0) =    -1006.40605769


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




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


    TRIAL :  cpu time      3.3110: real time      3.3199
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3122: real time      3.3215

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1583615E-03  (-0.1583608E-03)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728440 magnetization       0.0280666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64058.63410035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36855682
  PAW double counting   =     84728.89543633   -92162.33975149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.73338083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40621605 eV

  energy without entropy =    -1006.40621605  energy(sigma->0) =    -1006.40621605


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




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


    TRIAL :  cpu time      3.2522: real time      3.2613
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2530: real time      3.2627

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.1222944E-04  (-0.1222949E-04)
 number of electron     771.0000140 magnetization       1.0000000
 augmentation part      164.1728440 magnetization       0.0280666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64058.63410035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36855682
  PAW double counting   =     84728.89543633   -92162.33975149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.73339306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40622828 eV

  energy without entropy =    -1006.40622828  energy(sigma->0) =    -1006.40622828


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




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


    TRIAL :  cpu time      3.1319: real time      3.1404
    CORREC:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      3.2702: real time      3.2791

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.2171742E-05  (-0.2171907E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1738939 magnetization       0.0277656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64058.63410035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36855682
  PAW double counting   =     84728.89543633   -92162.33975149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.73339523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40623045 eV

  energy without entropy =    -1006.40623045  energy(sigma->0) =    -1006.40623045


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




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


    POTLOK:  cpu time      0.3991: real time      0.4001
    SETDIJ:  cpu time      1.7601: real time      1.7647
    TRIAL :  cpu time      1.7068: real time      1.7117
    CORREC:  cpu time      3.0374: real time      3.0457
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.0519: real time      7.0710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3038388E-03  (-0.2004463E-04)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727532 magnetization       0.0277197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.67232466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40329975
  PAW double counting   =     84728.18624696   -92161.67613839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.68403374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40592661 eV

  energy without entropy =    -1006.40592661  energy(sigma->0) =    -1006.40592661


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




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


    POTLOK:  cpu time      0.4676: real time      0.4691
    SETDIJ:  cpu time      1.8017: real time      1.8062
    TRIAL :  cpu time      1.8006: real time      1.8059
    CORREC:  cpu time      3.0949: real time      3.1033
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3049: real time      7.3253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2204491E-04  (-0.9962249E-04)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1720624 magnetization       0.0275814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.45866354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39467945
  PAW double counting   =     84727.97772850   -92161.36490722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.99180932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40594866 eV

  energy without entropy =    -1006.40594866  energy(sigma->0) =    -1006.40594866


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




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


    POTLOK:  cpu time      0.4068: real time      0.4080
    SETDIJ:  cpu time      1.8121: real time      1.8168
    TRIAL :  cpu time      1.8109: real time      1.8158
    CORREC:  cpu time      3.1608: real time      3.1696
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3294: real time      7.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030801E-03  (-0.3214792E-04)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1719737 magnetization       0.0277075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.29475007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38560303
  PAW double counting   =     84728.19962207   -92161.59560277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.13794747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40605174 eV

  energy without entropy =    -1006.40605174  energy(sigma->0) =    -1006.40605174


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




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


    POTLOK:  cpu time      0.4069: real time      0.4079
    SETDIJ:  cpu time      1.8674: real time      1.8722
    TRIAL :  cpu time      1.8133: real time      1.8185
    CORREC:  cpu time      3.0581: real time      3.0663
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2842: real time      7.3039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3155922E-04  (-0.1462803E-04)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1719311 magnetization       0.0278229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.22450083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38245806
  PAW double counting   =     84728.25247707   -92161.65480674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.19873433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40608330 eV

  energy without entropy =    -1006.40608330  energy(sigma->0) =    -1006.40608330


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




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


    POTLOK:  cpu time      0.4045: real time      0.4055
    SETDIJ:  cpu time      1.8302: real time      1.8350
    TRIAL :  cpu time      1.6872: real time      1.6921
    CORREC:  cpu time      3.0980: real time      3.1064
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.1651: real time      7.1847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1557583E-04  (-0.1620927E-04)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727037 magnetization       0.0278771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.15908173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37999269
  PAW double counting   =     84728.25394163   -92161.65293947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.26503545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40609887 eV

  energy without entropy =    -1006.40609887  energy(sigma->0) =    -1006.40609887


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




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


    POTLOK:  cpu time      0.4680: real time      0.4693
    SETDIJ:  cpu time      1.8194: real time      1.8241
    TRIAL :  cpu time      1.7532: real time      1.7580
    CORREC:  cpu time      3.0717: real time      3.0800
    CHARGE:  cpu time      0.1377: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2507: real time      7.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600012E-04  (-0.9268153E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1725719 magnetization       0.0278221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.20845760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38250240
  PAW double counting   =     84728.42749787   -92161.89531319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.14936782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40611487 eV

  energy without entropy =    -1006.40611487  energy(sigma->0) =    -1006.40611487


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




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


    POTLOK:  cpu time      0.4114: real time      0.4124
    SETDIJ:  cpu time      1.8034: real time      1.8082
    TRIAL :  cpu time      1.8861: real time      1.8914
    CORREC:  cpu time      3.2716: real time      3.2803
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.5118: real time      7.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9548385E-05  (-0.5259511E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1726359 magnetization       0.0277627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.15077789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38076636
  PAW double counting   =     84728.42019081   -92161.87252512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.22080206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40612442 eV

  energy without entropy =    -1006.40612442  energy(sigma->0) =    -1006.40612442


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




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


    POTLOK:  cpu time      0.4195: real time      0.4205
    SETDIJ:  cpu time      1.8694: real time      1.8743
    TRIAL :  cpu time      1.8085: real time      1.8136
    CORREC:  cpu time      3.0982: real time      3.1064
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3343: real time      7.3541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3587716E-05  (-0.2053558E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1726888 magnetization       0.0277837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.16116077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38163076
  PAW double counting   =     84728.48040896   -92161.93817522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.20585522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40612801 eV

  energy without entropy =    -1006.40612801  energy(sigma->0) =    -1006.40612801


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




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


    POTLOK:  cpu time      0.4058: real time      0.4070
    SETDIJ:  cpu time      1.8277: real time      1.8325
    TRIAL :  cpu time      1.6940: real time      1.6986
    CORREC:  cpu time      3.1118: real time      3.1202
    CHARGE:  cpu time      0.1448: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.1854: real time      7.2051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415319E-05  (-0.2586486E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1725561 magnetization       0.0278148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.18274176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38251246
  PAW double counting   =     84728.51631829   -92161.97904592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.18019597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40612942 eV

  energy without entropy =    -1006.40612942  energy(sigma->0) =    -1006.40612942


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




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


    POTLOK:  cpu time      0.4680: real time      0.4691
    SETDIJ:  cpu time      1.8714: real time      1.8763
    TRIAL :  cpu time      1.6960: real time      1.7008
    CORREC:  cpu time      3.1324: real time      3.1408
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3064: real time      7.3265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2392844E-05  (-0.2757749E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1724916 magnetization       0.0278019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.18051611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38254732
  PAW double counting   =     84728.53780752   -92161.98648857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.19650545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40613182 eV

  energy without entropy =    -1006.40613182  energy(sigma->0) =    -1006.40613182


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




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


    POTLOK:  cpu time      0.4234: real time      0.4244
    SETDIJ:  cpu time      1.8296: real time      1.8344
    TRIAL :  cpu time      1.7807: real time      1.7858
    CORREC:  cpu time      3.4708: real time      3.4800
    CHARGE:  cpu time      0.1470: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.6526: real time      7.6734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313536E-05  (-0.1585868E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1725400 magnetization       0.0277878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.16502910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38207512
  PAW double counting   =     84728.53778721   -92161.97665070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.22134013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40613413 eV

  energy without entropy =    -1006.40613413  energy(sigma->0) =    -1006.40613413


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




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


    POTLOK:  cpu time      0.4093: real time      0.4103
    SETDIJ:  cpu time      1.8400: real time      1.8448
    TRIAL :  cpu time      1.8208: real time      1.8260
    CORREC:  cpu time      3.1369: real time      3.1453
    CHARGE:  cpu time      0.1569: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.3649: real time      7.3849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385561E-05  (-0.3202275E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1726636 magnetization       0.0277808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.17056673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38244756
  PAW double counting   =     84728.57345913   -92162.01231842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.21618053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40613551 eV

  energy without entropy =    -1006.40613551  energy(sigma->0) =    -1006.40613551


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




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


    POTLOK:  cpu time      0.4099: real time      0.4108
    SETDIJ:  cpu time      1.8544: real time      1.8593
    TRIAL :  cpu time      1.7032: real time      1.7082
    CORREC:  cpu time      3.0865: real time      3.0949
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1927: real time      7.2124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2281173E-05  (-0.2339851E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727119 magnetization       0.0277898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.19023777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38337032
  PAW double counting   =     84728.63385893   -92162.07973760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.19041515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40613780 eV

  energy without entropy =    -1006.40613780  energy(sigma->0) =    -1006.40613780


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




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


    POTLOK:  cpu time      0.4429: real time      0.4442
    SETDIJ:  cpu time      1.8243: real time      1.8289
    TRIAL :  cpu time      1.7343: real time      1.7393
    CORREC:  cpu time      3.0563: real time      3.0645
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1966: real time      7.2163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663429E-05  (-0.3997074E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1726050 magnetization       0.0278481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.19616951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38370460
  PAW double counting   =     84728.67207901   -92162.11958651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.18319052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40613946 eV

  energy without entropy =    -1006.40613946  energy(sigma->0) =    -1006.40613946


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




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


    POTLOK:  cpu time      0.4045: real time      0.4057
    SETDIJ:  cpu time      1.8447: real time      1.8496
    TRIAL :  cpu time      1.8294: real time      1.8389
    CORREC:  cpu time      3.2481: real time      3.2568
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4737: real time      7.4987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375455E-06  (-0.5156066E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727432 magnetization       0.0278375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.16589795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38271148
  PAW double counting   =     84728.71688642   -92162.15021857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.22664456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40613970 eV

  energy without entropy =    -1006.40613970  energy(sigma->0) =    -1006.40613970


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




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


    POTLOK:  cpu time      0.4854: real time      0.4865
    SETDIJ:  cpu time      1.8367: real time      1.8415
    TRIAL :  cpu time      1.8590: real time      1.8643
    CORREC:  cpu time      3.1419: real time      3.1502
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4622: real time      7.4821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4957241E-05  (-0.2847191E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727656 magnetization       0.0278128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.19152837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38367657
  PAW double counting   =     84728.75072123   -92162.19807040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.18796715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614465 eV

  energy without entropy =    -1006.40614465  energy(sigma->0) =    -1006.40614465


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




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


    POTLOK:  cpu time      0.4082: real time      0.4095
    SETDIJ:  cpu time      1.8183: real time      1.8231
    TRIAL :  cpu time      1.6912: real time      1.6958
    CORREC:  cpu time      3.0826: real time      3.0908
    CHARGE:  cpu time      0.1408: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.1420: real time      7.1618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3155292E-06  (-0.3224481E-05)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1726908 magnetization       0.0278195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.18943253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38350853
  PAW double counting   =     84728.76658992   -92162.21846726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.18536710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614497 eV

  energy without entropy =    -1006.40614497  energy(sigma->0) =    -1006.40614497


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




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


    POTLOK:  cpu time      0.4205: real time      0.4215
    SETDIJ:  cpu time      1.8094: real time      1.8142
    TRIAL :  cpu time      1.7330: real time      1.7380
    CORREC:  cpu time      3.1103: real time      3.1186
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2118: real time      7.2316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3206442E-05  (-0.5934465E-06)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727121 magnetization       0.0278231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.17340986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38289610
  PAW double counting   =     84728.75587496   -92162.20018986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.20834299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614818 eV

  energy without entropy =    -1006.40614818  energy(sigma->0) =    -1006.40614818


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




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


    POTLOK:  cpu time      0.4037: real time      0.4046
    SETDIJ:  cpu time      1.8337: real time      1.8385
    TRIAL :  cpu time      1.7864: real time      1.7915
    CORREC:  cpu time      3.3325: real time      3.3417
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.5245: real time      7.5450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6128248E-06  (-0.1804659E-06)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727298 magnetization       0.0278251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.17606926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38299259
  PAW double counting   =     84728.76435845   -92162.21066955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.20378449
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614879 eV

  energy without entropy =    -1006.40614879  energy(sigma->0) =    -1006.40614879


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




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


    POTLOK:  cpu time      0.4869: real time      0.4883
    SETDIJ:  cpu time      1.8297: real time      1.8345
    TRIAL :  cpu time      1.7967: real time      1.8016
    CORREC:  cpu time      3.1465: real time      3.1553
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3991: real time      7.4197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1488952E-06  (-0.1124134E-06)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727388 magnetization       0.0278269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.17840805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38307593
  PAW double counting   =     84728.77055307   -92162.21860028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.19979308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614894 eV

  energy without entropy =    -1006.40614894  energy(sigma->0) =    -1006.40614894


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




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


    POTLOK:  cpu time      0.4175: real time      0.4185
    SETDIJ:  cpu time      1.8212: real time      1.8259
    TRIAL :  cpu time      1.7229: real time      1.7279
    CORREC:  cpu time      3.0613: real time      3.0696
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1613: real time      7.1812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6369373E-07  (-0.1163034E-06)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727318 magnetization       0.0278277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.17896023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38309031
  PAW double counting   =     84728.77492648   -92162.22389742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.19833162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614900 eV

  energy without entropy =    -1006.40614900  energy(sigma->0) =    -1006.40614900


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




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


    POTLOK:  cpu time      0.4047: real time      0.4056
    SETDIJ:  cpu time      1.8140: real time      1.8187
    TRIAL :  cpu time      1.7818: real time      1.7870
    CORREC:  cpu time      3.1113: real time      3.1197
    EDDIAG:  cpu time      0.4694: real time      0.4708
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.7185: real time      7.7397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9845826E-07  (-0.4919667E-07)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727320 magnetization       0.0278281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.39533050
  Ewald energy   TEWEN  =     -5706.63514863
  -Hartree energ DENC   =    -64059.17666589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38299929
  PAW double counting   =     84728.77518185   -92162.22352223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.20116559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40614910 eV

  energy without entropy =    -1006.40614910  energy(sigma->0) =    -1006.40614910


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


  average scaling for gradient   0.4397


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5248       2 -52.8093       3 -52.0753       4 -52.4942       5 -53.3591
       6 -52.1588       7 -52.2964       8 -53.2097       9 -53.4691      10-104.5541
      11-105.3565      12-105.1262      13-105.1345      14-104.7133      15-105.0628
      16-104.4645      17-105.2324      18-105.5347      19-105.8031      20-104.5976
      21-106.0679      22-105.0614      23-104.5047      24 -85.6618      25 -85.5625
      26 -85.1296      27 -85.0950      28 -85.3762      29 -85.4256      30 -85.6564
      31 -84.2843      32 -85.0840      33 -84.9238      34 -84.4154      35 -84.8694
      36 -85.4149      37 -85.1037      38-124.8496      39-125.7635      40-124.0637
      41-125.3221      42-124.2455      43-124.2859      44-125.2134      45-125.5719
      46-125.4287      47-124.9814      48-125.5761      49-125.2084      50-125.2166
      51-125.5674      52-125.3366      53-124.6036      54-124.8879      55-125.8723
      56-122.5915      57-125.7852      58-124.6311      59-126.7871      60-123.6105
      61-123.6406      62-126.5796      63-123.8526      64-125.1533      65-122.3528
      66-123.7747      67-124.6249      68-122.4746      69-126.6580      70-125.8258
      71-125.8076      72-125.2221      73-125.8100      74-124.5684      75-123.8913
      76-125.0123      77-126.2565      78-125.0486      79-125.0790      80-125.5226
      81-125.0469      82-125.0986      83-125.3058      84-123.5217      85-125.9730
      86-123.5633      87-125.8536      88-123.8506      89-124.5240      90-125.6033
      91-126.2653      92-124.6043      93-124.8075      94-125.5210      95-125.3521
      96-125.1289      97-125.4654      98-125.3414      99-125.5051     100-124.5962
     101-124.9705     102-124.9850     103-125.1931     104-124.9877     105-125.6568
     106-125.4030     107-125.0640     108-124.7728     109-125.2871
 
 
 
 E-fermi :   1.2202     XC(G=0):  -6.8348     alpha+bet : -6.3181

 Fermi energy:         1.2201702878

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4180      1.00000
      2    -139.3049      1.00000
      3    -139.1543      1.00000
      4    -138.7445      1.00000
      5    -138.4338      1.00000
      6    -138.2300      1.00000
      7    -138.0924      1.00000
      8    -138.0083      1.00000
      9    -113.8695      1.00000
     10    -106.8920      1.00000
     11    -106.6285      1.00000
     12    -106.3604      1.00000
     13    -106.1803      1.00000
     14    -106.0540      1.00000
     15    -105.9579      1.00000
     16    -105.9504      1.00000
     17    -105.8874      1.00000
     18    -105.8859      1.00000
     19    -105.5367      1.00000
     20    -105.4189      1.00000
     21    -105.3764      1.00000
     22    -105.3280      1.00000
     23    -105.2882      1.00000
     24     -93.6571      1.00000
     25     -93.6418      1.00000
     26     -93.6130      1.00000
     27     -93.5533      1.00000
     28     -93.5370      1.00000
     29     -93.4792      1.00000
     30     -93.4102      1.00000
     31     -93.3734      1.00000
     32     -93.3300      1.00000
     33     -92.9958      1.00000
     34     -92.9695      1.00000
     35     -92.9122      1.00000
     36     -92.6928      1.00000
     37     -92.6538      1.00000
     38     -92.6030      1.00000
     39     -92.5028      1.00000
     40     -92.4360      1.00000
     41     -92.3951      1.00000
     42     -92.3626      1.00000
     43     -92.3147      1.00000
     44     -92.2796      1.00000
     45     -92.2449      1.00000
     46     -92.2230      1.00000
     47     -92.1695      1.00000
     48     -69.8412      1.00000
     49     -69.7876      1.00000
     50     -69.7101      1.00000
     51     -66.6342      1.00000
     52     -66.6223      1.00000
     53     -66.6073      1.00000
     54     -66.3732      1.00000
     55     -66.3528      1.00000
     56     -66.3447      1.00000
     57     -66.1171      1.00000
     58     -66.0950      1.00000
     59     -66.0536      1.00000
     60     -65.9406      1.00000
     61     -65.9061      1.00000
     62     -65.8807      1.00000
     63     -65.8124      1.00000
     64     -65.7940      1.00000
     65     -65.7457      1.00000
     66     -65.7215      1.00000
     67     -65.7204      1.00000
     68     -65.6882      1.00000
     69     -65.6697      1.00000
     70     -65.6552      1.00000
     71     -65.6510      1.00000
     72     -65.6463      1.00000
     73     -65.6434      1.00000
     74     -65.6319      1.00000
     75     -65.6210      1.00000
     76     -65.5779      1.00000
     77     -65.5575      1.00000
     78     -65.3061      1.00000
     79     -65.2794      1.00000
     80     -65.2072      1.00000
     81     -65.1996      1.00000
     82     -65.1544      1.00000
     83     -65.1362      1.00000
     84     -65.1249      1.00000
     85     -65.1129      1.00000
     86     -65.0877      1.00000
     87     -65.0735      1.00000
     88     -65.0698      1.00000
     89     -65.0516      1.00000
     90     -65.0192      1.00000
     91     -64.9842      1.00000
     92     -64.9529      1.00000
     93     -25.4790      1.00000
     94     -25.3877      1.00000
     95     -25.2400      1.00000
     96     -24.5887      1.00000
     97     -24.5491      1.00000
     98     -24.5291      1.00000
     99     -24.4631      1.00000
    100     -24.3861      1.00000
    101     -24.2962      1.00000
    102     -24.2610      1.00000
    103     -24.1982      1.00000
    104     -24.1018      1.00000
    105     -23.7759      1.00000
    106     -23.6341      1.00000
    107     -23.2603      1.00000
    108     -22.9079      1.00000
    109     -22.8775      1.00000
    110     -22.7989      1.00000
    111     -22.7430      1.00000
    112     -22.6635      1.00000
    113     -22.6321      1.00000
    114     -22.4859      1.00000
    115     -22.4402      1.00000
    116     -22.4144      1.00000
    117     -22.3877      1.00000
    118     -22.3318      1.00000
    119     -22.2745      1.00000
    120     -22.2548      1.00000
    121     -22.1683      1.00000
    122     -22.1610      1.00000
    123     -22.1484      1.00000
    124     -22.1142      1.00000
    125     -22.1020      1.00000
    126     -22.0556      1.00000
    127     -21.9935      1.00000
    128     -21.9563      1.00000
    129     -21.9506      1.00000
    130     -21.9170      1.00000
    131     -21.8999      1.00000
    132     -21.8844      1.00000
    133     -21.8701      1.00000
    134     -21.7944      1.00000
    135     -21.7595      1.00000
    136     -21.7507      1.00000
    137     -21.6907      1.00000
    138     -21.6877      1.00000
    139     -21.6409      1.00000
    140     -21.6299      1.00000
    141     -21.5575      1.00000
    142     -21.5109      1.00000
    143     -21.4761      1.00000
    144     -21.3610      1.00000
    145     -21.3131      1.00000
    146     -21.2759      1.00000
    147     -21.2692      1.00000
    148     -21.2023      1.00000
    149     -21.1536      1.00000
    150     -21.1002      1.00000
    151     -20.7166      1.00000
    152     -20.7012      1.00000
    153     -20.5724      1.00000
    154     -20.4866      1.00000
    155     -20.4452      1.00000
    156     -20.2274      1.00000
    157     -20.1897      1.00000
    158     -20.1122      1.00000
    159     -20.1015      1.00000
    160     -19.8825      1.00000
    161     -19.8244      1.00000
    162     -18.6693      1.00000
    163     -18.5553      1.00000
    164     -18.4186      1.00000
    165     -13.8762      1.00000
    166     -13.5124      1.00000
    167     -13.4096      1.00000
    168     -12.7398      1.00000
    169     -12.5454      1.00000
    170     -12.3861      1.00000
    171     -12.2488      1.00000
    172     -11.7154      1.00000
    173     -11.6131      1.00000
    174     -11.5628      1.00000
    175     -11.5098      1.00000
    176     -11.3014      1.00000
    177     -11.1593      1.00000
    178     -10.9215      1.00000
    179     -10.7778      1.00000
    180     -10.5900      1.00000
    181     -10.4684      1.00000
    182     -10.4294      1.00000
    183     -10.1668      1.00000
    184     -10.1334      1.00000
    185     -10.0699      1.00000
    186     -10.0163      1.00000
    187      -9.9361      1.00000
    188      -9.8631      1.00000
    189      -9.8004      1.00000
    190      -9.7361      1.00000
    191      -9.6711      1.00000
    192      -9.6164      1.00000
    193      -9.5892      1.00000
    194      -9.4865      1.00000
    195      -9.4218      1.00000
    196      -9.3906      1.00000
    197      -9.3208      1.00000
    198      -9.2068      1.00000
    199      -9.1662      1.00000
    200      -9.1426      1.00000
    201      -9.0722      1.00000
    202      -9.0279      1.00000
    203      -9.0014      1.00000
    204      -8.9478      1.00000
    205      -8.8754      1.00000
    206      -8.7806      1.00000
    207      -8.7414      1.00000
    208      -8.6856      1.00000
    209      -8.6560      1.00000
    210      -8.6100      1.00000
    211      -8.5566      1.00000
    212      -8.5496      1.00000
    213      -8.4903      1.00000
    214      -8.4632      1.00000
    215      -8.3903      1.00000
    216      -8.3396      1.00000
    217      -8.2345      1.00000
    218      -8.1817      1.00000
    219      -7.9348      1.00000
    220      -7.8798      1.00000
    221      -7.7311      1.00000
    222      -7.6877      1.00000
    223      -7.6701      1.00000
    224      -7.5152      1.00000
    225      -7.3908      1.00000
    226      -7.3496      1.00000
    227      -7.2466      1.00000
    228      -7.1952      1.00000
    229      -7.0109      1.00000
    230      -6.9179      1.00000
    231      -6.8726      1.00000
    232      -6.8543      1.00000
    233      -6.8085      1.00000
    234      -6.8038      1.00000
    235      -6.7064      1.00000
    236      -6.6963      1.00000
    237      -6.6328      1.00000
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    239      -6.5596      1.00000
    240      -6.5430      1.00000
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    263      -5.8368      1.00000
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    271      -5.5390      1.00000
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    280      -5.1990      1.00000
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    288      -4.9847      1.00000
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    290      -4.9252      1.00000
    291      -4.8983      1.00000
    292      -4.8902      1.00000
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    300      -4.6645      1.00000
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    304      -4.5620      1.00000
    305      -4.5219      1.00000
    306      -4.5058      1.00000
    307      -4.4763      1.00000
    308      -4.4592      1.00000
    309      -4.4422      1.00000
    310      -4.4077      1.00000
    311      -4.3947      1.00000
    312      -4.3841      1.00000
    313      -4.3626      1.00000
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    315      -4.3128      1.00000
    316      -4.2824      1.00000
    317      -4.2339      1.00000
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    320      -4.1259      1.00000
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    459       7.9957      0.00000
    460       8.0019      0.00000
    461       8.0626      0.00000
    462       8.0812      0.00000
    463       8.1044      0.00000
    464       8.1259      0.00000
    465       8.1671      0.00000
    466       8.1863      0.00000
    467       8.1975      0.00000
    468       8.2129      0.00000
    469       8.2620      0.00000
    470       8.3095      0.00000
    471       8.3197      0.00000
    472       8.3734      0.00000
    473       8.3802      0.00000
    474       8.3943      0.00000
    475       8.4489      0.00000
    476       8.4603      0.00000
    477       8.4955      0.00000
    478       8.5086      0.00000
    479       8.5443      0.00000
    480       8.5525      0.00000
    481       8.6266      0.00000
    482       8.6762      0.00000
    483       8.7088      0.00000
    484       8.7317      0.00000
    485       8.7463      0.00000
    486       8.7791      0.00000
    487       8.7955      0.00000
    488       8.8219      0.00000
    489       8.9019      0.00000
    490       8.9163      0.00000
    491       8.9571      0.00000
    492       8.9742      0.00000
    493       9.0240      0.00000
    494       9.0465      0.00000
    495       9.1047      0.00000
    496       9.1193      0.00000
    497       9.1455      0.00000
    498       9.1703      0.00000
    499       9.1938      0.00000
    500       9.2187      0.00000
    501       9.2656      0.00000
    502       9.2887      0.00000
    503       9.3361      0.00000
    504       9.3479      0.00000
    505       9.3489      0.00000
    506       9.3985      0.00000
    507       9.4286      0.00000
    508       9.4536      0.00000
    509       9.4708      0.00000
    510       9.5217      0.00000
    511       9.5757      0.00000
    512       9.5994      0.00000
    513       9.6302      0.00000
    514       9.6757      0.00000
    515       9.6981      0.00000
    516       9.7767      0.00000
    517       9.8021      0.00000
    518       9.8186      0.00000
    519       9.8546      0.00000
    520       9.9022      0.00000
 Fermi energy:         1.2201702878

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4182      1.00000
      2    -139.3052      1.00000
      3    -139.1542      1.00000
      4    -138.7444      1.00000
      5    -138.4338      1.00000
      6    -138.2303      1.00000
      7    -138.0924      1.00000
      8    -138.0084      1.00000
      9    -113.8275      1.00000
     10    -106.8920      1.00000
     11    -106.6285      1.00000
     12    -106.3604      1.00000
     13    -106.1803      1.00000
     14    -106.0539      1.00000
     15    -105.9579      1.00000
     16    -105.9504      1.00000
     17    -105.8875      1.00000
     18    -105.8859      1.00000
     19    -105.5367      1.00000
     20    -105.4189      1.00000
     21    -105.3764      1.00000
     22    -105.3281      1.00000
     23    -105.2882      1.00000
     24     -93.6574      1.00000
     25     -93.6422      1.00000
     26     -93.6133      1.00000
     27     -93.5534      1.00000
     28     -93.5371      1.00000
     29     -93.4793      1.00000
     30     -93.4101      1.00000
     31     -93.3734      1.00000
     32     -93.3299      1.00000
     33     -92.9958      1.00000
     34     -92.9696      1.00000
     35     -92.9122      1.00000
     36     -92.6928      1.00000
     37     -92.6538      1.00000
     38     -92.6030      1.00000
     39     -92.5029      1.00000
     40     -92.4364      1.00000
     41     -92.3955      1.00000
     42     -92.3626      1.00000
     43     -92.3146      1.00000
     44     -92.2796      1.00000
     45     -92.2449      1.00000
     46     -92.2231      1.00000
     47     -92.1694      1.00000
     48     -69.7596      1.00000
     49     -69.7463      1.00000
     50     -69.6631      1.00000
     51     -66.6342      1.00000
     52     -66.6223      1.00000
     53     -66.6073      1.00000
     54     -66.3732      1.00000
     55     -66.3527      1.00000
     56     -66.3447      1.00000
     57     -66.1170      1.00000
     58     -66.0949      1.00000
     59     -66.0535      1.00000
     60     -65.9406      1.00000
     61     -65.9061      1.00000
     62     -65.8807      1.00000
     63     -65.8125      1.00000
     64     -65.7936      1.00000
     65     -65.7457      1.00000
     66     -65.7215      1.00000
     67     -65.7204      1.00000
     68     -65.6883      1.00000
     69     -65.6696      1.00000
     70     -65.6553      1.00000
     71     -65.6510      1.00000
     72     -65.6463      1.00000
     73     -65.6434      1.00000
     74     -65.6319      1.00000
     75     -65.6210      1.00000
     76     -65.5779      1.00000
     77     -65.5579      1.00000
     78     -65.3061      1.00000
     79     -65.2794      1.00000
     80     -65.2072      1.00000
     81     -65.1996      1.00000
     82     -65.1544      1.00000
     83     -65.1362      1.00000
     84     -65.1249      1.00000
     85     -65.1130      1.00000
     86     -65.0877      1.00000
     87     -65.0735      1.00000
     88     -65.0699      1.00000
     89     -65.0517      1.00000
     90     -65.0192      1.00000
     91     -64.9842      1.00000
     92     -64.9529      1.00000
     93     -25.4778      1.00000
     94     -25.3850      1.00000
     95     -25.2400      1.00000
     96     -24.5853      1.00000
     97     -24.5488      1.00000
     98     -24.5274      1.00000
     99     -24.4568      1.00000
    100     -24.3843      1.00000
    101     -24.2961      1.00000
    102     -24.2581      1.00000
    103     -24.1935      1.00000
    104     -24.1014      1.00000
    105     -23.7757      1.00000
    106     -23.6340      1.00000
    107     -23.2586      1.00000
    108     -22.9036      1.00000
    109     -22.8725      1.00000
    110     -22.7975      1.00000
    111     -22.7347      1.00000
    112     -22.6627      1.00000
    113     -22.6281      1.00000
    114     -22.4778      1.00000
    115     -22.4391      1.00000
    116     -22.4120      1.00000
    117     -22.3848      1.00000
    118     -22.3310      1.00000
    119     -22.2691      1.00000
    120     -22.2518      1.00000
    121     -22.1622      1.00000
    122     -22.1573      1.00000
    123     -22.1435      1.00000
    124     -22.1137      1.00000
    125     -22.1000      1.00000
    126     -22.0553      1.00000
    127     -21.9931      1.00000
    128     -21.9556      1.00000
    129     -21.9383      1.00000
    130     -21.9093      1.00000
    131     -21.8972      1.00000
    132     -21.8834      1.00000
    133     -21.8568      1.00000
    134     -21.7937      1.00000
    135     -21.7587      1.00000
    136     -21.7459      1.00000
    137     -21.6878      1.00000
    138     -21.6712      1.00000
    139     -21.6408      1.00000
    140     -21.6294      1.00000
    141     -21.5571      1.00000
    142     -21.5107      1.00000
    143     -21.4582      1.00000
    144     -21.3605      1.00000
    145     -21.3125      1.00000
    146     -21.2721      1.00000
    147     -21.2026      1.00000
    148     -21.1693      1.00000
    149     -21.1535      1.00000
    150     -21.1001      1.00000
    151     -20.7113      1.00000
    152     -20.6858      1.00000
    153     -20.5612      1.00000
    154     -20.4856      1.00000
    155     -20.4449      1.00000
    156     -20.2267      1.00000
    157     -20.1837      1.00000
    158     -20.1019      1.00000
    159     -20.0929      1.00000
    160     -19.8821      1.00000
    161     -19.8222      1.00000
    162     -18.6657      1.00000
    163     -18.5553      1.00000
    164     -18.4180      1.00000
    165     -13.8750      1.00000
    166     -13.5112      1.00000
    167     -13.4081      1.00000
    168     -12.7361      1.00000
    169     -12.5427      1.00000
    170     -12.3858      1.00000
    171     -12.2470      1.00000
    172     -11.7144      1.00000
    173     -11.6114      1.00000
    174     -11.5605      1.00000
    175     -11.5073      1.00000
    176     -11.3001      1.00000
    177     -11.1586      1.00000
    178     -10.9201      1.00000
    179     -10.7775      1.00000
    180     -10.5879      1.00000
    181     -10.4662      1.00000
    182     -10.4275      1.00000
    183     -10.1660      1.00000
    184     -10.1280      1.00000
    185     -10.0660      1.00000
    186     -10.0147      1.00000
    187      -9.9346      1.00000
    188      -9.8616      1.00000
    189      -9.7987      1.00000
    190      -9.7322      1.00000
    191      -9.6697      1.00000
    192      -9.6127      1.00000
    193      -9.5872      1.00000
    194      -9.4860      1.00000
    195      -9.4197      1.00000
    196      -9.3882      1.00000
    197      -9.3184      1.00000
    198      -9.2042      1.00000
    199      -9.1652      1.00000
    200      -9.1409      1.00000
    201      -9.0706      1.00000
    202      -9.0257      1.00000
    203      -9.0003      1.00000
    204      -8.9457      1.00000
    205      -8.8706      1.00000
    206      -8.7770      1.00000
    207      -8.7371      1.00000
    208      -8.6817      1.00000
    209      -8.6544      1.00000
    210      -8.6081      1.00000
    211      -8.5555      1.00000
    212      -8.5481      1.00000
    213      -8.4897      1.00000
    214      -8.4624      1.00000
    215      -8.3900      1.00000
    216      -8.3352      1.00000
    217      -8.2276      1.00000
    218      -8.1807      1.00000
    219      -7.9332      1.00000
    220      -7.8584      1.00000
    221      -7.7271      1.00000
    222      -7.6789      1.00000
    223      -7.6696      1.00000
    224      -7.5122      1.00000
    225      -7.3899      1.00000
    226      -7.3358      1.00000
    227      -7.2433      1.00000
    228      -7.1880      1.00000
    229      -7.0104      1.00000
    230      -6.9153      1.00000
    231      -6.8692      1.00000
    232      -6.8518      1.00000
    233      -6.8060      1.00000
    234      -6.7874      1.00000
    235      -6.7014      1.00000
    236      -6.6619      1.00000
    237      -6.6310      1.00000
    238      -6.5616      1.00000
    239      -6.5565      1.00000
    240      -6.5402      1.00000
    241      -6.5135      1.00000
    242      -6.4345      1.00000
    243      -6.4301      1.00000
    244      -6.3849      1.00000
    245      -6.3615      1.00000
    246      -6.3391      1.00000
    247      -6.3191      1.00000
    248      -6.2935      1.00000
    249      -6.2814      1.00000
    250      -6.2601      1.00000
    251      -6.2510      1.00000
    252      -6.2214      1.00000
    253      -6.1774      1.00000
    254      -6.1638      1.00000
    255      -6.1301      1.00000
    256      -6.0897      1.00000
    257      -6.0721      1.00000
    258      -6.0214      1.00000
    259      -6.0117      1.00000
    260      -5.9725      1.00000
    261      -5.9436      1.00000
    262      -5.9113      1.00000
    263      -5.8217      1.00000
    264      -5.7737      1.00000
    265      -5.7418      1.00000
    266      -5.7133      1.00000
    267      -5.6587      1.00000
    268      -5.6495      1.00000
    269      -5.6227      1.00000
    270      -5.5673      1.00000
    271      -5.5357      1.00000
    272      -5.4789      1.00000
    273      -5.4410      1.00000
    274      -5.3901      1.00000
    275      -5.3739      1.00000
    276      -5.2782      1.00000
    277      -5.2397      1.00000
    278      -5.2216      1.00000
    279      -5.2067      1.00000
    280      -5.1918      1.00000
    281      -5.1437      1.00000
    282      -5.1302      1.00000
    283      -5.1189      1.00000
    284      -5.0945      1.00000
    285      -5.0580      1.00000
    286      -5.0164      1.00000
    287      -4.9983      1.00000
    288      -4.9797      1.00000
    289      -4.9318      1.00000
    290      -4.9147      1.00000
    291      -4.8893      1.00000
    292      -4.8837      1.00000
    293      -4.8434      1.00000
    294      -4.8148      1.00000
    295      -4.7859      1.00000
    296      -4.7704      1.00000
    297      -4.7345      1.00000
    298      -4.7203      1.00000
    299      -4.6656      1.00000
    300      -4.6623      1.00000
    301      -4.6249      1.00000
    302      -4.6024      1.00000
    303      -4.5613      1.00000
    304      -4.5371      1.00000
    305      -4.5185      1.00000
    306      -4.5007      1.00000
    307      -4.4672      1.00000
    308      -4.4551      1.00000
    309      -4.4334      1.00000
    310      -4.4019      1.00000
    311      -4.3928      1.00000
    312      -4.3826      1.00000
    313      -4.3562      1.00000
    314      -4.3357      1.00000
    315      -4.3076      1.00000
    316      -4.2762      1.00000
    317      -4.2323      1.00000
    318      -4.2005      1.00000
    319      -4.1414      1.00000
    320      -4.1223      1.00000
    321      -4.0965      1.00000
    322      -4.0835      1.00000
    323      -4.0626      1.00000
    324      -4.0525      1.00000
    325      -4.0178      1.00000
    326      -4.0084      1.00000
    327      -3.9862      1.00000
    328      -3.9637      1.00000
    329      -3.9223      1.00000
    330      -3.9120      1.00000
    331      -3.8972      1.00000
    332      -3.8902      1.00000
    333      -3.8785      1.00000
    334      -3.8554      1.00000
    335      -3.8257      1.00000
    336      -3.8044      1.00000
    337      -3.7848      1.00000
    338      -3.7498      1.00000
    339      -3.7344      1.00000
    340      -3.7232      1.00000
    341      -3.6785      1.00000
    342      -3.6604      1.00000
    343      -3.6392      1.00000
    344      -3.6116      1.00000
    345      -3.5949      1.00000
    346      -3.5221      1.00000
    347      -3.5146      1.00000
    348      -3.4712      1.00000
    349      -3.4665      1.00000
    350      -3.4125      1.00000
    351      -3.3948      1.00000
    352      -3.3794      1.00000
    353      -3.3440      1.00000
    354      -3.3182      1.00000
    355      -3.3054      1.00000
    356      -3.2381      1.00000
    357      -3.2052      1.00000
    358      -3.1757      1.00000
    359      -3.1432      1.00000
    360      -3.1203      1.00000
    361      -3.0786      1.00000
    362      -3.0545      1.00000
    363      -3.0250      1.00000
    364      -2.9727      1.00000
    365      -2.9650      1.00000
    366      -2.9612      1.00000
    367      -2.9170      1.00000
    368      -2.8408      1.00000
    369      -2.8297      1.00000
    370      -2.7729      1.00000
    371      -2.7228      1.00000
    372      -2.6549      1.00000
    373      -2.5563      1.00000
    374      -2.4558      1.00000
    375      -2.3336      1.00000
    376      -2.2599      1.00000
    377      -2.1511      1.00000
    378      -2.1072      1.00000
    379      -2.0311      1.00000
    380      -1.9022      1.00000
    381      -0.3847      1.00000
    382      -0.3329      1.00000
    383      -0.2696      1.00000
    384      -0.1924      1.00000
    385      -0.0059      1.00000
    386       2.2229      0.00000
    387       3.7420      0.00000
    388       4.3726      0.00000
    389       4.7072      0.00000
    390       4.8152      0.00000
    391       5.0094      0.00000
    392       5.0292      0.00000
    393       5.0506      0.00000
    394       5.1473      0.00000
    395       5.3887      0.00000
    396       5.5584      0.00000
    397       5.6403      0.00000
    398       5.7406      0.00000
    399       5.8735      0.00000
    400       5.8904      0.00000
    401       5.9396      0.00000
    402       5.9886      0.00000
    403       6.0065      0.00000
    404       6.0129      0.00000
    405       6.0348      0.00000
    406       6.0941      0.00000
    407       6.2163      0.00000
    408       6.2804      0.00000
    409       6.3752      0.00000
    410       6.4145      0.00000
    411       6.5162      0.00000
    412       6.6179      0.00000
    413       6.6857      0.00000
    414       6.7126      0.00000
    415       6.7662      0.00000
    416       6.8044      0.00000
    417       6.8343      0.00000
    418       6.8492      0.00000
    419       6.8866      0.00000
    420       6.9139      0.00000
    421       6.9512      0.00000
    422       6.9991      0.00000
    423       7.0065      0.00000
    424       7.0293      0.00000
    425       7.0827      0.00000
    426       7.1128      0.00000
    427       7.1139      0.00000
    428       7.1612      0.00000
    429       7.2006      0.00000
    430       7.2043      0.00000
    431       7.2503      0.00000
    432       7.2802      0.00000
    433       7.2900      0.00000
    434       7.3400      0.00000
    435       7.3493      0.00000
    436       7.3690      0.00000
    437       7.3914      0.00000
    438       7.4255      0.00000
    439       7.4390      0.00000
    440       7.4769      0.00000
    441       7.5045      0.00000
    442       7.5540      0.00000
    443       7.5615      0.00000
    444       7.6177      0.00000
    445       7.6229      0.00000
    446       7.6643      0.00000
    447       7.6968      0.00000
    448       7.7226      0.00000
    449       7.7409      0.00000
    450       7.7569      0.00000
    451       7.7820      0.00000
    452       7.8213      0.00000
    453       7.8513      0.00000
    454       7.8913      0.00000
    455       7.9015      0.00000
    456       7.9318      0.00000
    457       7.9606      0.00000
    458       7.9831      0.00000
    459       8.0000      0.00000
    460       8.0248      0.00000
    461       8.0661      0.00000
    462       8.0912      0.00000
    463       8.1166      0.00000
    464       8.1338      0.00000
    465       8.1755      0.00000
    466       8.1918      0.00000
    467       8.2077      0.00000
    468       8.2194      0.00000
    469       8.2835      0.00000
    470       8.3201      0.00000
    471       8.3334      0.00000
    472       8.3782      0.00000
    473       8.3883      0.00000
    474       8.4003      0.00000
    475       8.4542      0.00000
    476       8.4669      0.00000
    477       8.5073      0.00000
    478       8.5224      0.00000
    479       8.5516      0.00000
    480       8.5679      0.00000
    481       8.6322      0.00000
    482       8.6812      0.00000
    483       8.7166      0.00000
    484       8.7390      0.00000
    485       8.7536      0.00000
    486       8.7844      0.00000
    487       8.8110      0.00000
    488       8.8264      0.00000
    489       8.9134      0.00000
    490       8.9237      0.00000
    491       8.9725      0.00000
    492       8.9825      0.00000
    493       9.0277      0.00000
    494       9.0533      0.00000
    495       9.1152      0.00000
    496       9.1277      0.00000
    497       9.1553      0.00000
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    499       9.2007      0.00000
    500       9.2262      0.00000
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    502       9.2979      0.00000
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    505       9.3655      0.00000
    506       9.4060      0.00000
    507       9.4456      0.00000
    508       9.4609      0.00000
    509       9.4768      0.00000
    510       9.5299      0.00000
    511       9.5904      0.00000
    512       9.6125      0.00000
    513       9.6419      0.00000
    514       9.6879      0.00000
    515       9.7035      0.00000
    516       9.7852      0.00000
    517       9.8160      0.00000
    518       9.8271      0.00000
    519       9.8645      0.00000
    520       9.9062      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
-79.961  16.035 -16.293  -0.004   0.033   0.000  -0.003   0.031
 16.035   3.726  -6.571  -0.002  -0.010   0.004  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.013  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.227   0.035  -0.030 -63.845   0.030
  0.033  -0.010   0.013   0.035 -73.136  -0.011   0.030 -63.766
  0.000   0.004  -0.005  -0.030  -0.011 -73.160  -0.026  -0.009
 -0.003  -0.003   0.001 -63.845   0.030  -0.026 -55.719   0.025
  0.031  -0.011   0.002   0.030 -63.766  -0.009   0.025 -55.651
 -0.000   0.005  -0.001  -0.026  -0.009 -63.787  -0.022  -0.008
  0.009   0.007  -0.014   8.612   0.017  -0.012   5.040   0.012
  0.048   0.011  -0.053   0.017   8.644  -0.001   0.012   5.065
 -0.019  -0.011   0.027  -0.012  -0.001   8.639  -0.006   0.004
 -0.035   0.004  -0.027  -0.005   0.000  -0.004  -0.003   0.002
  0.039  -0.006   0.024   0.037   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.001  -0.024   0.000  -0.006   0.035   0.002  -0.004
  0.038  -0.005   0.018  -0.004  -0.001  -0.004  -0.005  -0.002
  0.016  -0.009   0.044   0.008   0.007  -0.012   0.008   0.005
 -0.026   0.009  -0.031  -0.034  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.031  -0.004   0.001  -0.031
 -0.005  -0.007   0.047   0.007   0.010  -0.042   0.005   0.010
 -0.024   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.004   0.020  -0.013  -0.013  -0.012   0.027  -0.013  -0.013
  0.016  -0.014   0.011   0.032   0.011  -0.012   0.029   0.011
  0.024   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.016   0.021  -0.012  -0.012  -0.016   0.047  -0.013  -0.016
  0.014  -0.012   0.011   0.013   0.008  -0.018   0.013   0.008
 -0.009  -0.002   0.023   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
 -0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.002   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.017
 -0.006  -0.008  -0.001   0.005  -0.030   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.922  16.014 -16.305  -0.011   0.024   0.012  -0.010   0.020
 16.014   3.751  -6.494   0.002  -0.006  -0.002   0.002  -0.004
-16.305  -6.494  15.874  -0.017  -0.020   0.027  -0.010  -0.011
 -0.011   0.002  -0.017 -73.168   0.008  -0.006 -63.802   0.011
  0.024  -0.006  -0.020   0.008 -73.104   0.006   0.011 -63.744
  0.012  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.802   0.011  -0.011 -55.684   0.013
  0.020  -0.004  -0.011   0.011 -63.744  -0.001   0.013 -55.633
  0.011  -0.003   0.015  -0.011  -0.001 -63.778  -0.014  -0.006
 -0.014  -0.001   0.024   8.625  -0.039   0.052   5.063  -0.044
  0.013   0.000   0.029  -0.039   8.625   0.062  -0.044   5.058
  0.019   0.003  -0.037   0.052   0.062   8.568   0.059   0.069
 -0.010  -0.028   0.034  -0.003   0.008  -0.015  -0.004   0.007
  0.011   0.021  -0.027   0.034  -0.004   0.008   0.032  -0.003
  0.033  -0.007   0.005  -0.000   0.046   0.001  -0.001   0.042
  0.002  -0.033   0.038   0.008  -0.000   0.024   0.007  -0.002
  0.012   0.016  -0.020  -0.011  -0.005   0.001  -0.011  -0.005
 -0.036   0.014   0.065  -0.002  -0.004   0.006  -0.002  -0.003
  0.024  -0.010  -0.045  -0.025   0.006  -0.004  -0.021   0.006
 -0.036   0.006   0.018  -0.000  -0.030  -0.000  -0.001  -0.025
 -0.051   0.017   0.072  -0.004  -0.005  -0.020  -0.003  -0.004
  0.015  -0.007  -0.035  -0.000   0.002  -0.003  -0.001   0.002
  0.078   0.038  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.057  -0.028   0.012  -0.007  -0.019   0.004  -0.009  -0.018
  0.032   0.003   0.001   0.008  -0.007  -0.012   0.007  -0.010
  0.095   0.042  -0.018   0.004   0.027  -0.009   0.003   0.027
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.000
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.020  -0.023   0.022  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.015   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.017  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.004  -0.006   0.013  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.010   0.011   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.032   0.043  -0.047   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.021  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.024  -0.001
  0.001   0.003   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.027   0.007  -0.026
 -0.002  -0.002  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.191  -0.001  -0.016  -0.191   0.053   0.016   0.204  -0.056  -0.001  -0.006   0.003   0.144  -0.106   0.003   0.159
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.016   0.001   2.230   0.160  -0.219  -0.265  -0.171   0.233   0.008   0.004  -0.006  -0.004  -0.019   0.006   0.049
  0.000  -0.191   0.002   0.160   2.273  -0.254  -0.171  -0.307   0.271   0.004   0.010  -0.007   0.043  -0.018   0.028   0.016
  0.001   0.053  -0.002  -0.219  -0.254   2.495   0.233   0.271  -0.548  -0.006  -0.007   0.015  -0.114   0.045  -0.029  -0.097
  0.000   0.016  -0.001  -0.265  -0.171   0.233   0.306   0.182  -0.249  -0.008  -0.005   0.006   0.004   0.020  -0.006  -0.053
 -0.001   0.204  -0.001  -0.171  -0.307   0.271   0.182   0.349  -0.289  -0.005  -0.009   0.008  -0.047   0.020  -0.031  -0.017
 -0.001  -0.056   0.002   0.233   0.271  -0.548  -0.249  -0.289   0.609   0.006   0.008  -0.016   0.124  -0.049   0.032   0.106
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000   0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.015   0.006   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.144  -0.000  -0.004   0.043  -0.114   0.004  -0.047   0.124  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.022
 -0.000  -0.106   0.000  -0.019  -0.018   0.045   0.020   0.020  -0.049   0.000  -0.000   0.002   0.018   1.989  -0.001   0.021
 -0.000   0.003  -0.000   0.006   0.028  -0.029  -0.006  -0.031   0.032   0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.159  -0.000   0.049   0.016  -0.097  -0.053  -0.017   0.106   0.002   0.000  -0.002  -0.022   0.021  -0.003   1.973
 -0.000  -0.088   0.000  -0.098  -0.027   0.032   0.107   0.029  -0.035  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.018
  0.000  -0.010  -0.000  -0.018  -0.015   0.029   0.020   0.016  -0.031  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.014  -0.014   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.004  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.011  -0.000  -0.014  -0.019   0.031   0.015   0.021  -0.033  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.016   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.015   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.012  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.001   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.010   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.003  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.002
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.777  -0.001  -0.164  -0.334   0.289   0.179   0.364  -0.315  -0.005  -0.010   0.009  -0.130   0.108  -0.016  -0.141
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.045   0.060  -0.058  -0.049  -0.069   0.068   0.001   0.002  -0.002   0.051  -0.060   0.015   0.023
 -0.000  -0.334   0.001   0.060   0.134  -0.107  -0.069  -0.147   0.121   0.002   0.004  -0.003   0.033  -0.047  -0.043   0.066
  0.000   0.289  -0.001  -0.058  -0.107   0.120   0.068   0.121  -0.136  -0.002  -0.003   0.003  -0.064   0.029  -0.030  -0.089
  0.000   0.179  -0.000  -0.049  -0.069   0.068   0.054   0.079  -0.078  -0.001  -0.002   0.002  -0.056   0.066  -0.016  -0.025
  0.000   0.364  -0.001  -0.069  -0.147   0.121   0.079   0.162  -0.136  -0.002  -0.005   0.004  -0.036   0.051   0.047  -0.071
 -0.000  -0.315   0.001   0.068   0.121  -0.136  -0.078  -0.136   0.153   0.002   0.004  -0.004   0.070  -0.031   0.032   0.097
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.130   0.001   0.051   0.033  -0.064  -0.056  -0.036   0.070   0.002   0.001  -0.002   0.014  -0.015   0.001   0.020
  0.000   0.108  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.031  -0.002  -0.002   0.001  -0.015   0.008  -0.001  -0.017
 -0.000  -0.016   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.032   0.001  -0.002  -0.001   0.001  -0.001  -0.007   0.001
 -0.000  -0.141   0.001   0.023   0.066  -0.089  -0.025  -0.071   0.097   0.001   0.003  -0.003   0.020  -0.017   0.001   0.016
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.002   0.024  -0.065   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.003  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003  -0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000  -0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001  -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      0.0041: real time      0.0041
    FORNL :  cpu time      0.2425: real time      0.2431
    STRESS:  cpu time      2.7016: real time      2.7086
    FORCOR:  cpu time      0.4454: real time      0.4467
    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  1028.39533  1028.39533  1028.39533
  Ewald    1622.83851  1811.53155 -9141.35370  -208.99771  -811.00351 -1751.58095
  Hartree 24392.46967 24565.82775 15100.87873  -197.08093  -780.52317 -1622.82398
  E(xc)   -4579.29351 -4579.83137 -4579.61643     0.45109     0.00354     0.24878
  Local  -41442.63858-41796.83300-21375.62790   393.65984  1594.05825  3370.76513
  n-local   431.09378   436.70840   423.24798    -3.39672    -0.82086    -3.09367
  augment  3756.81277  3755.25038  3756.01130     2.61022    -0.59554     1.26701
  Kinetic 14790.21702 14779.00153 14788.27692    12.73674    -1.26801     5.11113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.10501     0.05057     0.21223    -0.01746    -0.14929    -0.10656
  in kB      -0.07559     0.03640     0.15276    -0.01257    -0.10746    -0.07670
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.83
      direct lattice vectors                 reciprocal lattice vectors
    13.870750814  0.044682424  0.076758693     0.071964531  0.041319562 -0.000629744
    -6.898044841 12.014041847  0.000610841    -0.000265856  0.083083306 -0.000322379
     0.086809062  0.052011695 13.332830732    -0.000414296 -0.000241688  0.075006468

  length of vectors
    13.871035166 13.853527511 13.333214780     0.082985520  0.083084357  0.075008001


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.184E+03 -.185E+03 0.252E+03   -.187E+03 0.187E+03 -.244E+03   0.347E+01 -.190E+01 -.856E+01
   0.175E+02 -.175E+03 -.319E+03   -.706E+01 0.176E+03 0.319E+03   -.104E+02 -.102E+01 0.539E+00
   -.400E+02 -.341E+03 -.359E+03   0.445E+02 0.349E+03 0.361E+03   -.446E+01 -.820E+01 -.207E+01
   -.247E+03 0.230E+02 -.312E+03   0.241E+03 -.319E+02 0.315E+03   0.614E+01 0.896E+01 -.239E+01
   -.373E+03 0.118E+03 -.427E+03   0.362E+03 -.119E+03 0.425E+03   0.113E+02 0.579E+00 0.146E+01
   0.273E+03 -.190E+02 0.234E+03   -.282E+03 0.193E+02 -.237E+03   0.905E+01 -.282E+00 0.283E+01
   0.355E+03 -.286E+03 0.356E+03   -.364E+03 0.287E+03 -.357E+03   0.901E+01 -.534E+00 0.121E+01
   0.193E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.628E+01 -.968E+01 -.337E+01
   -.118E+03 0.552E+03 0.376E+03   0.121E+03 -.546E+03 -.374E+03   -.278E+01 -.596E+01 -.215E+01
   -.179E+03 -.195E+03 -.151E+03   0.173E+03 0.203E+03 0.153E+03   0.584E+01 -.808E+01 -.134E+01
   0.253E+03 0.732E+02 -.236E+03   -.249E+03 -.733E+02 0.239E+03   -.377E+01 0.110E+00 -.264E+01
   -.905E+02 -.289E+03 0.180E+03   0.950E+02 0.285E+03 -.184E+03   -.449E+01 0.395E+01 0.357E+01
   0.357E+03 0.349E+02 -.314E+03   -.356E+03 -.406E+02 0.317E+03   -.111E+01 0.575E+01 -.299E+01
   0.711E+02 -.171E+03 0.200E+03   -.826E+02 0.172E+03 -.204E+03   0.115E+02 -.811E+00 0.406E+01
   -.448E+03 -.270E+03 0.318E+03   0.460E+03 0.268E+03 -.325E+03   -.115E+02 0.209E+01 0.663E+01
   0.145E+03 -.123E+03 0.235E+03   -.155E+03 0.127E+03 -.240E+03   0.105E+02 -.436E+01 0.448E+01
   0.416E+03 -.515E+02 0.342E+03   -.416E+03 0.565E+02 -.344E+03   0.735E+00 -.493E+01 0.208E+01
   0.191E+03 -.846E+02 -.942E+02   -.195E+03 0.791E+02 0.982E+02   0.384E+01 0.547E+01 -.400E+01
   -.963E+02 0.221E+03 -.138E+03   0.956E+02 -.217E+03 0.138E+03   0.657E+00 -.343E+01 0.417E-02
   0.328E+00 -.191E+03 -.255E+03   0.192E+01 0.201E+03 0.260E+03   -.224E+01 -.991E+01 -.586E+01
   0.107E+03 0.182E+03 0.182E+03   -.106E+03 -.182E+03 -.183E+03   -.110E+01 0.344E+00 0.387E+00
   -.221E+03 0.298E+02 0.134E+03   0.220E+03 -.250E+02 -.135E+03   0.100E+01 -.477E+01 0.713E+00
   -.266E+02 -.299E+03 -.332E+03   0.275E+02 0.310E+03 0.338E+03   -.887E+00 -.107E+02 -.586E+01
   -.102E+02 0.125E+03 0.855E+02   0.921E+01 -.118E+03 -.820E+02   0.102E+01 -.653E+01 -.376E+01
   -.101E+03 -.943E+01 -.741E+02   0.993E+02 0.127E+02 0.710E+02   0.167E+01 -.350E+01 0.319E+01
   -.162E+02 -.720E+02 0.739E+02   0.147E+02 0.735E+02 -.726E+02   0.148E+01 -.159E+01 -.144E+01
   0.631E+02 0.222E+03 0.115E+03   -.668E+02 -.221E+03 -.113E+03   0.387E+01 -.956E+00 -.156E+01
   -.343E+02 0.876E+02 0.971E+02   0.360E+02 -.824E+02 -.945E+02   -.175E+01 -.552E+01 -.275E+01
   -.104E+03 0.382E+02 -.110E+03   0.988E+02 -.357E+02 0.107E+03   0.541E+01 -.267E+01 0.326E+01
   -.172E+03 0.500E+02 -.140E+03   0.167E+03 -.460E+02 0.137E+03   0.550E+01 -.422E+01 0.352E+01
   0.906E+02 -.220E+01 0.997E+02   -.903E+02 0.181E+01 -.993E+02   -.283E+00 0.456E+00 -.438E+00
   -.150E+03 -.964E+01 0.462E+02   0.150E+03 0.645E+01 -.439E+02   0.133E+00 0.329E+01 -.245E+01
   0.111E+03 0.975E+02 -.989E+02   -.112E+03 -.996E+02 0.967E+02   0.323E+00 0.223E+01 0.237E+01
   0.561E+02 -.698E+02 -.863E+02   -.566E+02 0.706E+02 0.862E+02   0.524E+00 -.868E+00 0.182E+00
   0.193E+02 0.984E+02 -.586E+02   -.151E+02 -.978E+02 0.572E+02   -.425E+01 -.629E+00 0.153E+01
   -.177E+03 -.162E+03 0.121E+03   0.176E+03 0.158E+03 -.118E+03   0.128E+00 0.514E+01 -.349E+01
   0.142E+03 0.113E+03 -.101E+03   -.140E+03 -.115E+03 0.987E+02   -.260E+01 0.186E+01 0.189E+01
   -.151E+03 0.135E+03 -.300E+03   0.168E+03 -.118E+03 0.327E+03   -.168E+02 -.171E+02 -.269E+02
   0.961E+01 0.205E+03 -.374E+03   -.159E+01 -.200E+03 0.405E+03   -.804E+01 -.473E+01 -.311E+02
   0.112E+03 -.198E+03 -.285E+03   -.122E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.917E+01
   -.143E+03 0.267E+01 0.308E+03   0.141E+03 0.245E+02 -.333E+03   0.207E+01 -.273E+02 0.248E+02
   0.207E+03 -.217E+03 0.346E+03   -.216E+03 0.236E+03 -.362E+03   0.900E+01 -.187E+02 0.156E+02
   0.960E+02 -.190E+03 -.426E+03   -.109E+03 0.206E+03 0.440E+03   0.130E+02 -.156E+02 -.133E+02
   -.170E+03 -.120E+02 0.296E+03   0.167E+03 0.386E+02 -.319E+03   0.309E+01 -.266E+02 0.235E+02
   -.853E+02 -.204E+03 -.192E+03   0.620E+02 0.219E+03 0.206E+03   0.234E+02 -.157E+02 -.137E+02
   0.143E+03 -.136E+03 0.181E+03   -.168E+03 0.127E+03 -.189E+03   0.252E+02 0.945E+01 0.812E+01
   -.119E+03 -.481E+02 0.503E+03   0.116E+03 0.633E+02 -.520E+03   0.289E+01 -.153E+02 0.166E+02
   0.206E+02 0.158E+03 -.370E+03   -.120E+02 -.148E+03 0.398E+03   -.855E+01 -.106E+02 -.288E+02
   0.235E+02 0.110E+03 0.407E+03   -.254E+02 -.886E+02 -.433E+03   0.184E+01 -.213E+02 0.259E+02
   0.443E+02 0.123E+03 -.314E+03   -.645E+02 -.108E+03 0.340E+03   0.203E+02 -.156E+02 -.252E+02
   -.151E+03 0.123E+03 0.301E+03   0.138E+03 -.124E+03 -.330E+03   0.129E+02 0.151E+01 0.293E+02
   -.546E+01 0.788E+02 -.371E+03   -.140E+02 -.614E+02 0.396E+03   0.195E+02 -.174E+02 -.257E+02
   0.737E+02 0.167E+03 0.327E+03   -.539E+02 -.172E+03 -.354E+03   -.198E+02 0.521E+01 0.273E+02
   0.190E+03 0.426E+02 -.268E+03   -.189E+03 -.642E+02 0.288E+03   -.969E+00 0.217E+02 -.199E+02
   -.162E+03 -.751E+02 0.408E+03   0.147E+03 0.739E+02 -.438E+03   0.142E+02 0.111E+01 0.300E+02
   -.249E+03 -.399E+03 0.118E+03   0.258E+03 0.419E+03 -.125E+03   -.907E+01 -.192E+02 0.665E+01
   0.623E+02 -.392E+03 0.459E+02   -.487E+02 0.411E+03 -.685E+02   -.137E+02 -.187E+02 0.228E+02
   0.342E+03 0.280E+02 -.947E+02   -.369E+03 -.790E+01 0.976E+02   0.270E+02 -.202E+02 -.297E+01
   -.218E+03 0.287E+03 0.174E+01   0.239E+03 -.319E+03 -.624E+01   -.206E+02 0.325E+02 0.452E+01
   -.120E+03 -.495E+03 0.832E+01   0.123E+03 0.521E+03 -.110E+02   -.312E+01 -.252E+02 0.272E+01
   0.487E+03 -.131E+03 -.996E+02   -.511E+03 0.143E+03 0.105E+03   0.234E+02 -.128E+02 -.582E+01
   -.196E+03 0.242E+03 0.128E+02   0.216E+03 -.273E+03 -.172E+02   -.204E+02 0.312E+02 0.441E+01
   0.471E+03 -.184E+03 0.140E+02   -.495E+03 0.194E+03 -.111E+02   0.239E+02 -.105E+02 -.283E+01
   -.158E+03 0.383E+03 -.217E+02   0.158E+03 -.418E+03 0.156E+02   0.781E+00 0.354E+02 0.612E+01
   0.210E+03 -.402E+03 -.199E+02   -.221E+03 0.420E+03 0.203E+02   0.104E+02 -.187E+02 -.352E+00
   -.440E+03 0.652E+02 -.153E+03   0.464E+03 -.717E+02 0.163E+03   -.238E+02 0.649E+01 -.104E+02
   0.301E+03 -.247E+03 0.380E+02   -.298E+03 0.278E+03 -.280E+02   -.260E+01 -.316E+02 -.100E+02
   0.199E+03 -.380E+03 -.227E+02   -.210E+03 0.399E+03 0.236E+02   0.116E+02 -.190E+02 -.897E+00
   -.338E+03 -.130E+03 -.666E+02   0.370E+03 0.137E+03 0.845E+02   -.326E+02 -.748E+01 -.180E+02
   -.430E+03 0.104E+03 -.216E+03   0.460E+03 -.906E+02 0.223E+03   -.302E+02 -.129E+02 -.753E+01
   0.193E+03 0.398E+03 0.177E+03   -.221E+03 -.417E+03 -.186E+03   0.286E+02 0.191E+02 0.875E+01
   0.210E+03 0.292E+03 0.113E+03   -.243E+03 -.303E+03 -.118E+03   0.325E+02 0.111E+02 0.450E+01
   0.418E+02 0.423E+03 0.191E+03   -.658E+02 -.443E+03 -.198E+03   0.241E+02 0.201E+02 0.630E+01
   -.569E+02 -.934E+02 -.353E+03   0.355E+02 0.970E+02 0.379E+03   0.215E+02 -.356E+01 -.269E+02
   -.103E+03 -.115E+03 -.494E+03   0.114E+03 0.119E+03 0.520E+03   -.110E+02 -.413E+01 -.263E+02
   0.197E+03 0.598E+02 -.351E+03   -.196E+03 -.828E+02 0.378E+03   -.112E+01 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.137E+02 0.197E+02 0.163E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.119E+03 -.326E+03   -.200E+02 0.124E+02 0.262E+02
   0.248E+03 0.856E+02 -.369E+03   -.247E+03 -.109E+03 0.396E+03   -.789E+00 0.239E+02 -.274E+02
   0.585E+02 0.143E+03 0.282E+03   -.369E+02 -.154E+03 -.301E+03   -.217E+02 0.106E+02 0.187E+02
   0.117E+03 0.219E+02 -.307E+03   -.115E+03 -.441E+02 0.333E+03   -.212E+01 0.222E+02 -.259E+02
   -.120E+03 -.549E+01 0.296E+03   0.115E+03 0.288E+02 -.318E+03   0.537E+01 -.233E+02 0.224E+02
   -.245E+03 -.233E+03 0.406E+03   0.266E+03 0.220E+03 -.434E+03   -.206E+02 0.133E+02 0.281E+02
   -.114E+03 -.108E+03 -.539E+03   0.124E+03 0.105E+03 0.564E+03   -.939E+01 0.302E+01 -.246E+02
   0.169E+03 0.424E+03 0.361E+03   -.159E+03 -.442E+03 -.382E+03   -.100E+02 0.184E+02 0.204E+02
   0.126E+03 0.691E+02 0.489E+03   -.129E+03 -.783E+02 -.515E+03   0.355E+01 0.918E+01 0.258E+02
   -.245E+03 -.412E+02 -.347E+03   0.251E+03 0.220E+02 0.371E+03   -.610E+01 0.193E+02 -.242E+02
   0.248E+03 -.246E+02 0.565E+03   -.253E+03 0.175E+02 -.591E+03   0.518E+01 0.707E+01 0.257E+02
   0.481E+02 -.872E+02 0.365E+03   -.627E+02 0.725E+02 -.392E+03   0.146E+02 0.148E+02 0.275E+02
   -.944E+02 0.121E+03 -.247E+03   0.114E+03 -.106E+03 0.263E+03   -.194E+02 -.154E+02 -.162E+02
   -.362E+03 0.781E+01 -.381E+03   0.372E+03 -.268E+02 0.404E+03   -.959E+01 0.190E+02 -.232E+02
   0.126E+02 -.350E+02 0.797E+02   -.739E+01 0.257E+02 -.566E+02   -.523E+01 0.931E+01 -.231E+02
   0.312E+02 -.153E+02 -.547E+01   -.256E+02 0.672E+01 0.238E+01   -.556E+01 0.860E+01 0.309E+01
   0.192E+03 0.236E+03 0.252E+02   -.207E+03 -.246E+03 0.815E+00   0.149E+02 0.981E+01 -.260E+02
   -.239E+03 -.728E+02 -.866E+02   0.247E+03 0.771E+02 0.596E+02   -.841E+01 -.433E+01 0.271E+02
   0.246E+03 0.291E+03 0.427E+02   -.253E+03 -.295E+03 -.168E+02   0.775E+01 0.432E+01 -.259E+02
   0.146E+03 0.172E+03 0.822E+02   -.158E+03 -.181E+03 -.582E+02   0.123E+02 0.933E+01 -.240E+02
   -.253E+03 -.250E+02 0.689E+02   0.275E+03 0.276E+02 -.491E+02   -.219E+02 -.254E+01 -.198E+02
   -.384E+03 -.613E+02 -.868E+02   0.393E+03 0.643E+02 0.592E+02   -.889E+01 -.301E+01 0.277E+02
   0.901E+02 -.172E+03 -.288E+02   -.859E+02 0.164E+03 0.300E+02   -.416E+01 0.721E+01 -.115E+01
   0.136E+03 0.482E+02 -.730E+02   -.127E+03 -.492E+02 0.465E+02   -.829E+01 0.100E+01 0.266E+02
   -.206E+03 0.263E+03 -.421E+02   0.221E+03 -.275E+03 0.436E+02   -.149E+02 0.122E+02 -.144E+01
   0.323E+03 0.433E+02 -.704E+02   -.323E+03 -.443E+02 0.449E+02   0.136E+00 0.919E+00 0.255E+02
   0.908E+02 0.207E+02 -.296E+02   -.884E+02 -.208E+02 0.444E+01   -.245E+01 0.561E-01 0.252E+02
   -.144E+03 0.250E+03 -.374E+02   0.153E+03 -.273E+03 0.165E+02   -.875E+01 0.232E+02 0.210E+02
   -.291E+03 0.396E+03 -.414E+02   0.303E+03 -.411E+03 0.421E+02   -.121E+02 0.156E+02 -.806E+00
   -.135E+03 -.119E+03 0.185E+02   0.134E+03 0.116E+03 0.834E+01   0.821E+00 0.318E+01 -.269E+02
   -.566E+02 -.128E+03 -.758E+02   0.565E+02 0.132E+03 0.536E+02   0.994E-01 -.365E+01 0.222E+02
   -.177E+03 -.268E+03 0.217E+02   0.177E+03 0.267E+03 0.724E+01   -.340E+00 0.101E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.402E+01 0.209E+02 0.938E+01   0.824E-12 -.114E-12 -.645E-12   0.402E+01 -.208E+02 -.897E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17442      3.87413      3.55515         0.093460     -0.056677      0.082866
     -1.49964     10.52411     10.48449        -0.017790      0.004634      0.008799
      5.39414      6.67505      6.09452         0.001776     -0.020308      0.005678
      1.76424      5.48819     10.40887         0.038186      0.031985      0.004741
      8.54976      1.56536      6.11211        -0.018547      0.027043      0.037607
     -1.41911     10.74793      7.31470         0.028658      0.038677      0.025827
      5.38966      6.65980      2.90474         0.006647      0.008793     -0.040323
      1.55062      5.49722      7.29343         0.005002      0.009397     -0.014647
      8.49547      1.41400      2.99967        -0.007739     -0.002467     -0.009693
     -1.41307      2.69382      1.56440        -0.070691     -0.008105      0.014974
     -1.41250      5.43095     10.49609        -0.004245     -0.013413      0.025280
      3.00765      8.22777      7.18490        -0.008718     -0.001675     -0.004665
      5.41155      1.55875      6.23562        -0.001491      0.005979     -0.002397
     10.86658      0.21698     11.78369         0.024590      0.015014     -0.027538
     10.02920      4.19827      2.80226         0.000258     -0.011517     -0.008282
     -2.89756      8.12314      7.15589         0.011677      0.003697     -0.004361
      4.07688      3.94501      2.81159        -0.009718      0.002189     -0.011396
      5.29238      9.42218      1.65922        -0.001798     -0.029140     -0.029636
     -3.67159     11.94082      1.52507        -0.039725      0.023232      0.019788
      1.49330     10.83120     10.66169         0.003556      0.003111      0.004194
      8.51987      9.31807     11.84885        -0.007229      0.005505     -0.027709
      1.72259      2.77447     11.74885         0.000910      0.038472     -0.049684
      8.42840      6.73023      6.25121        -0.004695      0.006685     -0.015619
     -1.50152      5.34683      7.31842         0.000571      0.020300     -0.021921
      8.47125      9.33903      1.61326        -0.029848     -0.019284      0.004877
     -3.76374     12.02662     11.71836         0.001902     -0.023313     -0.015705
      5.46874      1.19794      3.00490        -0.000807      0.003982     -0.019821
      5.39374      9.47098     11.78522         0.032269     -0.020611     -0.076402
      3.13363      8.19377     10.42827         0.020867     -0.006261      0.043758
     10.12897      4.12577      6.04993         0.013673      0.025115     -0.054796
     -1.28237      2.65754     11.68550        -0.019946      0.039974     -0.036582
      1.58627     10.91834      7.39265         0.049872     -0.058515     -0.010126
     -3.01422      7.97618     10.40441        -0.016123      0.027808      0.028292
      1.61145      2.56995      1.65416         0.026727      0.017516      0.029842
     10.86400      0.14662      1.70441         0.060970      0.040506      0.012429
      8.39057      6.76119      2.98148         0.004368      0.024849     -0.156423
      3.79939      4.11724      6.03703        -0.003434      0.022474      0.015287
     11.68079      1.27477      2.30464        -0.015304     -0.032666     -0.018072
     -2.24050      9.16769     11.06406         0.010644     -0.007669     -0.001253
      0.23691      5.85963     10.67716        -0.051720      0.020575      0.013404
     -1.91896      6.65762      6.72104         0.016479     -0.047781     -0.000257
      1.82974      6.98696      6.84005        -0.001156     -0.004822     -0.002223
      7.08040      1.96903      6.51155         0.017354     -0.009870      0.006641
      4.92590     10.80375     11.26551         0.001087      0.011250     -0.014081
      7.03110      9.69632      1.91264         0.003489      0.003763     -0.008219
     -4.81816     10.92565     11.57085         0.012904     -0.004690     -0.003617
      8.79433      2.93285      2.55959        -0.016059     -0.009683      0.031241
      4.55203      5.32024      6.62693         0.005424     -0.003307     -0.000191
      5.00836      2.50370      2.35587        -0.011262      0.000048      0.001947
      2.26342      9.24818     11.05215        -0.006340     -0.006500      0.019546
      0.17565     10.85198      6.77719        -0.038623      0.008146     -0.011930
      9.27848      5.18966      6.67238         0.002689     -0.004251     -0.002836
      0.11963      2.59294     11.07072         0.037509     -0.006528     -0.024612
      2.18932      1.20099      2.05236        -0.015063     -0.011533      0.036723
      6.99149      6.72996      2.34977         0.027776     -0.030809      0.031026
     11.50165      4.06192      2.02817        -0.016646     -0.010758     -0.020343
     -2.56538     11.73657     10.78764        -0.017121      0.004785     -0.002922
     -1.91312      4.01368     11.35763         0.014702     -0.039461     -0.002206
     -2.26254      4.16086      6.57263         0.006255      0.003719     -0.000018
      4.51505      7.94225      6.45822         0.002398      0.031104      0.014733
      4.85203      0.16506      7.05198         0.013673     -0.027176      0.016673
      4.60147      8.31066     11.03492        -0.003347      0.004742     -0.012230
      4.74759      8.04288      2.47241        -0.012166     -0.031470      0.016919
     -2.16816     12.02578      2.39566         0.018475      0.034591      0.024417
     -4.49482      7.97011      6.67630        -0.004153     -0.008674     -0.002959
      2.36758      4.25518     11.19719         0.007852      0.011399      0.006060
      2.46296      3.68735      2.23526        -0.033547     -0.003318     -0.033831
      9.28590      0.10196     11.25470        -0.003821      0.007395      0.006636
      8.97044      8.19077      2.57770         0.016642      0.026351      0.003290
      9.09367      0.28233      6.99430         0.008931      0.006657     -0.020623
      2.30146      4.33190      6.40137         0.015759     -0.005864      0.019111
     -4.48657      8.16713     10.76258         0.023633     -0.017397     -0.012028
      9.37494      0.32494      2.15356        -0.023461      0.009168      0.007950
      0.20648      2.68215      2.21417         0.000301      0.024557      0.007148
     -0.13236     10.73374     11.22256         0.005720     -0.005804      0.013008
     -2.49076      6.70040     11.03067        -0.011228     -0.009132      0.020080
     -0.02296      5.04807      7.01325        -0.014250     -0.001774     -0.010398
      2.43712      9.83527      6.76476        -0.031575      0.045874      0.014579
      4.30247      2.84947      6.68415         0.007071     -0.014335      0.006899
      6.83947      9.20205     11.42508         0.003580      0.002598      0.000699
      4.43593     10.81879      2.24054        -0.035275      0.005265      0.026310
      2.59515      1.34032     11.25880        -0.032140      0.039686     -0.043336
      9.28564      5.74049      2.33041        -0.019092     -0.013287      0.021648
      6.81264      6.61090      6.78702        -0.008652      0.000360     -0.024811
      6.96463      0.96371      2.63102         0.033536     -0.011366     -0.033671
     -2.06132      9.50537      6.58447        -0.019789     -0.032593     -0.029625
      2.70891      6.79002     10.86165        -0.023437     -0.013763      0.004805
      4.74404      5.39100      2.20106         0.000602     -0.008522      0.016111
     11.73515      1.59384     11.16598        -0.023751     -0.000550     -0.034391
     -4.46401     10.42745      1.85794         0.031583      0.060309     -0.018370
      9.66749      2.72477      6.50325         0.005081     -0.029766     -0.003413
     -1.17405      2.47164     13.18755         0.018535     -0.018277      0.024307
     -1.33737     10.43561      8.90435        -0.000448      0.003770     -0.015399
     -1.78668      5.17073      8.78330         0.004062      0.003589      0.008548
      3.25776      8.29305      8.93838        -0.019898     -0.012738     -0.040810
      5.29122      1.22826      4.50142         0.001169     -0.009341      0.045582
      5.13680      9.28925     13.26229         0.005413      0.008202      0.111539
     -3.24768     12.06585     13.15166        -0.033227      0.021962      0.026675
     10.27146      4.21097      4.56233         0.002744     -0.000160      0.057181
      5.48758      6.50503      4.49316         0.014750      0.000418      0.033330
     -2.78340      8.00221      8.92219         0.022817      0.000757     -0.045138
      1.97156      5.24911      8.81400         0.001732      0.019531      0.011379
      3.89231      4.04290      4.54149        -0.010532     -0.004060     -0.015373
     10.90586      0.15005      0.19801         0.001295     -0.009883     -0.021335
      8.63999      8.81864      0.19506        -0.007541      0.006304     -0.005508
      8.78233      1.16071      4.56619        -0.011031     -0.002203     -0.031612
      1.52990     10.81357      8.88776        -0.001489     -0.004529      0.019997
      1.61037      2.67834      0.13992        -0.004482     -0.050027     -0.040843
      8.40137      6.71892      4.46726        -0.009435     -0.026188      0.155829
 -----------------------------------------------------------------------------------
    total drift:                                0.000351      0.026011      0.403506


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40614910 eV

  energy  without entropy=    -1006.40614910  energy(sigma->0) =    -1006.40614910
 
 d Force = 0.6829605E-03[-0.319E-04, 0.140E-02]  d Energy = 0.7391843E-03-0.562E-04
 d Force =-0.1776464E+01[-0.178E+01,-0.177E+01]  d Ewald  =-0.2517331E+01 0.741E+00


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


    POTLOK:  cpu time      2.4343: real time      2.4405


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


 stress matrix after NEB project (eV)
     -0.10501     -0.01773     -0.10656
     -0.01746      0.05057     -0.14801
     -0.10583     -0.14929      0.21223
  FORCES: max atom, RMS     0.158445    0.046045
  FORCE total and by dimension    0.480727    0.156423
  Stress total and by dimension    0.354953    0.212228


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      43003.44 KBytes
  max/ min on nodes  :       1482.16        919.08

    ORTHCH:  cpu time      0.1908: real time      0.1915
    POTLOK:  cpu time      2.3254: real time      2.3314
    EDDIAG:  cpu time      0.4771: real time      0.4783
     LOOP+:  cpu time    187.8963: real time    188.4229


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.7207: real time      2.7282
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7299: real time      2.7374

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.2835337E-02  (-0.1529479E+00)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727320 magnetization       0.0278281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.47007896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34772855
  PAW double counting   =     84728.77630627   -92162.22467705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.84122808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40331366 eV

  energy without entropy =    -1006.40331366  energy(sigma->0) =    -1006.40331366


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




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


    TRIAL :  cpu time      2.9580: real time      2.9658
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9592: real time      2.9672

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.4782540E-02  (-0.4782540E-02)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727320 magnetization       0.0278281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.47007896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34772855
  PAW double counting   =     84728.77630627   -92162.22467705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.84601062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40809620 eV

  energy without entropy =    -1006.40809620  energy(sigma->0) =    -1006.40809620


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




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


    TRIAL :  cpu time      3.1437: real time      3.1522
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1450: real time      3.1538

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.3431111E-03  (-0.3431109E-03)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727320 magnetization       0.0278281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.47007896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34772855
  PAW double counting   =     84728.77630627   -92162.22467705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.84635373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40843932 eV

  energy without entropy =    -1006.40843932  energy(sigma->0) =    -1006.40843932


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




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


    TRIAL :  cpu time      2.9562: real time      2.9643
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9577: real time      2.9659

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.2261702E-04  (-0.2261663E-04)
 number of electron     771.0000142 magnetization       1.0000000
 augmentation part      164.1727320 magnetization       0.0278281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.47007896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34772855
  PAW double counting   =     84728.77630627   -92162.22467705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.84637635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40846193 eV

  energy without entropy =    -1006.40846193  energy(sigma->0) =    -1006.40846193


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




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


    TRIAL :  cpu time      3.2427: real time      3.2514
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1415: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      3.3852: real time      3.3950

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.4781774E-05  (-0.4782365E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1706661 magnetization       0.0284269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.47007896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34772855
  PAW double counting   =     84728.77630627   -92162.22467705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.84638113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40846671 eV

  energy without entropy =    -1006.40846671  energy(sigma->0) =    -1006.40846671


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




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


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.7724: real time      1.7770
    TRIAL :  cpu time      1.7729: real time      1.7780
    CORREC:  cpu time      3.0343: real time      3.0425
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.1823: real time      7.2018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3721979E-03  (-0.5487709E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1720579 magnetization       0.0285278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.49101101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32871885
  PAW double counting   =     84723.65353672   -92157.03166281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.87631187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40809452 eV

  energy without entropy =    -1006.40809452  energy(sigma->0) =    -1006.40809452


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




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


    POTLOK:  cpu time      0.4078: real time      0.4088
    SETDIJ:  cpu time      1.8084: real time      1.8131
    TRIAL :  cpu time      1.8975: real time      1.9029
    CORREC:  cpu time      3.3125: real time      3.3214
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5653: real time      7.5860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5471696E-04  (-0.2748742E-03)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1717603 magnetization       0.0288660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.70831439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33846972
  PAW double counting   =     84723.92210269   -92157.42357708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.54546578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40814923 eV

  energy without entropy =    -1006.40814923  energy(sigma->0) =    -1006.40814923


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




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


    POTLOK:  cpu time      0.4393: real time      0.4406
    SETDIJ:  cpu time      1.8067: real time      1.8114
    TRIAL :  cpu time      1.7367: real time      1.7414
    CORREC:  cpu time      3.0686: real time      3.0769
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1890: real time      7.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2655926E-03  (-0.9852697E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1728162 magnetization       0.0286628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.36156403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33490610
  PAW double counting   =     84723.61851090   -92157.00508003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.00382337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40841483 eV

  energy without entropy =    -1006.40841483  energy(sigma->0) =    -1006.40841483


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




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


    POTLOK:  cpu time      0.4051: real time      0.4061
    SETDIJ:  cpu time      1.8160: real time      1.8208
    TRIAL :  cpu time      1.7148: real time      1.7198
    CORREC:  cpu time      3.1275: real time      3.1360
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.2064: real time      7.2262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9065193E-04  (-0.3387526E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1723073 magnetization       0.0284299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.49780840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34370553
  PAW double counting   =     84723.83569216   -92157.30949070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.78923968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40850548 eV

  energy without entropy =    -1006.40850548  energy(sigma->0) =    -1006.40850548


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




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


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8361: real time      1.8409
    TRIAL :  cpu time      1.7721: real time      1.7772
    CORREC:  cpu time      3.0627: real time      3.0709
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2730: real time      7.2931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3294452E-04  (-0.4991665E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1713469 magnetization       0.0281007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.42667510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34184313
  PAW double counting   =     84723.79397201   -92157.22834703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.89796704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40853842 eV

  energy without entropy =    -1006.40853842  energy(sigma->0) =    -1006.40853842


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




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


    POTLOK:  cpu time      0.4325: real time      0.4338
    SETDIJ:  cpu time      1.8627: real time      1.8674
    TRIAL :  cpu time      1.8455: real time      1.8509
    CORREC:  cpu time      3.2139: real time      3.2228
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4975: real time      7.5181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5025769E-04  (-0.2647327E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1715647 magnetization       0.0282277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.38495117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34100827
  PAW double counting   =     84723.89871048   -92157.28980566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.98218621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40858868 eV

  energy without entropy =    -1006.40858868  energy(sigma->0) =    -1006.40858868


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




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


    POTLOK:  cpu time      0.4067: real time      0.4076
    SETDIJ:  cpu time      1.8071: real time      1.8119
    TRIAL :  cpu time      1.9492: real time      1.9547
    CORREC:  cpu time      3.0857: real time      3.0939
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3872: real time      7.4075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2541460E-04  (-0.2044213E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1714316 magnetization       0.0285600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.45886526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34395006
  PAW double counting   =     84724.07979980   -92157.50669676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.87543754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40861409 eV

  energy without entropy =    -1006.40861409  energy(sigma->0) =    -1006.40861409


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




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


    POTLOK:  cpu time      0.4095: real time      0.4105
    SETDIJ:  cpu time      1.8259: real time      1.8306
    TRIAL :  cpu time      1.7026: real time      1.7076
    CORREC:  cpu time      3.1446: real time      3.1531
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.2274: real time      7.2474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2075564E-04  (-0.2542287E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719945 magnetization       0.0288094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40083967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34130098
  PAW double counting   =     84724.09885782   -92157.50721379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.94937580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40863485 eV

  energy without entropy =    -1006.40863485  energy(sigma->0) =    -1006.40863485


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




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


    POTLOK:  cpu time      0.4630: real time      0.4644
    SETDIJ:  cpu time      1.8868: real time      1.8917
    TRIAL :  cpu time      1.7119: real time      1.7165
    CORREC:  cpu time      3.1708: real time      3.1796
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.3715: real time      7.3917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045494E-04  (-0.8408382E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1723279 magnetization       0.0287690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.38814075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33960242
  PAW double counting   =     84724.21238228   -92157.64852526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.93260961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40865530 eV

  energy without entropy =    -1006.40865530  energy(sigma->0) =    -1006.40865530


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




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


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.8396: real time      1.8445
    TRIAL :  cpu time      1.8791: real time      1.8845
    CORREC:  cpu time      3.1850: real time      3.1935
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.4822: real time      7.5026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9721320E-05  (-0.4871236E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1723246 magnetization       0.0286294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39799354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33933039
  PAW double counting   =     84724.29124220   -92157.74842654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.90145315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40866503 eV

  energy without entropy =    -1006.40866503  energy(sigma->0) =    -1006.40866503


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      1.8121: real time      1.8167
    TRIAL :  cpu time      1.7962: real time      1.8014
    CORREC:  cpu time      3.1050: real time      3.1134
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2594: real time      7.2794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3229812E-05  (-0.3287101E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1721896 magnetization       0.0284585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39923681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33923898
  PAW double counting   =     84724.30934423   -92157.76766576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.89898450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40866826 eV

  energy without entropy =    -1006.40866826  energy(sigma->0) =    -1006.40866826


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




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


    POTLOK:  cpu time      0.4076: real time      0.4088
    SETDIJ:  cpu time      1.8053: real time      1.8100
    TRIAL :  cpu time      1.7069: real time      1.7116
    CORREC:  cpu time      3.0619: real time      3.0702
    CHARGE:  cpu time      0.1657: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.1481: real time      7.1683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583190E-05  (-0.3031121E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1720123 magnetization       0.0283037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39517076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33908921
  PAW double counting   =     84724.30804218   -92157.75943966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.90982641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40866984 eV

  energy without entropy =    -1006.40866984  energy(sigma->0) =    -1006.40866984


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.8262: real time      1.8310
    TRIAL :  cpu time      1.7097: real time      1.7147
    CORREC:  cpu time      3.0756: real time      3.0839
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2088: real time      7.2286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8954230E-06  (-0.3794751E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719277 magnetization       0.0283428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39155460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33901826
  PAW double counting   =     84724.30113566   -92157.74341903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92248664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40867073 eV

  energy without entropy =    -1006.40867073  energy(sigma->0) =    -1006.40867073


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4155
    SETDIJ:  cpu time      1.8448: real time      1.8497
    TRIAL :  cpu time      1.7955: real time      1.8007
    CORREC:  cpu time      3.3583: real time      3.3672
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.5632: real time      7.5835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3929075E-05  (-0.3339662E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1717807 magnetization       0.0283862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39938549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33943189
  PAW double counting   =     84724.29798452   -92157.73748623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91785495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40867466 eV

  energy without entropy =    -1006.40867466  energy(sigma->0) =    -1006.40867466


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4569
    SETDIJ:  cpu time      1.8173: real time      1.8221
    TRIAL :  cpu time      1.9009: real time      1.9064
    CORREC:  cpu time      3.1336: real time      3.1421
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4464: real time      7.4669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3716821E-05  (-0.2039134E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718250 magnetization       0.0283651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39960703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33960244
  PAW double counting   =     84724.27824668   -92157.70966871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92588736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40867838 eV

  energy without entropy =    -1006.40867838  energy(sigma->0) =    -1006.40867838


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4086
    SETDIJ:  cpu time      1.8277: real time      1.8324
    TRIAL :  cpu time      1.6941: real time      1.6990
    CORREC:  cpu time      2.5829: real time      2.5894
    CHARGE:  cpu time      0.1391: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.6524: real time      6.6707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313260E-05  ( 0.4351164E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1717958 magnetization       0.0283670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40611636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33993847
  PAW double counting   =     84724.27222385   -92157.70698897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91637330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868069 eV

  energy without entropy =    -1006.40868069  energy(sigma->0) =    -1006.40868069


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4327
    SETDIJ:  cpu time      1.8138: real time      1.8185
    TRIAL :  cpu time      1.7937: real time      1.7987
    CORREC:  cpu time      2.5968: real time      2.6034
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      6.7961: real time      6.8141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2884932E-05  ( 0.1542106E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718481 magnetization       0.0283763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39858626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33971818
  PAW double counting   =     84724.25083123   -92157.68166173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92762061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868358 eV

  energy without entropy =    -1006.40868358  energy(sigma->0) =    -1006.40868358


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4077: real time      0.4089
    SETDIJ:  cpu time      1.8333: real time      1.8381
    TRIAL :  cpu time      1.8038: real time      1.8086
    CORREC:  cpu time      2.7080: real time      2.7159
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      6.9007: real time      6.9199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1558292E-05  ( 0.3754111E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718047 magnetization       0.0283821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40721947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34007028
  PAW double counting   =     84724.25640148   -92157.69164794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91492510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868514 eV

  energy without entropy =    -1006.40868514  energy(sigma->0) =    -1006.40868514


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.8691: real time      1.8736
    TRIAL :  cpu time      1.8079: real time      1.8125
    CORREC:  cpu time      2.6270: real time      2.6333
    CHARGE:  cpu time      0.1407: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      6.9072: real time      6.9241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242108E-05  ( 0.2236898E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718695 magnetization       0.0283793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39774720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33972302
  PAW double counting   =     84724.24148860   -92157.67197286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92881354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868638 eV

  energy without entropy =    -1006.40868638  energy(sigma->0) =    -1006.40868638


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8703: real time      1.8747
    TRIAL :  cpu time      1.6958: real time      1.7001
    CORREC:  cpu time      2.5785: real time      2.5846
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7178: real time      6.7344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7539929E-06  ( 0.2271273E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718184 magnetization       0.0283836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40885617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34016830
  PAW double counting   =     84724.25132096   -92157.68759389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91236194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868713 eV

  energy without entropy =    -1006.40868713  energy(sigma->0) =    -1006.40868713


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4063: real time      0.4072
    SETDIJ:  cpu time      1.8249: real time      1.8292
    TRIAL :  cpu time      1.7131: real time      1.7174
    CORREC:  cpu time      2.6970: real time      2.7034
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7794: real time      6.7962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019653E-05  ( 0.1007378E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718752 magnetization       0.0283814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.39804540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33976719
  PAW double counting   =     84724.23599595   -92157.66687057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92817093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868815 eV

  energy without entropy =    -1006.40868815  energy(sigma->0) =    -1006.40868815


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4149
    SETDIJ:  cpu time      1.8203: real time      1.8246
    TRIAL :  cpu time      1.6955: real time      1.6998
    CORREC:  cpu time      2.6211: real time      2.6273
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      6.7127: real time      6.7292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5974871E-06  ( 0.1470984E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718407 magnetization       0.0283838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40781064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34015696
  PAW double counting   =     84724.24521436   -92157.68118576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91369928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868875 eV

  energy without entropy =    -1006.40868875  energy(sigma->0) =    -1006.40868875


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.8498: real time      1.8542
    TRIAL :  cpu time      1.8117: real time      1.8163
    CORREC:  cpu time      2.7296: real time      2.7361
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.0000: real time      7.0172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8068018E-06  ( 0.2718135E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718750 magnetization       0.0283831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40026578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33987953
  PAW double counting   =     84724.23456899   -92157.66683005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92467786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40868956 eV

  energy without entropy =    -1006.40868956  energy(sigma->0) =    -1006.40868956


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4187: real time      0.4197
    SETDIJ:  cpu time      1.8318: real time      1.8362
    TRIAL :  cpu time      1.7449: real time      1.7493
    CORREC:  cpu time      2.5824: real time      2.5885
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7161: real time      6.7327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5426991E-06  ( 0.1129725E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718577 magnetization       0.0283839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40588059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34010691
  PAW double counting   =     84724.23961673   -92157.67486443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91630433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869010 eV

  energy without entropy =    -1006.40869010  energy(sigma->0) =    -1006.40869010


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4182
    SETDIJ:  cpu time      1.8660: real time      1.8714
    TRIAL :  cpu time      1.7189: real time      1.7232
    CORREC:  cpu time      2.6058: real time      2.6120
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      6.7657: real time      6.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6423506E-06  ( 0.1716469E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718804 magnetization       0.0283840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40171441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33995706
  PAW double counting   =     84724.23353763   -92157.66680651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92230013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869074 eV

  energy without entropy =    -1006.40869074  energy(sigma->0) =    -1006.40869074


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4481
    SETDIJ:  cpu time      1.8121: real time      1.8163
    TRIAL :  cpu time      1.7001: real time      1.7044
    CORREC:  cpu time      2.6049: real time      2.6110
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7023: real time      6.7189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4905160E-06  ( 0.9801561E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718656 magnetization       0.0283843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40523560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34010148
  PAW double counting   =     84724.23665801   -92157.67187047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91698028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869123 eV

  energy without entropy =    -1006.40869123  energy(sigma->0) =    -1006.40869123


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4071: real time      0.4081
    SETDIJ:  cpu time      1.8602: real time      1.8646
    TRIAL :  cpu time      1.8147: real time      1.8193
    CORREC:  cpu time      2.7458: real time      2.7522
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      6.9739: real time      6.9910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5567126E-06  ( 0.1721871E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718897 magnetization       0.0283847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40165613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33997179
  PAW double counting   =     84724.23171822   -92157.66525802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92210326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869179 eV

  energy without entropy =    -1006.40869179  energy(sigma->0) =    -1006.40869179


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4838
    SETDIJ:  cpu time      1.8213: real time      1.8256
    TRIAL :  cpu time      1.8097: real time      1.8143
    CORREC:  cpu time      2.6973: real time      2.7037
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.9499: real time      6.9667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4137837E-06  ( 0.8463152E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718688 magnetization       0.0283846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40554023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34012814
  PAW double counting   =     84724.23566209   -92157.67133723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91624058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869220 eV

  energy without entropy =    -1006.40869220  energy(sigma->0) =    -1006.40869220


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4083
    SETDIJ:  cpu time      1.8342: real time      1.8386
    TRIAL :  cpu time      1.7406: real time      1.7450
    CORREC:  cpu time      2.5882: real time      2.5943
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.7082: real time      6.7248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4949979E-06  ( 0.2411254E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718985 magnetization       0.0283852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40092603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33995712
  PAW double counting   =     84724.22984929   -92157.66331424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92289445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869270 eV

  energy without entropy =    -1006.40869270  energy(sigma->0) =    -1006.40869270


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4076: real time      0.4086
    SETDIJ:  cpu time      1.8138: real time      1.8181
    TRIAL :  cpu time      1.8026: real time      1.8083
    CORREC:  cpu time      2.6336: real time      2.6406
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.7956: real time      6.8142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305177E-06  ( 0.7678000E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718726 magnetization       0.0283848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40598805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34015691
  PAW double counting   =     84724.23538372   -92157.67156881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91531241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869303 eV

  energy without entropy =    -1006.40869303  energy(sigma->0) =    -1006.40869303


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4173: real time      0.4186
    SETDIJ:  cpu time      1.8208: real time      1.8255
    TRIAL :  cpu time      1.7922: real time      1.7972
    CORREC:  cpu time      2.6765: real time      2.6836
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      6.8711: real time      6.8898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4478788E-06  ( 0.3252155E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719032 magnetization       0.0283856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40049292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33995024
  PAW double counting   =     84724.22873924   -92157.66224986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92327578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869348 eV

  energy without entropy =    -1006.40869348  energy(sigma->0) =    -1006.40869348


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4833: real time      0.4847
    SETDIJ:  cpu time      2.0079: real time      2.0131
    TRIAL :  cpu time      1.8999: real time      1.9053
    CORREC:  cpu time      2.6851: real time      2.6919
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.2451: real time      7.2648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2774614E-06  ( 0.7165085E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718798 magnetization       0.0283852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40581448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34015820
  PAW double counting   =     84724.23468970   -92157.67103450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91532830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869375 eV

  energy without entropy =    -1006.40869375  energy(sigma->0) =    -1006.40869375


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4217
    SETDIJ:  cpu time      1.8548: real time      1.8596
    TRIAL :  cpu time      1.8921: real time      1.8975
    CORREC:  cpu time      2.5853: real time      2.5919
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8906: real time      6.9095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3871392E-06  ( 0.2425594E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719044 magnetization       0.0283859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40085477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33997064
  PAW double counting   =     84724.22885041   -92157.66278169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92251434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869414 eV

  energy without entropy =    -1006.40869414  energy(sigma->0) =    -1006.40869414


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4046: real time      0.4058
    SETDIJ:  cpu time      1.8116: real time      1.8163
    TRIAL :  cpu time      1.9044: real time      1.9095
    CORREC:  cpu time      2.6766: real time      2.6837
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.9362: real time      6.9551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2489978E-06  ( 0.6792170E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718878 magnetization       0.0283856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40505396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34013419
  PAW double counting   =     84724.23362061   -92157.66980637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91622448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869439 eV

  energy without entropy =    -1006.40869439  energy(sigma->0) =    -1006.40869439


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4091: real time      0.4104
    SETDIJ:  cpu time      1.8431: real time      1.8478
    TRIAL :  cpu time      1.8129: real time      1.8178
    CORREC:  cpu time      2.6156: real time      2.6225
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.8195: real time      6.8379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3276218E-06  ( 0.1688812E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719060 magnetization       0.0283863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40143332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33999680
  PAW double counting   =     84724.22950600   -92157.66395383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92144598
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869472 eV

  energy without entropy =    -1006.40869472  energy(sigma->0) =    -1006.40869472


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4222: real time      0.4235
    SETDIJ:  cpu time      1.9487: real time      1.9535
    TRIAL :  cpu time      1.8191: real time      1.8243
    CORREC:  cpu time      2.6932: real time      2.7004
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0217: real time      7.0406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2320448E-06  ( 0.6590025E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718931 magnetization       0.0283859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40445922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34011412
  PAW double counting   =     84724.23302995   -92157.66913527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91688013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869495 eV

  energy without entropy =    -1006.40869495  energy(sigma->0) =    -1006.40869495


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4124: real time      0.4137
    SETDIJ:  cpu time      1.8575: real time      1.8622
    TRIAL :  cpu time      1.8224: real time      1.8276
    CORREC:  cpu time      2.6021: real time      2.6089
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.8327: real time      6.8512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2894230E-06  ( 0.1717097E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719096 magnetization       0.0283866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40159109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34000435
  PAW double counting   =     84724.22988718   -92157.66463422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92099706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869524 eV

  energy without entropy =    -1006.40869524  energy(sigma->0) =    -1006.40869524


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4081: real time      0.4091
    SETDIJ:  cpu time      1.8089: real time      1.8137
    TRIAL :  cpu time      1.7036: real time      1.7085
    CORREC:  cpu time      2.5919: real time      2.5988
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.6505: real time      6.6687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2105371E-06  ( 0.6490489E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718961 magnetization       0.0283861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40431732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34010903
  PAW double counting   =     84724.23311506   -92157.66936747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91687036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869545 eV

  energy without entropy =    -1006.40869545  energy(sigma->0) =    -1006.40869545


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.7766: real time      1.7817
    CORREC:  cpu time      2.5644: real time      2.5709
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      6.7968: real time      6.8152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2655870E-06  ( 0.2567384E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719142 magnetization       0.0283869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40137636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33999536
  PAW double counting   =     84724.22993336   -92157.66478136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92110233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869572 eV

  energy without entropy =    -1006.40869572  energy(sigma->0) =    -1006.40869572


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4056: real time      0.4068
    SETDIJ:  cpu time      1.8541: real time      1.8590
    TRIAL :  cpu time      1.8295: real time      1.8348
    CORREC:  cpu time      3.0867: real time      3.0947
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.3398: real time      7.3598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844164E-06  ( 0.6538430E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1718985 magnetization       0.0283863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40443330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34011177
  PAW double counting   =     84724.23353608   -92157.67005141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91649465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869590 eV

  energy without entropy =    -1006.40869590  energy(sigma->0) =    -1006.40869590


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4886: real time      0.4897
    SETDIJ:  cpu time      1.8438: real time      1.8486
    TRIAL :  cpu time      1.7914: real time      1.7965
    CORREC:  cpu time      2.6345: real time      2.6415
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.8962: real time      6.9148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465531E-06  ( 0.7558647E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719182 magnetization       0.0283872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40110761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33998242
  PAW double counting   =     84724.22991957   -92157.66481989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92130625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869615 eV

  energy without entropy =    -1006.40869615  energy(sigma->0) =    -1006.40869615


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4073: real time      0.4082
    SETDIJ:  cpu time      1.8315: real time      1.8363
    TRIAL :  cpu time      1.6943: real time      1.6992
    CORREC:  cpu time      2.6089: real time      2.6155
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.6806: real time      6.6987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603039E-06  ( 0.6793630E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719020 magnetization       0.0283865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40449953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34011088
  PAW double counting   =     84724.23386189   -92157.67058880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91621635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869631 eV

  energy without entropy =    -1006.40869631  energy(sigma->0) =    -1006.40869631


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4082: real time      0.4094
    SETDIJ:  cpu time      1.8349: real time      1.8397
    TRIAL :  cpu time      1.8019: real time      1.8070
    CORREC:  cpu time      2.7180: real time      2.7249
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.9010: real time      6.9198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2292509E-06  ( 0.6522505E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719208 magnetization       0.0283874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40108841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33997764
  PAW double counting   =     84724.23013856   -92157.66519580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92116414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869654 eV

  energy without entropy =    -1006.40869654  energy(sigma->0) =    -1006.40869654


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4107: real time      0.4120
    SETDIJ:  cpu time      1.8591: real time      1.8640
    TRIAL :  cpu time      1.7119: real time      1.7165
    CORREC:  cpu time      2.6218: real time      2.6288
    CHARGE:  cpu time      0.1722: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      6.7768: real time      6.7952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504814E-06  ( 0.5400951E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719067 magnetization       0.0283868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40431508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34009925
  PAW double counting   =     84724.23387670   -92157.67066602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91632715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869669 eV

  energy without entropy =    -1006.40869669  energy(sigma->0) =    -1006.40869669


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4738
    SETDIJ:  cpu time      1.8910: real time      1.8959
    TRIAL :  cpu time      1.7899: real time      1.7947
    CORREC:  cpu time      2.6520: real time      2.6589
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      6.9720: real time      6.9908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2147717E-06  ( 0.1628029E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719225 magnetization       0.0283876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40132903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33998194
  PAW double counting   =     84724.23062692   -92157.66595709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92065525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869690 eV

  energy without entropy =    -1006.40869690  energy(sigma->0) =    -1006.40869690


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4502
    SETDIJ:  cpu time      1.8641: real time      1.8688
    TRIAL :  cpu time      1.7418: real time      1.7468
    CORREC:  cpu time      2.5796: real time      2.5864
    CHARGE:  cpu time      0.1612: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      6.7962: real time      6.8181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484877E-06  ( 0.4035185E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719111 magnetization       0.0283871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40401898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34008267
  PAW double counting   =     84724.23376969   -92157.67054901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91661703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869705 eV

  energy without entropy =    -1006.40869705  energy(sigma->0) =    -1006.40869705


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




--------------------------------------- Iteration      4(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4357
    SETDIJ:  cpu time      1.8055: real time      1.8102
    TRIAL :  cpu time      1.7007: real time      1.7057
    CORREC:  cpu time      2.5808: real time      2.5876
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      6.6871: real time      6.7051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029992E-06  ( 0.8990423E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719247 magnetization       0.0283878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40156465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33998537
  PAW double counting   =     84724.23110007   -92157.66668520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.92016845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869725 eV

  energy without entropy =    -1006.40869725  energy(sigma->0) =    -1006.40869725


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




--------------------------------------- Iteration      4(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.8321: real time      1.8369
    TRIAL :  cpu time      1.7665: real time      1.7716
    CORREC:  cpu time      2.5761: real time      2.5826
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7407: real time      6.7585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1498120E-06  ( 0.3387121E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719143 magnetization       0.0283874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40386072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34007065
  PAW double counting   =     84724.23379058   -92157.67061655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91671696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869740 eV

  energy without entropy =    -1006.40869740  energy(sigma->0) =    -1006.40869740


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




--------------------------------------- Iteration      4(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4096: real time      0.4109
    SETDIJ:  cpu time      1.8473: real time      1.8522
    TRIAL :  cpu time      1.8505: real time      1.8557
    CORREC:  cpu time      2.6690: real time      2.6758
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      6.9268: real time      6.9455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1996523E-06  ( 0.7087461E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719276 magnetization       0.0283880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40163844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33998172
  PAW double counting   =     84724.23133449   -92157.66707569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91993530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869760 eV

  energy without entropy =    -1006.40869760  energy(sigma->0) =    -1006.40869760


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




--------------------------------------- Iteration      4(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4102: real time      0.4115
    SETDIJ:  cpu time      1.8510: real time      1.8558
    TRIAL :  cpu time      1.8717: real time      1.8770
    CORREC:  cpu time      2.6048: real time      2.6114
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.8763: real time      6.8949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1491426E-06  ( 0.2930854E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719168 magnetization       0.0283876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40388958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34006487
  PAW double counting   =     84724.23394513   -92157.67089707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91655671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869775 eV

  energy without entropy =    -1006.40869775  energy(sigma->0) =    -1006.40869775


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




--------------------------------------- Iteration      4(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4099: real time      0.4111
    SETDIJ:  cpu time      1.8364: real time      1.8413
    TRIAL :  cpu time      1.6913: real time      1.6959
    CORREC:  cpu time      2.5835: real time      2.5904
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.6599: real time      6.6780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987210E-06  ( 0.5816834E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719306 magnetization       0.0283882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40160908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33997322
  PAW double counting   =     84724.23136533   -92157.66719090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91987214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869795 eV

  energy without entropy =    -1006.40869795  energy(sigma->0) =    -1006.40869795


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




--------------------------------------- Iteration      4(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4065: real time      0.4075
    SETDIJ:  cpu time      1.8110: real time      1.8157
    TRIAL :  cpu time      1.7452: real time      1.7502
    CORREC:  cpu time      2.6509: real time      2.6580
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7522: real time      6.7705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480366E-06  ( 0.2412986E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719191 magnetization       0.0283878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40400057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34006140
  PAW double counting   =     84724.23408515   -92157.67118435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91629533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869810 eV

  energy without entropy =    -1006.40869810  energy(sigma->0) =    -1006.40869810


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




--------------------------------------- Iteration      4(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4230
    SETDIJ:  cpu time      1.8292: real time      1.8340
    TRIAL :  cpu time      1.7885: real time      1.7936
    CORREC:  cpu time      2.6625: real time      2.6692
    CHARGE:  cpu time      0.1421: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      6.8454: real time      6.8637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015149E-06  ( 0.4163365E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719331 magnetization       0.0283884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40161561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33996538
  PAW double counting   =     84724.23132996   -92157.66723834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91977529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869830 eV

  energy without entropy =    -1006.40869830  energy(sigma->0) =    -1006.40869830


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




--------------------------------------- Iteration      4(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.8201: real time      1.8249
    TRIAL :  cpu time      1.8108: real time      1.8158
    CORREC:  cpu time      2.6183: real time      2.6250
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      6.8632: real time      6.8813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1525768E-06  ( 0.1839545E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719219 magnetization       0.0283880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40406007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34005528
  PAW double counting   =     84724.23404814   -92157.67124917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91612824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869845 eV

  energy without entropy =    -1006.40869845  energy(sigma->0) =    -1006.40869845


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




--------------------------------------- Iteration      4(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4489
    SETDIJ:  cpu time      1.8314: real time      1.8362
    TRIAL :  cpu time      1.7342: real time      1.7392
    CORREC:  cpu time      2.5676: real time      2.5742
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7195: real time      6.7376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111337E-06  ( 0.2543296E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719350 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40174950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33996180
  PAW double counting   =     84724.23133636   -92157.66737781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91950512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869866 eV

  energy without entropy =    -1006.40869866  energy(sigma->0) =    -1006.40869866


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




--------------------------------------- Iteration      4(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      1.8098: real time      1.8143
    TRIAL :  cpu time      1.7083: real time      1.7132
    CORREC:  cpu time      2.6515: real time      2.6584
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7166: real time      6.7349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714652E-06  ( 0.1386775E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719250 magnetization       0.0283882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40402785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34004493
  PAW double counting   =     84724.23381605   -92157.67105851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91610906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869883 eV

  energy without entropy =    -1006.40869883  energy(sigma->0) =    -1006.40869883


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




--------------------------------------- Iteration      4(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4092: real time      0.4101
    SETDIJ:  cpu time      1.8455: real time      1.8503
    TRIAL :  cpu time      1.7277: real time      1.7327
    CORREC:  cpu time      2.5767: real time      2.5836
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      6.7069: real time      6.7251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271408E-06  ( 0.1785165E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719367 magnetization       0.0283888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40196880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33996067
  PAW double counting   =     84724.23134385   -92157.66755106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91911932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869906 eV

  energy without entropy =    -1006.40869906  energy(sigma->0) =    -1006.40869906


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




--------------------------------------- Iteration      4(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.8518: real time      1.8566
    TRIAL :  cpu time      1.8063: real time      1.8115
    CORREC:  cpu time      2.6726: real time      2.6796
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.9388: real time      6.9577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909648E-06  ( 0.1224856E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719278 magnetization       0.0283884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40399356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34003347
  PAW double counting   =     84724.23349620   -92157.67076987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91610111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869925 eV

  energy without entropy =    -1006.40869925  energy(sigma->0) =    -1006.40869925


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




--------------------------------------- Iteration      4(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4128: real time      0.4138
    SETDIJ:  cpu time      1.8204: real time      1.8252
    TRIAL :  cpu time      1.8035: real time      1.8087
    CORREC:  cpu time      2.6390: real time      2.6457
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8141: real time      6.8323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313318E-06  ( 0.1711403E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719387 magnetization       0.0283889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40216363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33995725
  PAW double counting   =     84724.23123394   -92157.66758498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91877767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869948 eV

  energy without entropy =    -1006.40869948  energy(sigma->0) =    -1006.40869948


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




--------------------------------------- Iteration      4(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4088: real time      0.4100
    SETDIJ:  cpu time      1.8095: real time      1.8142
    TRIAL :  cpu time      1.7025: real time      1.7071
    CORREC:  cpu time      2.5883: real time      2.5952
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.6471: real time      6.6653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1868902E-06  ( 0.1221492E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719302 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40404294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34002385
  PAW double counting   =     84724.23318122   -92157.67052001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91597741
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869967 eV

  energy without entropy =    -1006.40869967  energy(sigma->0) =    -1006.40869967


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




--------------------------------------- Iteration      4(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4834
    SETDIJ:  cpu time      1.8176: real time      1.8222
    TRIAL :  cpu time      1.6994: real time      1.7044
    CORREC:  cpu time      2.6149: real time      2.6217
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7529: real time      6.7711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219458E-06  ( 0.1703420E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719410 magnetization       0.0283890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40229423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33994999
  PAW double counting   =     84724.23096966   -92157.66742107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91853984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40869989 eV

  energy without entropy =    -1006.40869989  energy(sigma->0) =    -1006.40869989


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




--------------------------------------- Iteration      4(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4098: real time      0.4108
    SETDIJ:  cpu time      1.8079: real time      1.8126
    TRIAL :  cpu time      1.8655: real time      1.8709
    CORREC:  cpu time      2.7189: real time      2.7261
    CHARGE:  cpu time      0.1860: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      6.9891: real time      7.0084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1791777E-06  ( 0.1220396E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719323 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40417065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34001594
  PAW double counting   =     84724.23288037   -92157.67031371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91574764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40870007 eV

  energy without entropy =    -1006.40870007  energy(sigma->0) =    -1006.40870007


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




--------------------------------------- Iteration      4(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4966: real time      0.4977
    SETDIJ:  cpu time      1.8217: real time      1.8264
    TRIAL :  cpu time      1.8210: real time      1.8262
    CORREC:  cpu time      2.6378: real time      2.6448
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.9160: real time      6.9346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2116722E-06  ( 0.2291827E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719432 magnetization       0.0283890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40240272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33994066
  PAW double counting   =     84724.23061636   -92157.66714635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91834383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40870028 eV

  energy without entropy =    -1006.40870028  energy(sigma->0) =    -1006.40870028


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




--------------------------------------- Iteration      4(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4083: real time      0.4093
    SETDIJ:  cpu time      1.8152: real time      1.8199
    TRIAL :  cpu time      1.6967: real time      1.7016
    CORREC:  cpu time      2.5753: real time      2.5818
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.6338: real time      6.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508015E-06  ( 0.2804961E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719345 magnetization       0.0283887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40431399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34000745
  PAW double counting   =     84724.23254193   -92157.67006679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91550464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40870043 eV

  energy without entropy =    -1006.40870043  energy(sigma->0) =    -1006.40870043


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




--------------------------------------- Iteration      4(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4106: real time      0.4116
    SETDIJ:  cpu time      1.8141: real time      1.8188
    TRIAL :  cpu time      1.8753: real time      1.8806
    CORREC:  cpu time      2.6799: real time      2.6867
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.9189: real time      6.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594017E-06  ( 0.1839492E-06)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719310 magnetization       0.0283885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40255220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33993173
  PAW double counting   =     84724.23025189   -92157.66687058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91809704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40870059 eV

  energy without entropy =    -1006.40870059  energy(sigma->0) =    -1006.40870059


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




--------------------------------------- Iteration      4(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4117: real time      0.4129
    SETDIJ:  cpu time      1.8122: real time      1.8169
    TRIAL :  cpu time      1.6984: real time      1.7030
    CORREC:  cpu time      3.0775: real time      3.0858
    CHARGE:  cpu time      0.1751: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      7.1761: real time      7.1957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2719171E-06  (-0.2506637E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719442 magnetization       0.0283890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40156305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33987353
  PAW double counting   =     84724.22837922   -92157.66449503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91953115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40870087 eV

  energy without entropy =    -1006.40870087  energy(sigma->0) =    -1006.40870087


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




--------------------------------------- Iteration      4(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4773
    SETDIJ:  cpu time      1.8563: real time      1.8611
    TRIAL :  cpu time      1.8043: real time      1.8094
    CORREC:  cpu time      3.1402: real time      3.1486
    EDDIAG:  cpu time      0.5093: real time      0.5105
    CHARGE:  cpu time      0.1409: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.9283: real time      7.9499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615263E-07  (-0.6697197E-07)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719404 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38683229
  Ewald energy   TEWEN  =     -5709.65503828
  -Hartree energ DENC   =    -64056.40397698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33996249
  PAW double counting   =     84724.23096080   -92157.66832178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.91596102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40870088 eV

  energy without entropy =    -1006.40870088  energy(sigma->0) =    -1006.40870088


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


  average scaling for gradient   0.3637


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5248       2 -52.8130       3 -52.0705       4 -52.4962       5 -53.3530
       6 -52.1549       7 -52.3009       8 -53.2096       9 -53.4647      10-104.5563
      11-105.3545      12-105.1290      13-105.1309      14-104.7148      15-105.0689
      16-104.4604      17-105.2362      18-105.5374      19-105.8032      20-104.5983
      21-106.0756      22-105.0611      23-104.4915      24 -85.6588      25 -85.5709
      26 -85.1310      27 -85.0932      28 -85.3832      29 -85.4309      30 -85.6515
      31 -84.2846      32 -85.0812      33 -84.9245      34 -84.4160      35 -84.8687
      36 -85.4214      37 -85.1050      38-124.8531      39-125.7650      40-124.0649
      41-125.3252      42-124.2470      43-124.2824      44-125.2194      45-125.5796
      46-125.4330      47-124.9840      48-125.5804      49-125.2076      50-125.2216
      51-125.5587      52-125.3296      53-124.5998      54-124.8846      55-125.8823
      56-122.5980      57-125.7876      58-124.6333      59-126.7791      60-123.6101
      61-123.6403      62-126.5912      63-123.8571      64-125.1547      65-122.3444
      66-123.7739      67-124.6291      68-122.4738      69-126.6727      70-125.8205
      71-125.8109      72-125.2274      73-125.8045      74-124.5738      75-123.8907
      76-125.0138      77-126.2556      78-125.0526      79-125.0775      80-125.5308
      81-125.0504      82-125.0954      83-125.3200      84-123.5131      85-125.9705
      86-123.5567      87-125.8567      88-123.8508      89-124.5223      90-125.5995
      91-126.2569      92-124.6013      93-124.8037      94-125.5144      95-125.3508
      96-125.1241      97-125.4608      98-125.3414      99-125.5069     100-124.5913
     101-124.9611     102-124.9869     103-125.1928     104-124.9824     105-125.6650
     106-125.3968     107-125.0599     108-124.7716     109-125.2689
 
 
 
 E-fermi :   1.2199     XC(G=0):  -6.8350     alpha+bet : -6.3180

 Fermi energy:         1.2199168375

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4135      1.00000
      2    -139.2987      1.00000
      3    -139.1540      1.00000
      4    -138.7484      1.00000
      5    -138.4359      1.00000
      6    -138.2347      1.00000
      7    -138.0885      1.00000
      8    -138.0034      1.00000
      9    -113.8702      1.00000
     10    -106.8997      1.00000
     11    -106.6286      1.00000
     12    -106.3631      1.00000
     13    -106.1784      1.00000
     14    -106.0578      1.00000
     15    -105.9543      1.00000
     16    -105.9532      1.00000
     17    -105.8934      1.00000
     18    -105.8856      1.00000
     19    -105.5382      1.00000
     20    -105.4195      1.00000
     21    -105.3786      1.00000
     22    -105.3147      1.00000
     23    -105.2841      1.00000
     24     -93.6526      1.00000
     25     -93.6371      1.00000
     26     -93.6087      1.00000
     27     -93.5470      1.00000
     28     -93.5309      1.00000
     29     -93.4730      1.00000
     30     -93.4098      1.00000
     31     -93.3732      1.00000
     32     -93.3298      1.00000
     33     -92.9999      1.00000
     34     -92.9736      1.00000
     35     -92.9163      1.00000
     36     -92.6950      1.00000
     37     -92.6559      1.00000
     38     -92.6051      1.00000
     39     -92.5075      1.00000
     40     -92.4406      1.00000
     41     -92.3998      1.00000
     42     -92.3587      1.00000
     43     -92.3109      1.00000
     44     -92.2745      1.00000
     45     -92.2411      1.00000
     46     -92.2181      1.00000
     47     -92.1646      1.00000
     48     -69.8415      1.00000
     49     -69.7888      1.00000
     50     -69.7107      1.00000
     51     -66.6419      1.00000
     52     -66.6299      1.00000
     53     -66.6149      1.00000
     54     -66.3736      1.00000
     55     -66.3529      1.00000
     56     -66.3446      1.00000
     57     -66.1199      1.00000
     58     -66.0975      1.00000
     59     -66.0563      1.00000
     60     -65.9386      1.00000
     61     -65.9041      1.00000
     62     -65.8788      1.00000
     63     -65.8162      1.00000
     64     -65.7979      1.00000
     65     -65.7495      1.00000
     66     -65.7232      1.00000
     67     -65.7179      1.00000
     68     -65.6845      1.00000
     69     -65.6725      1.00000
     70     -65.6612      1.00000
     71     -65.6489      1.00000
     72     -65.6474      1.00000
     73     -65.6433      1.00000
     74     -65.6380      1.00000
     75     -65.6208      1.00000
     76     -65.5774      1.00000
     77     -65.5635      1.00000
     78     -65.3079      1.00000
     79     -65.2807      1.00000
     80     -65.2087      1.00000
     81     -65.2002      1.00000
     82     -65.1551      1.00000
     83     -65.1385      1.00000
     84     -65.1270      1.00000
     85     -65.0995      1.00000
     86     -65.0883      1.00000
     87     -65.0696      1.00000
     88     -65.0566      1.00000
     89     -65.0539      1.00000
     90     -65.0151      1.00000
     91     -64.9709      1.00000
     92     -64.9486      1.00000
     93     -25.4724      1.00000
     94     -25.3935      1.00000
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    520       9.9009      0.00000
 Fermi energy:         1.2199168375

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4137      1.00000
      2    -139.2990      1.00000
      3    -139.1540      1.00000
      4    -138.7484      1.00000
      5    -138.4359      1.00000
      6    -138.2348      1.00000
      7    -138.0885      1.00000
      8    -138.0035      1.00000
      9    -113.8271      1.00000
     10    -106.8997      1.00000
     11    -106.6286      1.00000
     12    -106.3631      1.00000
     13    -106.1784      1.00000
     14    -106.0578      1.00000
     15    -105.9543      1.00000
     16    -105.9532      1.00000
     17    -105.8935      1.00000
     18    -105.8856      1.00000
     19    -105.5382      1.00000
     20    -105.4195      1.00000
     21    -105.3786      1.00000
     22    -105.3148      1.00000
     23    -105.2841      1.00000
     24     -93.6528      1.00000
     25     -93.6375      1.00000
     26     -93.6089      1.00000
     27     -93.5471      1.00000
     28     -93.5310      1.00000
     29     -93.4731      1.00000
     30     -93.4098      1.00000
     31     -93.3732      1.00000
     32     -93.3297      1.00000
     33     -92.9999      1.00000
     34     -92.9737      1.00000
     35     -92.9163      1.00000
     36     -92.6950      1.00000
     37     -92.6559      1.00000
     38     -92.6051      1.00000
     39     -92.5078      1.00000
     40     -92.4410      1.00000
     41     -92.4003      1.00000
     42     -92.3587      1.00000
     43     -92.3109      1.00000
     44     -92.2745      1.00000
     45     -92.2411      1.00000
     46     -92.2182      1.00000
     47     -92.1645      1.00000
     48     -69.7591      1.00000
     49     -69.7460      1.00000
     50     -69.6626      1.00000
     51     -66.6419      1.00000
     52     -66.6299      1.00000
     53     -66.6149      1.00000
     54     -66.3736      1.00000
     55     -66.3529      1.00000
     56     -66.3446      1.00000
     57     -66.1198      1.00000
     58     -66.0975      1.00000
     59     -66.0562      1.00000
     60     -65.9386      1.00000
     61     -65.9041      1.00000
     62     -65.8788      1.00000
     63     -65.8163      1.00000
     64     -65.7975      1.00000
     65     -65.7495      1.00000
     66     -65.7232      1.00000
     67     -65.7180      1.00000
     68     -65.6846      1.00000
     69     -65.6725      1.00000
     70     -65.6614      1.00000
     71     -65.6489      1.00000
     72     -65.6474      1.00000
     73     -65.6433      1.00000
     74     -65.6380      1.00000
     75     -65.6208      1.00000
     76     -65.5774      1.00000
     77     -65.5639      1.00000
     78     -65.3079      1.00000
     79     -65.2807      1.00000
     80     -65.2087      1.00000
     81     -65.2002      1.00000
     82     -65.1551      1.00000
     83     -65.1385      1.00000
     84     -65.1270      1.00000
     85     -65.0996      1.00000
     86     -65.0883      1.00000
     87     -65.0696      1.00000
     88     -65.0566      1.00000
     89     -65.0539      1.00000
     90     -65.0151      1.00000
     91     -64.9710      1.00000
     92     -64.9486      1.00000
     93     -25.4712      1.00000
     94     -25.3909      1.00000
     95     -25.2463      1.00000
     96     -24.5867      1.00000
     97     -24.5489      1.00000
     98     -24.5231      1.00000
     99     -24.4545      1.00000
    100     -24.3806      1.00000
    101     -24.2951      1.00000
    102     -24.2563      1.00000
    103     -24.1963      1.00000
    104     -24.1023      1.00000
    105     -23.7767      1.00000
    106     -23.6297      1.00000
    107     -23.2519      1.00000
    108     -22.9134      1.00000
    109     -22.8732      1.00000
    110     -22.8021      1.00000
    111     -22.7330      1.00000
    112     -22.6627      1.00000
    113     -22.6263      1.00000
    114     -22.4780      1.00000
    115     -22.4375      1.00000
    116     -22.4120      1.00000
    117     -22.3847      1.00000
    118     -22.3308      1.00000
    119     -22.2690      1.00000
    120     -22.2533      1.00000
    121     -22.1607      1.00000
    122     -22.1555      1.00000
    123     -22.1409      1.00000
    124     -22.1144      1.00000
    125     -22.0987      1.00000
    126     -22.0599      1.00000
    127     -21.9923      1.00000
    128     -21.9551      1.00000
    129     -21.9319      1.00000
    130     -21.9059      1.00000
    131     -21.8972      1.00000
    132     -21.8815      1.00000
    133     -21.8552      1.00000
    134     -21.7950      1.00000
    135     -21.7609      1.00000
    136     -21.7461      1.00000
    137     -21.6858      1.00000
    138     -21.6691      1.00000
    139     -21.6377      1.00000
    140     -21.6315      1.00000
    141     -21.5554      1.00000
    142     -21.5068      1.00000
    143     -21.4568      1.00000
    144     -21.3576      1.00000
    145     -21.3134      1.00000
    146     -21.2751      1.00000
    147     -21.2040      1.00000
    148     -21.1722      1.00000
    149     -21.1500      1.00000
    150     -21.0966      1.00000
    151     -20.7118      1.00000
    152     -20.6837      1.00000
    153     -20.5621      1.00000
    154     -20.4859      1.00000
    155     -20.4423      1.00000
    156     -20.2236      1.00000
    157     -20.1808      1.00000
    158     -20.1005      1.00000
    159     -20.0935      1.00000
    160     -19.8777      1.00000
    161     -19.8174      1.00000
    162     -18.6729      1.00000
    163     -18.5539      1.00000
    164     -18.4086      1.00000
    165     -13.8684      1.00000
    166     -13.5181      1.00000
    167     -13.4152      1.00000
    168     -12.7322      1.00000
    169     -12.5413      1.00000
    170     -12.3866      1.00000
    171     -12.2454      1.00000
    172     -11.7134      1.00000
    173     -11.6118      1.00000
    174     -11.5612      1.00000
    175     -11.5127      1.00000
    176     -11.3031      1.00000
    177     -11.1582      1.00000
    178     -10.9169      1.00000
    179     -10.7762      1.00000
    180     -10.5895      1.00000
    181     -10.4680      1.00000
    182     -10.4284      1.00000
    183     -10.1661      1.00000
    184     -10.1261      1.00000
    185     -10.0644      1.00000
    186     -10.0155      1.00000
    187      -9.9347      1.00000
    188      -9.8606      1.00000
    189      -9.7952      1.00000
    190      -9.7300      1.00000
    191      -9.6702      1.00000
    192      -9.6118      1.00000
    193      -9.5878      1.00000
    194      -9.4863      1.00000
    195      -9.4188      1.00000
    196      -9.3871      1.00000
    197      -9.3177      1.00000
    198      -9.2047      1.00000
    199      -9.1675      1.00000
    200      -9.1422      1.00000
    201      -9.0695      1.00000
    202      -9.0261      1.00000
    203      -8.9996      1.00000
    204      -8.9464      1.00000
    205      -8.8693      1.00000
    206      -8.7797      1.00000
    207      -8.7362      1.00000
    208      -8.6825      1.00000
    209      -8.6552      1.00000
    210      -8.6088      1.00000
    211      -8.5546      1.00000
    212      -8.5482      1.00000
    213      -8.4901      1.00000
    214      -8.4610      1.00000
    215      -8.3909      1.00000
    216      -8.3353      1.00000
    217      -8.2288      1.00000
    218      -8.1786      1.00000
    219      -7.9327      1.00000
    220      -7.8611      1.00000
    221      -7.7280      1.00000
    222      -7.6792      1.00000
    223      -7.6672      1.00000
    224      -7.5117      1.00000
    225      -7.3903      1.00000
    226      -7.3410      1.00000
    227      -7.2422      1.00000
    228      -7.1916      1.00000
    229      -7.0145      1.00000
    230      -6.9131      1.00000
    231      -6.8679      1.00000
    232      -6.8515      1.00000
    233      -6.8068      1.00000
    234      -6.7854      1.00000
    235      -6.7020      1.00000
    236      -6.6603      1.00000
    237      -6.6298      1.00000
    238      -6.5614      1.00000
    239      -6.5551      1.00000
    240      -6.5385      1.00000
    241      -6.5130      1.00000
    242      -6.4347      1.00000
    243      -6.4271      1.00000
    244      -6.3853      1.00000
    245      -6.3595      1.00000
    246      -6.3353      1.00000
    247      -6.3186      1.00000
    248      -6.2911      1.00000
    249      -6.2808      1.00000
    250      -6.2578      1.00000
    251      -6.2519      1.00000
    252      -6.2209      1.00000
    253      -6.1784      1.00000
    254      -6.1640      1.00000
    255      -6.1299      1.00000
    256      -6.0872      1.00000
    257      -6.0718      1.00000
    258      -6.0195      1.00000
    259      -6.0108      1.00000
    260      -5.9721      1.00000
    261      -5.9424      1.00000
    262      -5.9097      1.00000
    263      -5.8232      1.00000
    264      -5.7729      1.00000
    265      -5.7422      1.00000
    266      -5.7117      1.00000
    267      -5.6585      1.00000
    268      -5.6491      1.00000
    269      -5.6241      1.00000
    270      -5.5685      1.00000
    271      -5.5349      1.00000
    272      -5.4793      1.00000
    273      -5.4421      1.00000
    274      -5.3928      1.00000
    275      -5.3757      1.00000
    276      -5.2802      1.00000
    277      -5.2402      1.00000
    278      -5.2222      1.00000
    279      -5.2078      1.00000
    280      -5.1916      1.00000
    281      -5.1455      1.00000
    282      -5.1298      1.00000
    283      -5.1173      1.00000
    284      -5.0943      1.00000
    285      -5.0577      1.00000
    286      -5.0163      1.00000
    287      -4.9998      1.00000
    288      -4.9802      1.00000
    289      -4.9318      1.00000
    290      -4.9149      1.00000
    291      -4.8889      1.00000
    292      -4.8848      1.00000
    293      -4.8435      1.00000
    294      -4.8145      1.00000
    295      -4.7841      1.00000
    296      -4.7687      1.00000
    297      -4.7342      1.00000
    298      -4.7208      1.00000
    299      -4.6654      1.00000
    300      -4.6623      1.00000
    301      -4.6245      1.00000
    302      -4.6034      1.00000
    303      -4.5619      1.00000
    304      -4.5397      1.00000
    305      -4.5186      1.00000
    306      -4.4999      1.00000
    307      -4.4648      1.00000
    308      -4.4531      1.00000
    309      -4.4330      1.00000
    310      -4.4019      1.00000
    311      -4.3927      1.00000
    312      -4.3825      1.00000
    313      -4.3545      1.00000
    314      -4.3330      1.00000
    315      -4.3081      1.00000
    316      -4.2775      1.00000
    317      -4.2338      1.00000
    318      -4.2014      1.00000
    319      -4.1417      1.00000
    320      -4.1227      1.00000
    321      -4.0948      1.00000
    322      -4.0826      1.00000
    323      -4.0631      1.00000
    324      -4.0532      1.00000
    325      -4.0168      1.00000
    326      -4.0080      1.00000
    327      -3.9855      1.00000
    328      -3.9620      1.00000
    329      -3.9216      1.00000
    330      -3.9117      1.00000
    331      -3.8954      1.00000
    332      -3.8890      1.00000
    333      -3.8786      1.00000
    334      -3.8551      1.00000
    335      -3.8249      1.00000
    336      -3.8040      1.00000
    337      -3.7827      1.00000
    338      -3.7489      1.00000
    339      -3.7337      1.00000
    340      -3.7221      1.00000
    341      -3.6763      1.00000
    342      -3.6592      1.00000
    343      -3.6381      1.00000
    344      -3.6123      1.00000
    345      -3.5936      1.00000
    346      -3.5204      1.00000
    347      -3.5141      1.00000
    348      -3.4694      1.00000
    349      -3.4656      1.00000
    350      -3.4114      1.00000
    351      -3.3932      1.00000
    352      -3.3777      1.00000
    353      -3.3414      1.00000
    354      -3.3167      1.00000
    355      -3.3047      1.00000
    356      -3.2371      1.00000
    357      -3.2055      1.00000
    358      -3.1737      1.00000
    359      -3.1425      1.00000
    360      -3.1200      1.00000
    361      -3.0789      1.00000
    362      -3.0544      1.00000
    363      -3.0240      1.00000
    364      -2.9733      1.00000
    365      -2.9650      1.00000
    366      -2.9624      1.00000
    367      -2.9165      1.00000
    368      -2.8376      1.00000
    369      -2.8250      1.00000
    370      -2.7716      1.00000
    371      -2.7228      1.00000
    372      -2.6547      1.00000
    373      -2.5531      1.00000
    374      -2.4521      1.00000
    375      -2.3402      1.00000
    376      -2.2602      1.00000
    377      -2.1562      1.00000
    378      -2.1002      1.00000
    379      -2.0292      1.00000
    380      -1.8928      1.00000
    381      -0.3841      1.00000
    382      -0.3327      1.00000
    383      -0.2691      1.00000
    384      -0.1918      1.00000
    385      -0.0043      1.00000
    386       2.2283      0.00000
    387       3.7414      0.00000
    388       4.3732      0.00000
    389       4.7109      0.00000
    390       4.8158      0.00000
    391       5.0085      0.00000
    392       5.0287      0.00000
    393       5.0492      0.00000
    394       5.1482      0.00000
    395       5.3890      0.00000
    396       5.5595      0.00000
    397       5.6403      0.00000
    398       5.7421      0.00000
    399       5.8722      0.00000
    400       5.8904      0.00000
    401       5.9389      0.00000
    402       5.9874      0.00000
    403       6.0057      0.00000
    404       6.0130      0.00000
    405       6.0325      0.00000
    406       6.0943      0.00000
    407       6.2168      0.00000
    408       6.2797      0.00000
    409       6.3741      0.00000
    410       6.4093      0.00000
    411       6.5136      0.00000
    412       6.6161      0.00000
    413       6.6843      0.00000
    414       6.7116      0.00000
    415       6.7641      0.00000
    416       6.8032      0.00000
    417       6.8339      0.00000
    418       6.8482      0.00000
    419       6.8855      0.00000
    420       6.9135      0.00000
    421       6.9490      0.00000
    422       6.9983      0.00000
    423       7.0043      0.00000
    424       7.0278      0.00000
    425       7.0822      0.00000
    426       7.1117      0.00000
    427       7.1127      0.00000
    428       7.1610      0.00000
    429       7.1995      0.00000
    430       7.2051      0.00000
    431       7.2485      0.00000
    432       7.2812      0.00000
    433       7.2895      0.00000
    434       7.3355      0.00000
    435       7.3491      0.00000
    436       7.3688      0.00000
    437       7.3890      0.00000
    438       7.4234      0.00000
    439       7.4391      0.00000
    440       7.4769      0.00000
    441       7.5015      0.00000
    442       7.5527      0.00000
    443       7.5594      0.00000
    444       7.6161      0.00000
    445       7.6216      0.00000
    446       7.6624      0.00000
    447       7.6956      0.00000
    448       7.7216      0.00000
    449       7.7409      0.00000
    450       7.7546      0.00000
    451       7.7819      0.00000
    452       7.8199      0.00000
    453       7.8512      0.00000
    454       7.8910      0.00000
    455       7.9011      0.00000
    456       7.9317      0.00000
    457       7.9588      0.00000
    458       7.9834      0.00000
    459       8.0003      0.00000
    460       8.0251      0.00000
    461       8.0649      0.00000
    462       8.0912      0.00000
    463       8.1161      0.00000
    464       8.1342      0.00000
    465       8.1747      0.00000
    466       8.1903      0.00000
    467       8.2068      0.00000
    468       8.2197      0.00000
    469       8.2823      0.00000
    470       8.3199      0.00000
    471       8.3322      0.00000
    472       8.3780      0.00000
    473       8.3869      0.00000
    474       8.4011      0.00000
    475       8.4548      0.00000
    476       8.4656      0.00000
    477       8.5083      0.00000
    478       8.5221      0.00000
    479       8.5512      0.00000
    480       8.5675      0.00000
    481       8.6315      0.00000
    482       8.6804      0.00000
    483       8.7158      0.00000
    484       8.7384      0.00000
    485       8.7532      0.00000
    486       8.7831      0.00000
    487       8.8091      0.00000
    488       8.8255      0.00000
    489       8.9121      0.00000
    490       8.9237      0.00000
    491       8.9727      0.00000
    492       8.9819      0.00000
    493       9.0271      0.00000
    494       9.0517      0.00000
    495       9.1148      0.00000
    496       9.1271      0.00000
    497       9.1541      0.00000
    498       9.1820      0.00000
    499       9.1993      0.00000
    500       9.2260      0.00000
    501       9.2754      0.00000
    502       9.2969      0.00000
    503       9.3473      0.00000
    504       9.3579      0.00000
    505       9.3661      0.00000
    506       9.4052      0.00000
    507       9.4456      0.00000
    508       9.4605      0.00000
    509       9.4758      0.00000
    510       9.5285      0.00000
    511       9.5913      0.00000
    512       9.6122      0.00000
    513       9.6419      0.00000
    514       9.6874      0.00000
    515       9.7031      0.00000
    516       9.7839      0.00000
    517       9.8144      0.00000
    518       9.8260      0.00000
    519       9.8647      0.00000
    520       9.9053      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
-79.961  16.035 -16.293  -0.004   0.033  -0.000  -0.003   0.030
 16.035   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.013  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.227   0.035  -0.030 -63.845   0.029
  0.033  -0.010   0.013   0.035 -73.136  -0.010   0.029 -63.766
 -0.000   0.005  -0.005  -0.030  -0.010 -73.160  -0.026  -0.009
 -0.003  -0.003   0.001 -63.845   0.029  -0.026 -55.719   0.025
  0.030  -0.011   0.002   0.029 -63.766  -0.009   0.025 -55.652
 -0.001   0.005  -0.002  -0.026  -0.009 -63.787  -0.022  -0.008
  0.009   0.007  -0.014   8.612   0.017  -0.012   5.039   0.012
  0.048   0.011  -0.053   0.017   8.643  -0.001   0.012   5.064
 -0.020  -0.011   0.027  -0.012  -0.001   8.638  -0.006   0.004
 -0.035   0.004  -0.027  -0.005   0.000  -0.004  -0.004   0.002
  0.039  -0.006   0.025   0.036   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.001  -0.025   0.000  -0.006   0.035   0.002  -0.004
  0.037  -0.005   0.018  -0.004  -0.001  -0.004  -0.005  -0.002
  0.016  -0.009   0.044   0.009   0.007  -0.013   0.009   0.005
 -0.025   0.009  -0.031  -0.033  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.031  -0.005   0.001  -0.031
 -0.005  -0.007   0.048   0.007   0.011  -0.042   0.005   0.010
 -0.024   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.003   0.020  -0.013  -0.014  -0.012   0.027  -0.013  -0.013
  0.016  -0.014   0.011   0.031   0.011  -0.012   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.020
  0.016   0.021  -0.012  -0.012  -0.017   0.047  -0.013  -0.017
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.013   0.008
 -0.009  -0.002   0.023   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
 -0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.007  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.001   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.017
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.921  16.014 -16.305  -0.011   0.023   0.011  -0.010   0.019
 16.014   3.751  -6.494   0.002  -0.006  -0.002   0.002  -0.004
-16.305  -6.494  15.873  -0.017  -0.020   0.027  -0.010  -0.011
 -0.011   0.002  -0.017 -73.168   0.008  -0.006 -63.801   0.011
  0.023  -0.006  -0.020   0.008 -73.103   0.006   0.011 -63.744
  0.011  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.019  -0.004  -0.011   0.011 -63.744  -0.001   0.013 -55.632
  0.011  -0.003   0.015  -0.011  -0.001 -63.777  -0.014  -0.006
 -0.014  -0.002   0.024   8.625  -0.039   0.052   5.063  -0.044
  0.012   0.000   0.029  -0.039   8.625   0.063  -0.044   5.058
  0.018   0.003  -0.038   0.052   0.063   8.568   0.059   0.070
 -0.010  -0.028   0.034  -0.004   0.008  -0.014  -0.005   0.007
  0.011   0.022  -0.027   0.034  -0.005   0.008   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.045   0.001  -0.001   0.042
  0.002  -0.033   0.038   0.008  -0.001   0.023   0.007  -0.002
  0.012   0.016  -0.020  -0.011  -0.005   0.001  -0.012  -0.005
 -0.037   0.014   0.065  -0.001  -0.004   0.006  -0.002  -0.003
  0.024  -0.010  -0.045  -0.025   0.006  -0.004  -0.021   0.006
 -0.036   0.006   0.018  -0.000  -0.029  -0.000  -0.001  -0.025
 -0.052   0.017   0.073  -0.004  -0.004  -0.020  -0.003  -0.004
  0.016  -0.007  -0.035  -0.000   0.002  -0.002  -0.001   0.002
  0.079   0.038  -0.016   0.025   0.004  -0.014   0.024   0.003
 -0.058  -0.029   0.012  -0.007  -0.019   0.004  -0.009  -0.018
  0.032   0.003   0.002   0.008  -0.007  -0.012   0.007  -0.011
  0.096   0.042  -0.018   0.004   0.027  -0.010   0.003   0.027
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.000
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.020  -0.023   0.022  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.032   0.043  -0.047   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.025  -0.000
  0.001   0.003   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.002  -0.002  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.192  -0.001  -0.014  -0.190   0.052   0.015   0.204  -0.055  -0.001  -0.006   0.003   0.145  -0.106   0.003   0.160
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.014   0.001   2.231   0.161  -0.220  -0.265  -0.172   0.235   0.008   0.004  -0.006  -0.003  -0.019   0.005   0.049
  0.000  -0.190   0.002   0.161   2.275  -0.257  -0.172  -0.310   0.274   0.004   0.010  -0.007   0.044  -0.018   0.028   0.016
  0.001   0.052  -0.002  -0.220  -0.257   2.498   0.235   0.274  -0.550  -0.006  -0.007   0.016  -0.114   0.045  -0.029  -0.097
  0.000   0.015  -0.001  -0.265  -0.172   0.235   0.307   0.184  -0.251  -0.008  -0.005   0.006   0.004   0.020  -0.005  -0.054
 -0.001   0.204  -0.001  -0.172  -0.310   0.274   0.184   0.351  -0.293  -0.005  -0.009   0.008  -0.048   0.020  -0.031  -0.017
 -0.001  -0.055   0.002   0.235   0.274  -0.550  -0.251  -0.293   0.611   0.006   0.008  -0.016   0.124  -0.049   0.031   0.106
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.006   0.000   0.000  -0.000  -0.001   0.000   0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.006   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.145  -0.000  -0.003   0.044  -0.114   0.004  -0.048   0.124  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.022
 -0.000  -0.106   0.000  -0.019  -0.018   0.045   0.020   0.020  -0.049   0.000  -0.000   0.002   0.018   1.989  -0.001   0.022
 -0.000   0.003  -0.000   0.005   0.028  -0.029  -0.005  -0.031   0.031   0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.160  -0.000   0.049   0.016  -0.097  -0.054  -0.017   0.106   0.002   0.000  -0.002  -0.022   0.022  -0.003   1.972
 -0.000  -0.088   0.000  -0.099  -0.027   0.031   0.108   0.029  -0.034  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.018
  0.000  -0.010  -0.000  -0.018  -0.015   0.029   0.020   0.017  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.014  -0.015   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.014  -0.019   0.031   0.015   0.021  -0.033  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.015   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.001   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.002
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.776  -0.001  -0.164  -0.335   0.290   0.179   0.365  -0.316  -0.005  -0.010   0.009  -0.130   0.108  -0.016  -0.142
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.045   0.060  -0.059  -0.049  -0.069   0.068   0.001   0.002  -0.002   0.052  -0.060   0.015   0.023
 -0.000  -0.335   0.001   0.060   0.135  -0.108  -0.069  -0.148   0.122   0.002   0.004  -0.003   0.033  -0.047  -0.043   0.066
  0.000   0.290  -0.001  -0.059  -0.108   0.121   0.068   0.122  -0.137  -0.002  -0.003   0.003  -0.064   0.029  -0.030  -0.089
  0.000   0.179  -0.000  -0.049  -0.069   0.068   0.053   0.079  -0.078  -0.001  -0.002   0.002  -0.056   0.066  -0.016  -0.025
  0.000   0.365  -0.001  -0.069  -0.148   0.122   0.079   0.162  -0.137  -0.002  -0.005   0.004  -0.036   0.051   0.047  -0.072
 -0.000  -0.316   0.001   0.068   0.122  -0.137  -0.078  -0.137   0.154   0.002   0.004  -0.004   0.070  -0.032   0.032   0.097
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.130   0.001   0.052   0.033  -0.064  -0.056  -0.036   0.070   0.002   0.001  -0.002   0.015  -0.016   0.001   0.020
  0.000   0.108  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.032  -0.002  -0.002   0.001  -0.016   0.008  -0.001  -0.017
 -0.000  -0.016   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.032   0.001  -0.002  -0.001   0.001  -0.001  -0.007   0.001
 -0.000  -0.142   0.001   0.023   0.066  -0.089  -0.025  -0.072   0.097   0.001   0.003  -0.003   0.020  -0.017   0.001   0.017
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.002   0.024  -0.065   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.003  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000  -0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2454: real time      0.2460
    STRESS:  cpu time      2.5076: real time      2.5142
    FORCOR:  cpu time      0.3748: real time      0.3759
    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  1028.38683  1028.38683  1028.38683
  Ewald    1625.82439  1815.22800 -9151.05600  -211.32065  -806.21698 -1756.74142
  Hartree 24394.15173 24567.01479 15095.23652  -197.85731  -776.37586 -1625.93024
  E(xc)   -4579.24781 -4579.79272 -4579.56111     0.44953     0.00504     0.25470
  Local  -41447.15078-41801.37564-21360.65667   396.65433  1585.13304  3378.87266
  n-local   431.16429   436.79966   422.98821    -3.41982    -0.77071    -3.11838
  augment  3756.83356  3755.24761  3755.99503     2.63463    -0.57884     1.31502
  Kinetic 14790.04950 14778.54210 14788.15609    12.73720    -1.19560     5.33604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01171     0.05064    -0.51110    -0.12209     0.00009    -0.01161
  in kB       0.00843     0.03645    -0.36790    -0.08788     0.00007    -0.00836
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.85
      direct lattice vectors                 reciprocal lattice vectors
    13.870344388  0.045060767  0.076074857     0.071965468  0.041314534 -0.000624339
    -6.897515022 12.014734237  0.000394872    -0.000268147  0.083077208 -0.000318541
     0.086158358  0.051397962 13.332345235    -0.000410630 -0.000238203  0.075009130

  length of vectors
    13.870626204 13.853864169 13.332722696     0.082983789  0.083078252  0.075010633


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.187E+03 -.187E+03 0.250E+03   -.191E+03 0.188E+03 -.242E+03   0.352E+01 -.187E+01 -.856E+01
   0.176E+02 -.176E+03 -.319E+03   -.716E+01 0.177E+03 0.319E+03   -.105E+02 -.101E+01 0.552E+00
   -.389E+02 -.341E+03 -.359E+03   0.435E+02 0.349E+03 0.361E+03   -.455E+01 -.821E+01 -.203E+01
   -.246E+03 0.232E+02 -.312E+03   0.240E+03 -.321E+02 0.315E+03   0.611E+01 0.896E+01 -.238E+01
   -.373E+03 0.118E+03 -.428E+03   0.362E+03 -.119E+03 0.426E+03   0.113E+02 0.586E+00 0.145E+01
   0.273E+03 -.182E+02 0.234E+03   -.282E+03 0.185E+02 -.237E+03   0.901E+01 -.308E+00 0.282E+01
   0.354E+03 -.286E+03 0.356E+03   -.363E+03 0.286E+03 -.357E+03   0.907E+01 -.513E+00 0.117E+01
   0.193E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.627E+01 -.969E+01 -.337E+01
   -.119E+03 0.553E+03 0.377E+03   0.121E+03 -.547E+03 -.375E+03   -.278E+01 -.593E+01 -.217E+01
   -.178E+03 -.195E+03 -.151E+03   0.173E+03 0.203E+03 0.153E+03   0.579E+01 -.812E+01 -.133E+01
   0.253E+03 0.733E+02 -.236E+03   -.249E+03 -.734E+02 0.239E+03   -.376E+01 0.740E-01 -.263E+01
   -.902E+02 -.289E+03 0.181E+03   0.947E+02 0.285E+03 -.184E+03   -.452E+01 0.396E+01 0.354E+01
   0.357E+03 0.345E+02 -.314E+03   -.356E+03 -.403E+02 0.317E+03   -.111E+01 0.575E+01 -.301E+01
   0.703E+02 -.171E+03 0.200E+03   -.819E+02 0.172E+03 -.204E+03   0.115E+02 -.816E+00 0.407E+01
   -.449E+03 -.270E+03 0.319E+03   0.460E+03 0.268E+03 -.326E+03   -.115E+02 0.209E+01 0.663E+01
   0.144E+03 -.123E+03 0.236E+03   -.155E+03 0.127E+03 -.240E+03   0.105E+02 -.436E+01 0.450E+01
   0.415E+03 -.519E+02 0.342E+03   -.416E+03 0.568E+02 -.344E+03   0.695E+00 -.493E+01 0.205E+01
   0.191E+03 -.841E+02 -.948E+02   -.194E+03 0.786E+02 0.987E+02   0.387E+01 0.544E+01 -.399E+01
   -.957E+02 0.221E+03 -.138E+03   0.951E+02 -.217E+03 0.138E+03   0.625E+00 -.344E+01 -.356E-01
   0.436E+00 -.191E+03 -.255E+03   0.180E+01 0.201E+03 0.260E+03   -.225E+01 -.991E+01 -.589E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.111E+01 0.337E+00 0.384E+00
   -.221E+03 0.291E+02 0.134E+03   0.220E+03 -.243E+02 -.135E+03   0.995E+00 -.473E+01 0.726E+00
   -.269E+02 -.299E+03 -.333E+03   0.278E+02 0.310E+03 0.339E+03   -.866E+00 -.107E+02 -.579E+01
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 -----------------------------------------------------------------------------------------------
   -.436E+01 0.201E+02 0.879E+01   0.767E-12 -.227E-12 -.108E-11   0.432E+01 -.201E+02 -.848E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17724      3.87246      3.55754         0.074317     -0.053877      0.057147
     -1.50014     10.52478     10.48400        -0.003814     -0.003518     -0.008299
      5.39329      6.67525      6.09393         0.011346     -0.008446      0.008496
      1.76343      5.48908     10.40787         0.033936      0.021763      0.023414
      8.54901      1.56567      6.11172        -0.000380      0.026075      0.019951
     -1.41906     10.74863      7.31403         0.027045     -0.002879      0.010674
      5.39007      6.66014      2.90399        -0.005424     -0.002089     -0.012242
      1.55039      5.49734      7.29268        -0.004081      0.007660     -0.006820
      8.49517      1.41395      2.99900        -0.011302     -0.012145     -0.006518
     -1.41273      2.69437      1.56518        -0.095130     -0.037635     -0.010526
     -1.41329      5.43106     10.49647        -0.000882     -0.028471      0.008654
      3.00725      8.22815      7.18376        -0.009709     -0.001438     -0.004396
      5.41086      1.55858      6.23583         0.008358      0.009874     -0.022317
     10.86649      0.21680     11.78151         0.002492      0.027659     -0.002080
     10.02851      4.19882      2.80117         0.009221     -0.034042      0.011286
     -2.89691      8.12264      7.15430        -0.010318      0.028874      0.026585
      4.07638      3.94507      2.81092        -0.009982      0.009143     -0.011987
      5.29161      9.42294      1.65955         0.005945     -0.039408     -0.053073
     -3.67085     11.94274      1.52564        -0.069530      0.011279     -0.004067
      1.49350     10.83112     10.66176        -0.010546      0.020322     -0.024396
      8.51954      9.31859     11.84686        -0.011459      0.002020     -0.026082
      1.72262      2.77495     11.74740        -0.014984      0.035746     -0.042222
      8.42766      6.73078      6.24965         0.005735      0.007453      0.004363
     -1.50152      5.34712      7.31786        -0.007355     -0.015964      0.005538
      8.47064      9.34003      1.61188         0.009500      0.029759      0.016856
     -3.76442     12.02714     11.71751         0.002244      0.012304     -0.012669
      5.46892      1.19837      3.00457         0.008858      0.011889      0.011076
      5.39351      9.47107     11.78344         0.008052     -0.006545      0.007023
      3.13336      8.19391     10.42787         0.002486     -0.004216      0.000551
     10.12850      4.12640      6.04859         0.008531      0.010269      0.009899
     -1.28271      2.65725     11.68468        -0.000134      0.010773     -0.021857
      1.58670     10.91859      7.39183         0.004428     -0.020398      0.006646
     -3.01432      7.97616     10.40419         0.013660      0.015884     -0.028003
      1.61086      2.57045      1.65375         0.023709     -0.008920     -0.000894
     10.86428      0.14669      1.70387         0.017762      0.026467     -0.016327
      8.39138      6.76250      2.97899        -0.008481      0.022353      0.048502
      3.79917      4.11765      6.03661         0.006010     -0.003044      0.003571
     11.68009      1.27458      2.30376         0.016866     -0.000208     -0.003285
     -2.24036      9.16757     11.06338         0.010548     -0.000440      0.006640
      0.23574      5.86011     10.67692        -0.021743      0.017909      0.013706
     -1.91911      6.65733      6.72030         0.017108     -0.030794     -0.009654
      1.82932      6.98689      6.83935         0.005566      0.008111     -0.009322
      7.07994      1.96877      6.51119        -0.000804     -0.005687      0.018028
      4.92576     10.80419     11.26395         0.006932     -0.007119     -0.014571
      7.03068      9.69745      1.91153         0.007522     -0.007240     -0.000312
     -4.81754     10.92556     11.57003        -0.006424     -0.019692     -0.006255
      8.79345      2.93306      2.56007        -0.004410      0.005800      0.013459
      4.55201      5.32036      6.62628         0.001484      0.000476      0.004296
      5.00782      2.50355      2.35550        -0.011880      0.022176      0.001349
      2.26276      9.24809     11.05191         0.008727     -0.012816      0.019931
      0.17554     10.85278      6.77619        -0.016982      0.004305     -0.000745
      9.27780      5.19029      6.67147         0.017718     -0.021548     -0.005086
      0.11950      2.59230     11.06892         0.017844      0.001151     -0.005995
      2.18804      1.20174      2.05379        -0.005625     -0.019490      0.033388
      6.99232      6.72913      2.35018        -0.006960     -0.017357     -0.006914
     11.50071      4.06204      2.02654        -0.028772      0.001985     -0.014118
     -2.56639     11.73715     10.78655        -0.000047     -0.003401     -0.000526
     -1.91360      4.01277     11.35658         0.010654     -0.016086      0.004202
     -2.26218      4.16066      6.57227        -0.003241      0.010852     -0.002266
      4.51538      7.94358      6.45780        -0.004719      0.019445      0.013991
      4.85229      0.16488      7.05170        -0.003025     -0.015715      0.020458
      4.60134      8.31069     11.03348         0.000836      0.006079     -0.006752
      4.74671      8.04275      2.47214         0.001934     -0.021876      0.010530
     -2.16811     12.02781      2.39551         0.012492      0.008240      0.016616
     -4.49504      7.97010      6.67599         0.009840     -0.005416      0.002471
      2.36796      4.25630     11.19641        -0.004410      0.009901      0.006233
      2.46196      3.68763      2.23392        -0.000771      0.028161     -0.020716
      9.28501      0.10215     11.25415         0.001614      0.000426      0.006366
      8.97130      8.19233      2.57753         0.005251      0.022469     -0.017862
      9.09308      0.28216      6.99269         0.011933     -0.012642     -0.002835
      2.30173      4.33191      6.40173         0.007600     -0.005016      0.015141
     -4.48639      8.16662     10.76171        -0.002061     -0.006318      0.001357
      9.37478      0.32544      2.15283        -0.007475      0.004972      0.001132
      0.20609      2.68291      2.21385        -0.001403      0.030616      0.012227
     -0.13243     10.73371     11.22208        -0.009312     -0.005163      0.010459
     -2.49141      6.69987     11.03061        -0.020537      0.010140      0.022784
     -0.02316      5.04795      7.01228        -0.000795      0.002976     -0.006996
      2.43667      9.83609      6.76386        -0.001901      0.005449      0.002277
      4.30203      2.84952      6.68357         0.003727     -0.002891      0.005698
      6.83883      9.20232     11.42383         0.026606     -0.002435     -0.007469
      4.43520     10.81914      2.24048        -0.030988      0.009921      0.026301
      2.59389      1.34031     11.25662        -0.018076      0.008489     -0.030310
      9.28465      5.73993      2.33063         0.007464     -0.009495     -0.015752
      6.81214      6.61126      6.78513        -0.011740     -0.000504     -0.006633
      6.96458      0.96340      2.62904         0.015753     -0.007622     -0.026814
     -2.06147      9.50557      6.58317        -0.006586     -0.008802     -0.016624
      2.70827      6.79031     10.86114        -0.015068     -0.002359      0.010990
      4.74398      5.39121      2.20078         0.007946     -0.009977      0.017729
     11.73376      1.59458     11.16332        -0.015222     -0.002474     -0.019096
     -4.46345     10.42867      1.85693         0.000210      0.020902     -0.022733
      9.66774      2.72453      6.50216         0.007321     -0.007915     -0.006324
     -1.17408      2.47052     13.18740         0.015747     -0.011359     -0.010846
     -1.33746     10.43597      8.90340        -0.003835      0.005256      0.015640
     -1.78685      5.17060      8.78306         0.013280      0.012042     -0.003088
      3.25673      8.29268      8.93717        -0.020292     -0.010561      0.006076
      5.29080      1.22788      4.50151         0.009593     -0.007407      0.016241
      5.13689      9.28981     13.26213         0.013036      0.010708      0.024850
     -3.24929     12.06652     13.15132        -0.032778      0.029550      0.010372
     10.27131      4.21135      4.56184         0.012926      0.005328     -0.003626
      5.48806      6.50550      4.49302         0.004683     -0.000738     -0.010313
     -2.78288      8.00249      8.92125         0.019026     -0.003338      0.000329
      1.97136      5.24993      8.81334        -0.001820      0.019951      0.012168
      3.89170      4.04292      4.54084        -0.012305      0.000597     -0.007090
     10.90553      0.15025      0.19707         0.009104     -0.014879     -0.007701
      8.63962      8.81992      0.19367        -0.008963     -0.003857      0.005000
      8.78135      1.16107      4.56547        -0.010402     -0.006878     -0.021381
      1.52955     10.81363      8.88728         0.006149     -0.002457      0.005134
      1.61043      2.67662      0.13882        -0.004941     -0.047519     -0.011925
      8.40040      6.71845      4.46736         0.001147     -0.011420     -0.017090
 -----------------------------------------------------------------------------------
    total drift:                               -0.041712      0.015515      0.311145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40870088 eV

  energy  without entropy=    -1006.40870088  energy(sigma->0) =    -1006.40870088
 
 d Force = 0.2354180E-02[ 0.114E-02, 0.357E-02]  d Energy = 0.2551782E-02-0.198E-03
 d Force = 0.2370952E+01[ 0.237E+01, 0.237E+01]  d Ewald  = 0.3019890E+01-0.649E+00


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


    POTLOK:  cpu time      2.1970: real time      2.2053


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


 stress matrix after NEB project (eV)
      0.01171     -0.12237     -0.01161
     -0.12209      0.05064      0.00138
     -0.01093      0.00009     -0.51110
  FORCES: max atom, RMS     0.108127    0.029596
  FORCE total and by dimension    0.308986    0.095130
  Stress total and by dimension    0.542279    0.511105
 Conjugate gradient step on ions:
 trial-energy change:   -0.002552  1 .order   -0.002373   -0.003593   -0.001154
  (g-gl).g = 0.111E-01      g.g   = 0.112E-01  gl.gl    = 0.873E-02
 g(Force)  = 0.111E-01   g(Stress)= 0.558E-04 ortho     = 0.102E-03
 gamma     =   1.27213
 trial     =   0.31697
 opt step  =   0.41246  (harmonic =   0.46701) maximal distance =0.00402410
 next E    = -1006.408880   (d E  =  -0.00273)


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


    WAVPRE:  cpu time      0.0182: real time      0.0185
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43005.59 KBytes
  max/ min on nodes  :       1482.50        918.91

    ORTHCH:  cpu time      0.1566: real time      0.1570
    POTLOK:  cpu time      2.2852: real time      2.2912
    EDDIAG:  cpu time      0.4740: real time      0.4755
     LOOP+:  cpu time    492.0119: real time    493.3387


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.5966: real time      2.6035
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6040: real time      2.6108

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.1466482E-03  (-0.1397166E-01)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719404 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58856738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32957411
  PAW double counting   =     84724.22935660   -92157.66623308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80924368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40855422 eV

  energy without entropy =    -1006.40855422  energy(sigma->0) =    -1006.40855422


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




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


    TRIAL :  cpu time      2.9285: real time      2.9365
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9297: real time      2.9378

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.4223985E-03  (-0.4223968E-03)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719404 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58856738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32957411
  PAW double counting   =     84724.22935660   -92157.66623308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80966608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40897662 eV

  energy without entropy =    -1006.40897662  energy(sigma->0) =    -1006.40897662


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




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


    TRIAL :  cpu time      3.2416: real time      3.2506
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2430: real time      3.2522

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.3160087E-04  (-0.3160279E-04)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719404 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58856738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32957411
  PAW double counting   =     84724.22935660   -92157.66623308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80969768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900822 eV

  energy without entropy =    -1006.40900822  energy(sigma->0) =    -1006.40900822


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




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


    TRIAL :  cpu time      3.1945: real time      3.2031
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1957: real time      3.2044

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.2178582E-05  (-0.2178250E-05)
 number of electron     771.0000136 magnetization       1.0000000
 augmentation part      164.1719404 magnetization       0.0283886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58856738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32957411
  PAW double counting   =     84724.22935660   -92157.66623308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80969986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40901040 eV

  energy without entropy =    -1006.40901040  energy(sigma->0) =    -1006.40901040


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




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


    TRIAL :  cpu time      3.1946: real time      3.2032
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      3.3467: real time      3.3559

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.4396134E-06  (-0.4391436E-06)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1713876 magnetization       0.0285547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58856738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32957411
  PAW double counting   =     84724.22935660   -92157.66623308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80970030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40901084 eV

  energy without entropy =    -1006.40901084  energy(sigma->0) =    -1006.40901084


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




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


    POTLOK:  cpu time      0.4823: real time      0.4838
    SETDIJ:  cpu time      1.7719: real time      1.7763
    TRIAL :  cpu time      1.9451: real time      1.9507
    CORREC:  cpu time      3.0794: real time      3.0876
    CHARGE:  cpu time      0.1415: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4211: real time      7.4419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4422620E-04  (-0.5917365E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1718571 magnetization       0.0285891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.61786604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32374041
  PAW double counting   =     84722.64305536   -92156.06154231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.79291323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40896661 eV

  energy without entropy =    -1006.40896661  energy(sigma->0) =    -1006.40896661


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




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


    POTLOK:  cpu time      0.4225: real time      0.4235
    SETDIJ:  cpu time      1.8082: real time      1.8129
    TRIAL :  cpu time      1.7262: real time      1.7343
    CORREC:  cpu time      3.0685: real time      3.0762
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.1655: real time      7.1873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6302100E-05  (-0.2536843E-04)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1717824 magnetization       0.0286818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.68795822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32695341
  PAW double counting   =     84722.73122998   -92156.19083550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.68492179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40897291 eV

  energy without entropy =    -1006.40897291  energy(sigma->0) =    -1006.40897291


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




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


    POTLOK:  cpu time      0.4092: real time      0.4102
    SETDIJ:  cpu time      1.8414: real time      1.8458
    TRIAL :  cpu time      1.7311: real time      1.7355
    CORREC:  cpu time      3.0713: real time      3.0788
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.1919: real time      7.2097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2432105E-04  (-0.7682800E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1719492 magnetization       0.0286301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.57737312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32564273
  PAW double counting   =     84722.64122122   -92156.06795970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.82708758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899723 eV

  energy without entropy =    -1006.40899723  energy(sigma->0) =    -1006.40899723


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




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


    POTLOK:  cpu time      0.4113: real time      0.4123
    SETDIJ:  cpu time      1.8388: real time      1.8431
    TRIAL :  cpu time      1.8501: real time      1.8552
    CORREC:  cpu time      3.3781: real time      3.3866
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.6415: real time      7.6644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4346613E-05  (-0.2468334E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1719150 magnetization       0.0285761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.59538068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32715652
  PAW double counting   =     84722.67983409   -92156.12032484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.79684589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900158 eV

  energy without entropy =    -1006.40900158  energy(sigma->0) =    -1006.40900158


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




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


    POTLOK:  cpu time      0.4864: real time      0.4875
    SETDIJ:  cpu time      1.8063: real time      1.8106
    TRIAL :  cpu time      1.7890: real time      1.7935
    CORREC:  cpu time      3.1126: real time      3.1202
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3337: real time      7.3517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9452924E-06  (-0.1134635E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1717828 magnetization       0.0285423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.59745452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32742148
  PAW double counting   =     84722.69304063   -92156.13353764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.79503170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900252 eV

  energy without entropy =    -1006.40900252  energy(sigma->0) =    -1006.40900252


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




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


    POTLOK:  cpu time      0.4184: real time      0.4194
    SETDIJ:  cpu time      1.8359: real time      1.8402
    TRIAL :  cpu time      1.7048: real time      1.7092
    CORREC:  cpu time      3.0893: real time      3.0969
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1876: real time      7.2053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3711466E-06  (-0.8724691E-06)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1718124 magnetization       0.0285534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58636364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32705913
  PAW double counting   =     84722.69288175   -92156.12530013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.81383923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900290 eV

  energy without entropy =    -1006.40900290  energy(sigma->0) =    -1006.40900290


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




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


    POTLOK:  cpu time      0.4106: real time      0.4116
    SETDIJ:  cpu time      1.8141: real time      1.8184
    TRIAL :  cpu time      1.7890: real time      1.7935
    CORREC:  cpu time      3.1092: real time      3.1168
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2620: real time      7.2868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5118927E-06  (-0.1956320E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716951 magnetization       0.0285843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.59596563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32742287
  PAW double counting   =     84722.71164240   -92156.14842805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80023421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900341 eV

  energy without entropy =    -1006.40900341  energy(sigma->0) =    -1006.40900341


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




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


    POTLOK:  cpu time      0.4088: real time      0.4098
    SETDIJ:  cpu time      1.8708: real time      1.8752
    TRIAL :  cpu time      1.8279: real time      1.8325
    CORREC:  cpu time      3.2575: real time      3.2655
    CHARGE:  cpu time      0.1638: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.5300: real time      7.5484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327593E-05  (-0.1106174E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1717558 magnetization       0.0285624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58697025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32702220
  PAW double counting   =     84722.72979352   -92156.16038145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.81502897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900573 eV

  energy without entropy =    -1006.40900573  energy(sigma->0) =    -1006.40900573


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




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


    POTLOK:  cpu time      0.5001: real time      0.5013
    SETDIJ:  cpu time      1.8073: real time      1.8116
    TRIAL :  cpu time      1.7786: real time      1.7831
    CORREC:  cpu time      3.1573: real time      3.1650
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3828: real time      7.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097011E-05  (-0.1923547E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1715576 magnetization       0.0285114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.59682022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32735922
  PAW double counting   =     84722.74737686   -92156.18405127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.79943063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900683 eV

  energy without entropy =    -1006.40900683  energy(sigma->0) =    -1006.40900683


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




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


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.8428: real time      1.8471
    TRIAL :  cpu time      1.6960: real time      1.7003
    CORREC:  cpu time      3.1007: real time      3.1083
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2123: real time      7.2301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331951E-05  (-0.1832571E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1715837 magnetization       0.0284643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.55508736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32567499
  PAW double counting   =     84722.73277949   -92156.15061298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.85832151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900816 eV

  energy without entropy =    -1006.40900816  energy(sigma->0) =    -1006.40900816


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




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


    POTLOK:  cpu time      0.4112: real time      0.4121
    SETDIJ:  cpu time      1.8264: real time      1.8307
    TRIAL :  cpu time      1.8136: real time      1.8182
    CORREC:  cpu time      3.1113: real time      3.1189
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3056: real time      7.3237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8860807E-06  (-0.1865004E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1717628 magnetization       0.0284651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.55431501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32561134
  PAW double counting   =     84722.77861072   -92156.19967141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.85580389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900905 eV

  energy without entropy =    -1006.40900905  energy(sigma->0) =    -1006.40900905


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4113: real time      0.4122
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time      1.7299: real time      1.7343
    CORREC:  cpu time      3.4490: real time      3.4605
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.6249: real time      7.6467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377513E-05  (-0.1168091E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1717890 magnetization       0.0285250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.58557939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32685477
  PAW double counting   =     84722.84383213   -92156.28299995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80767720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40901043 eV

  energy without entropy =    -1006.40901043  energy(sigma->0) =    -1006.40901043


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4399
    SETDIJ:  cpu time      1.8325: real time      1.8369
    TRIAL :  cpu time      1.7908: real time      1.7954
    CORREC:  cpu time      3.1319: real time      3.1396
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3398: real time      7.3581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171255E-05  (-0.2398054E-06)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1717118 magnetization       0.0285515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.59219287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32721343
  PAW double counting   =     84722.86911049   -92156.31208450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.79761737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40901160 eV

  energy without entropy =    -1006.40901160  energy(sigma->0) =    -1006.40901160


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.8134: real time      1.8176
    TRIAL :  cpu time      1.6996: real time      1.7039
    CORREC:  cpu time      3.1208: real time      3.1285
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1960: real time      7.2137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2013257E-06  (-0.1384609E-06)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716722 magnetization       0.0285590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.57936843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32676499
  PAW double counting   =     84722.85861444   -92156.29476048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.81682153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40901180 eV

  energy without entropy =    -1006.40901180  energy(sigma->0) =    -1006.40901180


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      1.8334: real time      1.8378
    TRIAL :  cpu time      1.7833: real time      1.7879
    CORREC:  cpu time      3.1225: real time      3.1301
    EDDIAG:  cpu time      0.4987: real time      0.4998
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.8114: real time      7.8310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4349567E-07  (-0.8907818E-07)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716879 magnetization       0.0285532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38427567
  Ewald energy   TEWEN  =     -5710.56455807
  -Hartree energ DENC   =    -64055.57299683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32654312
  PAW double counting   =     84722.85207200   -92156.28469611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.82649324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40901184 eV

  energy without entropy =    -1006.40901184  energy(sigma->0) =    -1006.40901184


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


  average scaling for gradient   0.4660


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5243       2 -52.8144       3 -52.0688       4 -52.4969       5 -53.3509
       6 -52.1535       7 -52.3024       8 -53.2095       9 -53.4630      10-104.5570
      11-105.3538      12-105.1300      13-105.1298      14-104.7153      15-105.0709
      16-104.4590      17-105.2374      18-105.5382      19-105.8031      20-104.5985
      21-106.0782      22-105.0609      23-104.4867      24 -85.6576      25 -85.5740
      26 -85.1315      27 -85.0926      28 -85.3858      29 -85.4329      30 -85.6498
      31 -84.2849      32 -85.0804      33 -84.9249      34 -84.4161      35 -84.8683
      36 -85.4238      37 -85.1054      38-124.8541      39-125.7658      40-124.0653
      41-125.3262      42-124.2477      43-124.2809      44-125.2217      45-125.5822
      46-125.4343      47-124.9850      48-125.5820      49-125.2072      50-125.2235
      51-125.5557      52-125.3274      53-124.5988      54-124.8835      55-125.8852
      56-122.6002      57-125.7885      58-124.6341      59-126.7762      60-123.6102
      61-123.6401      62-126.5953      63-123.8589      64-125.1545      65-122.3416
      66-123.7740      67-124.6302      68-122.4734      69-126.6788      70-125.8189
      71-125.8117      72-125.2290      73-125.8024      74-124.5753      75-123.8904
      76-125.0145      77-126.2551      78-125.0539      79-125.0770      80-125.5334
      81-125.0516      82-125.0946      83-125.3244      84-123.5095      85-125.9698
      86-123.5548      87-125.8579      88-123.8510      89-124.5220      90-125.5985
      91-126.2544      92-124.6007      93-124.8024      94-125.5122      95-125.3505
      96-125.1227      97-125.4594      98-125.3413      99-125.5071     100-124.5894
     101-124.9582     102-124.9873     103-125.1926     104-124.9808     105-125.6677
     106-125.3944     107-125.0587     108-124.7713     109-125.2628
 
 
 
 E-fermi :   1.2198     XC(G=0):  -6.8351     alpha+bet : -6.3180

 Fermi energy:         1.2198100064

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4117      1.00000
      2    -139.2966      1.00000
      3    -139.1540      1.00000
      4    -138.7499      1.00000
      5    -138.4367      1.00000
      6    -138.2363      1.00000
      7    -138.0871      1.00000
      8    -138.0017      1.00000
      9    -113.8699      1.00000
     10    -106.9022      1.00000
     11    -106.6285      1.00000
     12    -106.3640      1.00000
     13    -106.1777      1.00000
     14    -106.0590      1.00000
     15    -105.9542      1.00000
     16    -105.9531      1.00000
     17    -105.8954      1.00000
     18    -105.8854      1.00000
     19    -105.5387      1.00000
     20    -105.4197      1.00000
     21    -105.3794      1.00000
     22    -105.3100      1.00000
     23    -105.2827      1.00000
     24     -93.6508      1.00000
     25     -93.6353      1.00000
     26     -93.6070      1.00000
     27     -93.5449      1.00000
     28     -93.5288      1.00000
     29     -93.4709      1.00000
     30     -93.4097      1.00000
     31     -93.3731      1.00000
     32     -93.3297      1.00000
     33     -93.0014      1.00000
     34     -92.9751      1.00000
     35     -92.9178      1.00000
     36     -92.6957      1.00000
     37     -92.6567      1.00000
     38     -92.6059      1.00000
     39     -92.5092      1.00000
     40     -92.4422      1.00000
     41     -92.4015      1.00000
     42     -92.3573      1.00000
     43     -92.3095      1.00000
     44     -92.2727      1.00000
     45     -92.2397      1.00000
     46     -92.2164      1.00000
     47     -92.1629      1.00000
     48     -69.8411      1.00000
     49     -69.7886      1.00000
     50     -69.7104      1.00000
     51     -66.6445      1.00000
     52     -66.6325      1.00000
     53     -66.6175      1.00000
     54     -66.3735      1.00000
     55     -66.3528      1.00000
     56     -66.3444      1.00000
     57     -66.1207      1.00000
     58     -66.0983      1.00000
     59     -66.0572      1.00000
     60     -65.9379      1.00000
     61     -65.9034      1.00000
     62     -65.8781      1.00000
     63     -65.8174      1.00000
     64     -65.7991      1.00000
     65     -65.7507      1.00000
     66     -65.7243      1.00000
     67     -65.7168      1.00000
     68     -65.6833      1.00000
     69     -65.6735      1.00000
     70     -65.6632      1.00000
     71     -65.6499      1.00000
     72     -65.6462      1.00000
     73     -65.6431      1.00000
     74     -65.6400      1.00000
     75     -65.6207      1.00000
     76     -65.5771      1.00000
     77     -65.5655      1.00000
     78     -65.3084      1.00000
     79     -65.2812      1.00000
     80     -65.2092      1.00000
     81     -65.2004      1.00000
     82     -65.1553      1.00000
     83     -65.1393      1.00000
     84     -65.1277      1.00000
     85     -65.0948      1.00000
     86     -65.0885      1.00000
     87     -65.0682      1.00000
     88     -65.0546      1.00000
     89     -65.0519      1.00000
     90     -65.0137      1.00000
     91     -64.9663      1.00000
     92     -64.9471      1.00000
     93     -25.4702      1.00000
     94     -25.3959      1.00000
     95     -25.2486      1.00000
     96     -24.5906      1.00000
     97     -24.5492      1.00000
     98     -24.5234      1.00000
     99     -24.4599      1.00000
    100     -24.3812      1.00000
    101     -24.2951      1.00000
    102     -24.2584      1.00000
    103     -24.2020      1.00000
    104     -24.1032      1.00000
    105     -23.7772      1.00000
    106     -23.6286      1.00000
    107     -23.2515      1.00000
    108     -22.9213      1.00000
    109     -22.8780      1.00000
    110     -22.8052      1.00000
    111     -22.7409      1.00000
    112     -22.6635      1.00000
    113     -22.6297      1.00000
    114     -22.4865      1.00000
    115     -22.4380      1.00000
    116     -22.4141      1.00000
    117     -22.3876      1.00000
    118     -22.3318      1.00000
    119     -22.2739      1.00000
    120     -22.2573      1.00000
    121     -22.1659      1.00000
    122     -22.1583      1.00000
    123     -22.1454      1.00000
    124     -22.1152      1.00000
    125     -22.1004      1.00000
    126     -22.0618      1.00000
    127     -21.9926      1.00000
    128     -21.9556      1.00000
    129     -21.9422      1.00000
    130     -21.9118      1.00000
    131     -21.9007      1.00000
    132     -21.8818      1.00000
    133     -21.8683      1.00000
    134     -21.7960      1.00000
    135     -21.7622      1.00000
    136     -21.7512      1.00000
    137     -21.6877      1.00000
    138     -21.6850      1.00000
    139     -21.6379      1.00000
    140     -21.6318      1.00000
    141     -21.5552      1.00000
    142     -21.5058      1.00000
    143     -21.4739      1.00000
    144     -21.3572      1.00000
    145     -21.3143      1.00000
    146     -21.2796      1.00000
    147     -21.2731      1.00000
    148     -21.2041      1.00000
    149     -21.1491      1.00000
    150     -21.0957      1.00000
    151     -20.7159      1.00000
    152     -20.6997      1.00000
    153     -20.5736      1.00000
    154     -20.4871      1.00000
    155     -20.4419      1.00000
    156     -20.2233      1.00000
    157     -20.1856      1.00000
    158     -20.1133      1.00000
    159     -20.0998      1.00000
    160     -19.8767      1.00000
    161     -19.8178      1.00000
    162     -18.6789      1.00000
    163     -18.5534      1.00000
    164     -18.4061      1.00000
    165     -13.8676      1.00000
    166     -13.5217      1.00000
    167     -13.4193      1.00000
    168     -12.7345      1.00000
    169     -12.5436      1.00000
    170     -12.3872      1.00000
    171     -12.2466      1.00000
    172     -11.7141      1.00000
    173     -11.6136      1.00000
    174     -11.5638      1.00000
    175     -11.5169      1.00000
    176     -11.3055      1.00000
    177     -11.1588      1.00000
    178     -10.9173      1.00000
    179     -10.7762      1.00000
    180     -10.5922      1.00000
    181     -10.4707      1.00000
    182     -10.4306      1.00000
    183     -10.1671      1.00000
    184     -10.1308      1.00000
    185     -10.0680      1.00000
    186     -10.0173      1.00000
    187      -9.9362      1.00000
    188      -9.8617      1.00000
    189      -9.7958      1.00000
    190      -9.7330      1.00000
    191      -9.6720      1.00000
    192      -9.6151      1.00000
    193      -9.5900      1.00000
    194      -9.4869      1.00000
    195      -9.4206      1.00000
    196      -9.3891      1.00000
    197      -9.3199      1.00000
    198      -9.2075      1.00000
    199      -9.1692      1.00000
    200      -9.1443      1.00000
    201      -9.0709      1.00000
    202      -9.0284      1.00000
    203      -9.0006      1.00000
    204      -8.9486      1.00000
    205      -8.8737      1.00000
    206      -8.7845      1.00000
    207      -8.7399      1.00000
    208      -8.6865      1.00000
    209      -8.6571      1.00000
    210      -8.6110      1.00000
    211      -8.5561      1.00000
    212      -8.5491      1.00000
    213      -8.4909      1.00000
    214      -8.4614      1.00000
    215      -8.3916      1.00000
    216      -8.3396      1.00000
    217      -8.2360      1.00000
    218      -8.1790      1.00000
    219      -7.9344      1.00000
    220      -7.8832      1.00000
    221      -7.7324      1.00000
    222      -7.6874      1.00000
    223      -7.6672      1.00000
    224      -7.5145      1.00000
    225      -7.3916      1.00000
    226      -7.3563      1.00000
    227      -7.2451      1.00000
    228      -7.1999      1.00000
    229      -7.0164      1.00000
    230      -6.9150      1.00000
    231      -6.8707      1.00000
    232      -6.8540      1.00000
    233      -6.8086      1.00000
    234      -6.8032      1.00000
    235      -6.7060      1.00000
    236      -6.6950      1.00000
    237      -6.6312      1.00000
    238      -6.5650      1.00000
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    240      -6.5409      1.00000
    241      -6.5165      1.00000
    242      -6.4393      1.00000
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    249      -6.2844      1.00000
    250      -6.2611      1.00000
    251      -6.2564      1.00000
    252      -6.2255      1.00000
    253      -6.1863      1.00000
    254      -6.1782      1.00000
    255      -6.1328      1.00000
    256      -6.0987      1.00000
    257      -6.0833      1.00000
    258      -6.0280      1.00000
    259      -6.0163      1.00000
    260      -5.9763      1.00000
    261      -5.9457      1.00000
    262      -5.9116      1.00000
    263      -5.8384      1.00000
    264      -5.7774      1.00000
    265      -5.7491      1.00000
    266      -5.7131      1.00000
    267      -5.6632      1.00000
    268      -5.6555      1.00000
    269      -5.6260      1.00000
    270      -5.5731      1.00000
    271      -5.5376      1.00000
    272      -5.4809      1.00000
    273      -5.4434      1.00000
    274      -5.4021      1.00000
    275      -5.3822      1.00000
    276      -5.2825      1.00000
    277      -5.2448      1.00000
    278      -5.2260      1.00000
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    280      -5.1985      1.00000
    281      -5.1565      1.00000
    282      -5.1365      1.00000
    283      -5.1261      1.00000
    284      -5.1087      1.00000
    285      -5.0622      1.00000
    286      -5.0231      1.00000
    287      -5.0025      1.00000
    288      -4.9855      1.00000
    289      -4.9343      1.00000
    290      -4.9260      1.00000
    291      -4.8990      1.00000
    292      -4.8896      1.00000
    293      -4.8642      1.00000
    294      -4.8174      1.00000
    295      -4.7913      1.00000
    296      -4.7753      1.00000
    297      -4.7420      1.00000
    298      -4.7288      1.00000
    299      -4.6730      1.00000
    300      -4.6641      1.00000
    301      -4.6317      1.00000
    302      -4.6082      1.00000
    303      -4.5731      1.00000
    304      -4.5638      1.00000
    305      -4.5214      1.00000
    306      -4.5049      1.00000
    307      -4.4730      1.00000
    308      -4.4564      1.00000
    309      -4.4410      1.00000
    310      -4.4084      1.00000
    311      -4.3941      1.00000
    312      -4.3839      1.00000
    313      -4.3604      1.00000
    314      -4.3393      1.00000
    315      -4.3132      1.00000
    316      -4.2841      1.00000
    317      -4.2359      1.00000
    318      -4.2061      1.00000
    319      -4.1518      1.00000
    320      -4.1260      1.00000
    321      -4.1073      1.00000
    322      -4.0913      1.00000
    323      -4.0699      1.00000
    324      -4.0550      1.00000
    325      -4.0256      1.00000
    326      -4.0127      1.00000
    327      -3.9990      1.00000
    328      -3.9651      1.00000
    329      -3.9296      1.00000
    330      -3.9164      1.00000
    331      -3.9006      1.00000
    332      -3.8942      1.00000
    333      -3.8815      1.00000
    334      -3.8621      1.00000
    335      -3.8315      1.00000
    336      -3.8107      1.00000
    337      -3.7977      1.00000
    338      -3.7592      1.00000
    339      -3.7422      1.00000
    340      -3.7325      1.00000
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    520       9.9005      0.00000
 Fermi energy:         1.2198100064

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4120      1.00000
      2    -139.2969      1.00000
      3    -139.1539      1.00000
      4    -138.7499      1.00000
      5    -138.4367      1.00000
      6    -138.2364      1.00000
      7    -138.0871      1.00000
      8    -138.0018      1.00000
      9    -113.8264      1.00000
     10    -106.9022      1.00000
     11    -106.6285      1.00000
     12    -106.3639      1.00000
     13    -106.1777      1.00000
     14    -106.0590      1.00000
     15    -105.9542      1.00000
     16    -105.9531      1.00000
     17    -105.8955      1.00000
     18    -105.8854      1.00000
     19    -105.5387      1.00000
     20    -105.4197      1.00000
     21    -105.3794      1.00000
     22    -105.3100      1.00000
     23    -105.2827      1.00000
     24     -93.6510      1.00000
     25     -93.6357      1.00000
     26     -93.6073      1.00000
     27     -93.5450      1.00000
     28     -93.5289      1.00000
     29     -93.4710      1.00000
     30     -93.4097      1.00000
     31     -93.3731      1.00000
     32     -93.3296      1.00000
     33     -93.0014      1.00000
     34     -92.9752      1.00000
     35     -92.9178      1.00000
     36     -92.6957      1.00000
     37     -92.6567      1.00000
     38     -92.6059      1.00000
     39     -92.5095      1.00000
     40     -92.4426      1.00000
     41     -92.4019      1.00000
     42     -92.3573      1.00000
     43     -92.3095      1.00000
     44     -92.2728      1.00000
     45     -92.2397      1.00000
     46     -92.2165      1.00000
     47     -92.1628      1.00000
     48     -69.7585      1.00000
     49     -69.7453      1.00000
     50     -69.6620      1.00000
     51     -66.6445      1.00000
     52     -66.6325      1.00000
     53     -66.6175      1.00000
     54     -66.3735      1.00000
     55     -66.3527      1.00000
     56     -66.3444      1.00000
     57     -66.1207      1.00000
     58     -66.0983      1.00000
     59     -66.0571      1.00000
     60     -65.9379      1.00000
     61     -65.9034      1.00000
     62     -65.8781      1.00000
     63     -65.8175      1.00000
     64     -65.7987      1.00000
     65     -65.7507      1.00000
     66     -65.7242      1.00000
     67     -65.7168      1.00000
     68     -65.6833      1.00000
     69     -65.6735      1.00000
     70     -65.6634      1.00000
     71     -65.6499      1.00000
     72     -65.6463      1.00000
     73     -65.6431      1.00000
     74     -65.6400      1.00000
     75     -65.6207      1.00000
     76     -65.5771      1.00000
     77     -65.5659      1.00000
     78     -65.3084      1.00000
     79     -65.2811      1.00000
     80     -65.2092      1.00000
     81     -65.2004      1.00000
     82     -65.1553      1.00000
     83     -65.1393      1.00000
     84     -65.1277      1.00000
     85     -65.0948      1.00000
     86     -65.0885      1.00000
     87     -65.0682      1.00000
     88     -65.0546      1.00000
     89     -65.0519      1.00000
     90     -65.0137      1.00000
     91     -64.9663      1.00000
     92     -64.9471      1.00000
     93     -25.4690      1.00000
     94     -25.3933      1.00000
     95     -25.2486      1.00000
     96     -24.5871      1.00000
     97     -24.5490      1.00000
     98     -24.5217      1.00000
     99     -24.4536      1.00000
    100     -24.3794      1.00000
    101     -24.2949      1.00000
    102     -24.2556      1.00000
    103     -24.1974      1.00000
    104     -24.1028      1.00000
    105     -23.7770      1.00000
    106     -23.6285      1.00000
    107     -23.2497      1.00000
    108     -22.9170      1.00000
    109     -22.8733      1.00000
    110     -22.8036      1.00000
    111     -22.7325      1.00000
    112     -22.6628      1.00000
    113     -22.6256      1.00000
    114     -22.4784      1.00000
    115     -22.4371      1.00000
    116     -22.4121      1.00000
    117     -22.3846      1.00000
    118     -22.3309      1.00000
    119     -22.2691      1.00000
    120     -22.2538      1.00000
    121     -22.1601      1.00000
    122     -22.1550      1.00000
    123     -22.1400      1.00000
    124     -22.1147      1.00000
    125     -22.0981      1.00000
    126     -22.0615      1.00000
    127     -21.9922      1.00000
    128     -21.9552      1.00000
    129     -21.9297      1.00000
    130     -21.9051      1.00000
    131     -21.8968      1.00000
    132     -21.8809      1.00000
    133     -21.8547      1.00000
    134     -21.7954      1.00000
    135     -21.7615      1.00000
    136     -21.7460      1.00000
    137     -21.6853      1.00000
    138     -21.6683      1.00000
    139     -21.6375      1.00000
    140     -21.6315      1.00000
    141     -21.5549      1.00000
    142     -21.5056      1.00000
    143     -21.4562      1.00000
    144     -21.3567      1.00000
    145     -21.3137      1.00000
    146     -21.2760      1.00000
    147     -21.2045      1.00000
    148     -21.1730      1.00000
    149     -21.1490      1.00000
    150     -21.0956      1.00000
    151     -20.7120      1.00000
    152     -20.6827      1.00000
    153     -20.5625      1.00000
    154     -20.4861      1.00000
    155     -20.4415      1.00000
    156     -20.2227      1.00000
    157     -20.1798      1.00000
    158     -20.1003      1.00000
    159     -20.0938      1.00000
    160     -19.8763      1.00000
    161     -19.8156      1.00000
    162     -18.6753      1.00000
    163     -18.5534      1.00000
    164     -18.4056      1.00000
    165     -13.8663      1.00000
    166     -13.5205      1.00000
    167     -13.4178      1.00000
    168     -12.7309      1.00000
    169     -12.5408      1.00000
    170     -12.3869      1.00000
    171     -12.2448      1.00000
    172     -11.7131      1.00000
    173     -11.6119      1.00000
    174     -11.5616      1.00000
    175     -11.5143      1.00000
    176     -11.3041      1.00000
    177     -11.1580      1.00000
    178     -10.9159      1.00000
    179     -10.7759      1.00000
    180     -10.5901      1.00000
    181     -10.4686      1.00000
    182     -10.4287      1.00000
    183     -10.1662      1.00000
    184     -10.1254      1.00000
    185     -10.0639      1.00000
    186     -10.0157      1.00000
    187      -9.9347      1.00000
    188      -9.8604      1.00000
    189      -9.7941      1.00000
    190      -9.7293      1.00000
    191      -9.6704      1.00000
    192      -9.6114      1.00000
    193      -9.5879      1.00000
    194      -9.4864      1.00000
    195      -9.4185      1.00000
    196      -9.3868      1.00000
    197      -9.3174      1.00000
    198      -9.2050      1.00000
    199      -9.1683      1.00000
    200      -9.1426      1.00000
    201      -9.0692      1.00000
    202      -9.0262      1.00000
    203      -8.9994      1.00000
    204      -8.9466      1.00000
    205      -8.8688      1.00000
    206      -8.7806      1.00000
    207      -8.7359      1.00000
    208      -8.6827      1.00000
    209      -8.6554      1.00000
    210      -8.6091      1.00000
    211      -8.5545      1.00000
    212      -8.5482      1.00000
    213      -8.4903      1.00000
    214      -8.4606      1.00000
    215      -8.3913      1.00000
    216      -8.3352      1.00000
    217      -8.2291      1.00000
    218      -8.1780      1.00000
    219      -7.9327      1.00000
    220      -7.8619      1.00000
    221      -7.7282      1.00000
    222      -7.6791      1.00000
    223      -7.6665      1.00000
    224      -7.5115      1.00000
    225      -7.3905      1.00000
    226      -7.3429      1.00000
    227      -7.2418      1.00000
    228      -7.1929      1.00000
    229      -7.0160      1.00000
    230      -6.9123      1.00000
    231      -6.8674      1.00000
    232      -6.8515      1.00000
    233      -6.8071      1.00000
    234      -6.7846      1.00000
    235      -6.7023      1.00000
    236      -6.6597      1.00000
    237      -6.6294      1.00000
    238      -6.5619      1.00000
    239      -6.5546      1.00000
    240      -6.5378      1.00000
    241      -6.5128      1.00000
    242      -6.4350      1.00000
    243      -6.4261      1.00000
    244      -6.3855      1.00000
    245      -6.3589      1.00000
    246      -6.3339      1.00000
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    248      -6.2904      1.00000
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    250      -6.2572      1.00000
    251      -6.2521      1.00000
    252      -6.2209      1.00000
    253      -6.1788      1.00000
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    255      -6.1299      1.00000
    256      -6.0863      1.00000
    257      -6.0717      1.00000
    258      -6.0189      1.00000
    259      -6.0106      1.00000
    260      -5.9720      1.00000
    261      -5.9419      1.00000
    262      -5.9093      1.00000
    263      -5.8236      1.00000
    264      -5.7727      1.00000
    265      -5.7424      1.00000
    266      -5.7111      1.00000
    267      -5.6585      1.00000
    268      -5.6490      1.00000
    269      -5.6246      1.00000
    270      -5.5688      1.00000
    271      -5.5346      1.00000
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    276      -5.2809      1.00000
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    288      -4.9802      1.00000
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    300      -4.6622      1.00000
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    411       6.5126      0.00000
    412       6.6154      0.00000
    413       6.6838      0.00000
    414       6.7112      0.00000
    415       6.7634      0.00000
    416       6.8028      0.00000
    417       6.8337      0.00000
    418       6.8479      0.00000
    419       6.8851      0.00000
    420       6.9133      0.00000
    421       6.9483      0.00000
    422       6.9979      0.00000
    423       7.0036      0.00000
    424       7.0274      0.00000
    425       7.0820      0.00000
    426       7.1109      0.00000
    427       7.1126      0.00000
    428       7.1609      0.00000
    429       7.1991      0.00000
    430       7.2054      0.00000
    431       7.2478      0.00000
    432       7.2815      0.00000
    433       7.2894      0.00000
    434       7.3339      0.00000
    435       7.3489      0.00000
    436       7.3687      0.00000
    437       7.3882      0.00000
    438       7.4227      0.00000
    439       7.4391      0.00000
    440       7.4768      0.00000
    441       7.5005      0.00000
    442       7.5522      0.00000
    443       7.5587      0.00000
    444       7.6155      0.00000
    445       7.6212      0.00000
    446       7.6619      0.00000
    447       7.6952      0.00000
    448       7.7213      0.00000
    449       7.7409      0.00000
    450       7.7539      0.00000
    451       7.7819      0.00000
    452       7.8194      0.00000
    453       7.8511      0.00000
    454       7.8909      0.00000
    455       7.9010      0.00000
    456       7.9316      0.00000
    457       7.9580      0.00000
    458       7.9834      0.00000
    459       8.0003      0.00000
    460       8.0251      0.00000
    461       8.0644      0.00000
    462       8.0912      0.00000
    463       8.1159      0.00000
    464       8.1341      0.00000
    465       8.1744      0.00000
    466       8.1899      0.00000
    467       8.2064      0.00000
    468       8.2197      0.00000
    469       8.2819      0.00000
    470       8.3198      0.00000
    471       8.3319      0.00000
    472       8.3779      0.00000
    473       8.3865      0.00000
    474       8.4014      0.00000
    475       8.4550      0.00000
    476       8.4650      0.00000
    477       8.5086      0.00000
    478       8.5219      0.00000
    479       8.5510      0.00000
    480       8.5674      0.00000
    481       8.6313      0.00000
    482       8.6802      0.00000
    483       8.7155      0.00000
    484       8.7382      0.00000
    485       8.7530      0.00000
    486       8.7827      0.00000
    487       8.8085      0.00000
    488       8.8252      0.00000
    489       8.9117      0.00000
    490       8.9237      0.00000
    491       8.9727      0.00000
    492       8.9818      0.00000
    493       9.0268      0.00000
    494       9.0510      0.00000
    495       9.1146      0.00000
    496       9.1269      0.00000
    497       9.1537      0.00000
    498       9.1814      0.00000
    499       9.1988      0.00000
    500       9.2259      0.00000
    501       9.2752      0.00000
    502       9.2966      0.00000
    503       9.3474      0.00000
    504       9.3576      0.00000
    505       9.3663      0.00000
    506       9.4049      0.00000
    507       9.4455      0.00000
    508       9.4602      0.00000
    509       9.4755      0.00000
    510       9.5280      0.00000
    511       9.5915      0.00000
    512       9.6122      0.00000
    513       9.6418      0.00000
    514       9.6873      0.00000
    515       9.7029      0.00000
    516       9.7835      0.00000
    517       9.8139      0.00000
    518       9.8257      0.00000
    519       9.8647      0.00000
    520       9.9050      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
-79.960  16.035 -16.293  -0.004   0.033  -0.000  -0.003   0.030
 16.035   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.013  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.227   0.035  -0.030 -63.845   0.029
  0.033  -0.010   0.013   0.035 -73.136  -0.010   0.029 -63.766
 -0.000   0.005  -0.005  -0.030  -0.010 -73.160  -0.026  -0.009
 -0.003  -0.003   0.001 -63.845   0.029  -0.026 -55.719   0.025
  0.030  -0.011   0.002   0.029 -63.766  -0.009   0.025 -55.651
 -0.001   0.005  -0.002  -0.026  -0.009 -63.787  -0.022  -0.008
  0.009   0.007  -0.013   8.612   0.017  -0.012   5.039   0.012
  0.048   0.011  -0.053   0.017   8.643  -0.001   0.012   5.064
 -0.020  -0.011   0.027  -0.012  -0.001   8.638  -0.006   0.004
 -0.035   0.004  -0.027  -0.005   0.000  -0.004  -0.004   0.002
  0.039  -0.006   0.025   0.036   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.001  -0.025   0.000  -0.006   0.035   0.002  -0.004
  0.037  -0.005   0.018  -0.004  -0.001  -0.004  -0.005  -0.002
  0.016  -0.009   0.044   0.009   0.007  -0.013   0.009   0.005
 -0.025   0.009  -0.031  -0.033  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.031  -0.005   0.001  -0.031
 -0.005  -0.007   0.048   0.007   0.011  -0.042   0.005   0.010
 -0.024   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.003   0.020  -0.013  -0.014  -0.012   0.027  -0.014  -0.013
  0.015  -0.014   0.011   0.031   0.011  -0.012   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.020
  0.016   0.022  -0.012  -0.012  -0.017   0.047  -0.013  -0.017
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.013   0.008
 -0.009  -0.002   0.023   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
 -0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.006  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.001   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.017
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.921  16.014 -16.305  -0.011   0.023   0.011  -0.010   0.019
 16.014   3.751  -6.494   0.002  -0.006  -0.002   0.002  -0.004
-16.305  -6.494  15.873  -0.017  -0.020   0.027  -0.010  -0.012
 -0.011   0.002  -0.017 -73.167   0.008  -0.006 -63.801   0.011
  0.023  -0.006  -0.020   0.008 -73.103   0.006   0.011 -63.744
  0.011  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.019  -0.004  -0.012   0.011 -63.744  -0.001   0.013 -55.632
  0.011  -0.003   0.015  -0.011  -0.001 -63.777  -0.014  -0.006
 -0.014  -0.002   0.024   8.625  -0.039   0.052   5.063  -0.044
  0.012   0.000   0.029  -0.039   8.625   0.063  -0.044   5.058
  0.018   0.003  -0.038   0.052   0.063   8.568   0.059   0.070
 -0.010  -0.029   0.034  -0.004   0.008  -0.014  -0.005   0.007
  0.011   0.022  -0.027   0.034  -0.005   0.008   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.045   0.001  -0.001   0.042
  0.002  -0.033   0.038   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.016  -0.020  -0.011  -0.006   0.000  -0.012  -0.005
 -0.037   0.014   0.065  -0.001  -0.004   0.006  -0.002  -0.003
  0.024  -0.010  -0.045  -0.025   0.006  -0.004  -0.021   0.006
 -0.036   0.006   0.018  -0.000  -0.029  -0.000  -0.001  -0.025
 -0.052   0.017   0.073  -0.004  -0.004  -0.020  -0.003  -0.004
  0.016  -0.007  -0.035  -0.000   0.002  -0.002  -0.001   0.002
  0.079   0.038  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.058  -0.029   0.012  -0.007  -0.019   0.004  -0.009  -0.018
  0.032   0.003   0.002   0.008  -0.007  -0.012   0.007  -0.011
  0.096   0.042  -0.018   0.004   0.027  -0.010   0.003   0.027
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.020  -0.023   0.022  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.032   0.043  -0.048   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.025  -0.000
  0.001   0.003   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.002  -0.002  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.193  -0.001  -0.014  -0.190   0.052   0.014   0.203  -0.056  -0.001  -0.006   0.003   0.145  -0.107   0.003   0.160
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.014   0.001   2.231   0.161  -0.220  -0.266  -0.172   0.235   0.008   0.004  -0.006  -0.003  -0.019   0.005   0.050
  0.000  -0.190   0.002   0.161   2.276  -0.258  -0.172  -0.310   0.275   0.004   0.010  -0.007   0.044  -0.018   0.027   0.016
  0.001   0.052  -0.002  -0.220  -0.258   2.499   0.235   0.275  -0.551  -0.006  -0.007   0.016  -0.114   0.045  -0.029  -0.098
  0.000   0.014  -0.001  -0.266  -0.172   0.235   0.307   0.184  -0.251  -0.008  -0.005   0.006   0.004   0.020  -0.005  -0.054
 -0.001   0.203  -0.001  -0.172  -0.310   0.275   0.184   0.352  -0.294  -0.005  -0.009   0.008  -0.048   0.020  -0.030  -0.017
 -0.001  -0.056   0.002   0.235   0.275  -0.551  -0.251  -0.294   0.612   0.007   0.008  -0.016   0.124  -0.049   0.031   0.106
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.006   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.145  -0.000  -0.003   0.044  -0.114   0.004  -0.048   0.124  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.022
 -0.000  -0.107   0.000  -0.019  -0.018   0.045   0.020   0.020  -0.049   0.000  -0.000   0.002   0.018   1.989  -0.001   0.022
 -0.000   0.003  -0.000   0.005   0.027  -0.029  -0.005  -0.030   0.031  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.160  -0.000   0.050   0.016  -0.098  -0.054  -0.017   0.106   0.002   0.000  -0.003  -0.022   0.022  -0.003   1.972
 -0.000  -0.088   0.000  -0.099  -0.027   0.031   0.108   0.029  -0.033  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.019
  0.000  -0.010  -0.000  -0.018  -0.015   0.029   0.020   0.017  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.014  -0.015   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.014  -0.019   0.031   0.016   0.021  -0.034  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.015   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -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
  0.001   0.776  -0.001  -0.164  -0.335   0.291   0.179   0.365  -0.317  -0.005  -0.010   0.009  -0.130   0.109  -0.016  -0.142
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.045   0.060  -0.059  -0.049  -0.069   0.068   0.001   0.002  -0.002   0.052  -0.060   0.015   0.023
 -0.000  -0.335   0.001   0.060   0.135  -0.109  -0.069  -0.148   0.122   0.002   0.004  -0.003   0.034  -0.047  -0.043   0.066
  0.001   0.291  -0.001  -0.059  -0.109   0.122   0.068   0.122  -0.137  -0.002  -0.003   0.003  -0.064   0.029  -0.030  -0.089
  0.000   0.179  -0.000  -0.049  -0.069   0.068   0.053   0.079  -0.079  -0.001  -0.002   0.002  -0.056   0.066  -0.016  -0.025
  0.000   0.365  -0.001  -0.069  -0.148   0.122   0.079   0.163  -0.138  -0.002  -0.005   0.004  -0.037   0.051   0.047  -0.072
 -0.000  -0.317   0.001   0.068   0.122  -0.137  -0.079  -0.138   0.154   0.002   0.004  -0.004   0.070  -0.032   0.032   0.097
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.130   0.001   0.052   0.034  -0.064  -0.056  -0.037   0.070   0.002   0.001  -0.002   0.015  -0.016   0.001   0.020
  0.000   0.109  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.032  -0.002  -0.002   0.001  -0.016   0.008  -0.001  -0.017
 -0.000  -0.016   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.032   0.001  -0.002  -0.001   0.001  -0.001  -0.007   0.001
 -0.000  -0.142   0.001   0.023   0.066  -0.089  -0.025  -0.072   0.097   0.001   0.003  -0.003   0.020  -0.017   0.001   0.017
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.003   0.024  -0.065   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2478: real time      0.2484
    STRESS:  cpu time      2.6162: real time      2.6223
    FORCOR:  cpu time      0.4490: real time      0.4500
    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  1028.38428  1028.38428  1028.38428
  Ewald    1626.71989  1816.34142 -9153.97444  -212.01692  -804.77432 -1758.29728
  Hartree 24394.67134 24567.35627 15093.54862  -198.08809  -775.10774 -1626.85326
  E(xc)   -4579.23371 -4579.78038 -4579.54427     0.44919     0.00534     0.25622
  Local  -41448.52476-41802.72408-21356.16090   397.55079  1582.42036  3381.30274
  n-local   431.18828   436.82538   422.90275    -3.42557    -0.75514    -3.12689
  augment  3756.83977  3755.24233  3755.99099     2.63944    -0.57134     1.33048
  Kinetic 14789.99042 14778.41794 14788.10832    12.74176    -1.18502     5.39317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03549     0.06315    -0.74466    -0.14941     0.03214     0.00518
  in kB       0.02555     0.04545    -0.53601    -0.10755     0.02314     0.00373
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.86
      direct lattice vectors                 reciprocal lattice vectors
    13.870221943  0.045174751  0.075868836     0.071965751  0.041313019 -0.000622711
    -6.897355403 12.014942834  0.000329806    -0.000268837  0.083075372 -0.000317385
     0.085962319  0.051213061 13.332198968    -0.000409525 -0.000237153  0.075009933

  length of vectors
    13.870503004 13.853965605 13.332574456     0.082983267  0.083076413  0.075011426


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.188E+03 -.187E+03 0.250E+03   -.192E+03 0.189E+03 -.241E+03   0.353E+01 -.186E+01 -.856E+01
   0.177E+02 -.176E+03 -.319E+03   -.719E+01 0.177E+03 0.319E+03   -.105E+02 -.101E+01 0.555E+00
   -.385E+02 -.341E+03 -.359E+03   0.431E+02 0.349E+03 0.361E+03   -.458E+01 -.821E+01 -.202E+01
   -.246E+03 0.232E+02 -.313E+03   0.240E+03 -.322E+02 0.315E+03   0.609E+01 0.896E+01 -.238E+01
   -.373E+03 0.118E+03 -.428E+03   0.362E+03 -.119E+03 0.426E+03   0.113E+02 0.589E+00 0.144E+01
   0.273E+03 -.180E+02 0.234E+03   -.282E+03 0.183E+02 -.237E+03   0.900E+01 -.317E+00 0.281E+01
   0.354E+03 -.286E+03 0.356E+03   -.363E+03 0.286E+03 -.358E+03   0.909E+01 -.507E+00 0.116E+01
   0.193E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.627E+01 -.969E+01 -.337E+01
   -.119E+03 0.553E+03 0.377E+03   0.121E+03 -.548E+03 -.375E+03   -.278E+01 -.592E+01 -.218E+01
   -.178E+03 -.195E+03 -.151E+03   0.172E+03 0.203E+03 0.153E+03   0.578E+01 -.813E+01 -.132E+01
   0.253E+03 0.733E+02 -.237E+03   -.249E+03 -.734E+02 0.239E+03   -.376E+01 0.653E-01 -.262E+01
   -.901E+02 -.289E+03 0.181E+03   0.947E+02 0.285E+03 -.185E+03   -.453E+01 0.396E+01 0.354E+01
   0.357E+03 0.345E+02 -.314E+03   -.356E+03 -.402E+02 0.317E+03   -.112E+01 0.576E+01 -.301E+01
   0.701E+02 -.171E+03 0.200E+03   -.816E+02 0.172E+03 -.204E+03   0.115E+02 -.819E+00 0.406E+01
   -.449E+03 -.270E+03 0.319E+03   0.460E+03 0.268E+03 -.326E+03   -.115E+02 0.209E+01 0.663E+01
   0.144E+03 -.123E+03 0.236E+03   -.155E+03 0.127E+03 -.240E+03   0.105E+02 -.436E+01 0.449E+01
   0.415E+03 -.520E+02 0.342E+03   -.415E+03 0.569E+02 -.344E+03   0.682E+00 -.492E+01 0.205E+01
   0.191E+03 -.839E+02 -.949E+02   -.194E+03 0.785E+02 0.989E+02   0.387E+01 0.543E+01 -.398E+01
   -.956E+02 0.221E+03 -.137E+03   0.949E+02 -.218E+03 0.138E+03   0.621E+00 -.343E+01 -.404E-01
   0.465E+00 -.191E+03 -.255E+03   0.177E+01 0.201E+03 0.260E+03   -.225E+01 -.992E+01 -.588E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.335E+00 0.380E+00
   -.221E+03 0.288E+02 0.134E+03   0.220E+03 -.241E+02 -.135E+03   0.995E+00 -.472E+01 0.727E+00
   -.270E+02 -.300E+03 -.333E+03   0.279E+02 0.310E+03 0.339E+03   -.862E+00 -.107E+02 -.577E+01
   -.102E+02 0.124E+03 0.851E+02   0.925E+01 -.118E+03 -.816E+02   0.102E+01 -.654E+01 -.371E+01
   -.101E+03 -.919E+01 -.742E+02   0.992E+02 0.126E+02 0.711E+02   0.172E+01 -.350E+01 0.323E+01
   -.162E+02 -.724E+02 0.736E+02   0.147E+02 0.739E+02 -.723E+02   0.147E+01 -.153E+01 -.142E+01
   0.626E+02 0.221E+03 0.114E+03   -.664E+02 -.220E+03 -.113E+03   0.390E+01 -.938E+00 -.150E+01
   -.340E+02 0.876E+02 0.965E+02   0.358E+02 -.824E+02 -.940E+02   -.182E+01 -.550E+01 -.264E+01
   -.104E+03 0.380E+02 -.110E+03   0.988E+02 -.355E+02 0.107E+03   0.541E+01 -.264E+01 0.321E+01
   -.172E+03 0.500E+02 -.141E+03   0.167E+03 -.459E+02 0.137E+03   0.548E+01 -.424E+01 0.361E+01
   0.902E+02 -.195E+01 0.991E+02   -.900E+02 0.158E+01 -.987E+02   -.241E+00 0.405E+00 -.380E+00
   -.150E+03 -.993E+01 0.458E+02   0.150E+03 0.673E+01 -.435E+02   0.877E-01 0.335E+01 -.241E+01
   0.111E+03 0.975E+02 -.987E+02   -.111E+03 -.996E+02 0.965E+02   0.373E+00 0.220E+01 0.232E+01
   0.561E+02 -.699E+02 -.857E+02   -.566E+02 0.707E+02 0.856E+02   0.476E+00 -.885E+00 0.104E+00
   0.190E+02 0.986E+02 -.582E+02   -.149E+02 -.979E+02 0.568E+02   -.429E+01 -.693E+00 0.149E+01
   -.177E+03 -.163E+03 0.121E+03   0.177E+03 0.158E+03 -.118E+03   0.179E+00 0.519E+01 -.325E+01
   0.142E+03 0.113E+03 -.100E+03   -.139E+03 -.115E+03 0.984E+02   -.258E+01 0.184E+01 0.187E+01
   -.151E+03 0.135E+03 -.299E+03   0.168E+03 -.117E+03 0.326E+03   -.168E+02 -.171E+02 -.268E+02
   0.936E+01 0.204E+03 -.374E+03   -.128E+01 -.200E+03 0.405E+03   -.810E+01 -.472E+01 -.310E+02
   0.111E+03 -.198E+03 -.286E+03   -.122E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.918E+01
   -.144E+03 0.275E+01 0.308E+03   0.141E+03 0.244E+02 -.333E+03   0.210E+01 -.272E+02 0.248E+02
   0.206E+03 -.217E+03 0.346E+03   -.215E+03 0.236E+03 -.362E+03   0.902E+01 -.187E+02 0.156E+02
   0.963E+02 -.190E+03 -.427E+03   -.109E+03 0.205E+03 0.440E+03   0.130E+02 -.156E+02 -.133E+02
   -.170E+03 -.117E+02 0.295E+03   0.167E+03 0.382E+02 -.319E+03   0.308E+01 -.266E+02 0.234E+02
   -.854E+02 -.203E+03 -.192E+03   0.621E+02 0.219E+03 0.206E+03   0.234E+02 -.158E+02 -.136E+02
   0.143E+03 -.136E+03 0.181E+03   -.168E+03 0.127E+03 -.189E+03   0.251E+02 0.948E+01 0.810E+01
   -.120E+03 -.478E+02 0.504E+03   0.117E+03 0.630E+02 -.520E+03   0.290E+01 -.152E+02 0.165E+02
   0.206E+02 0.158E+03 -.370E+03   -.120E+02 -.148E+03 0.398E+03   -.861E+01 -.105E+02 -.288E+02
   0.232E+02 0.109E+03 0.407E+03   -.251E+02 -.878E+02 -.432E+03   0.187E+01 -.212E+02 0.259E+02
   0.443E+02 0.123E+03 -.315E+03   -.645E+02 -.108E+03 0.340E+03   0.203E+02 -.155E+02 -.252E+02
   -.151E+03 0.123E+03 0.301E+03   0.138E+03 -.124E+03 -.330E+03   0.129E+02 0.146E+01 0.293E+02
   -.563E+01 0.788E+02 -.371E+03   -.138E+02 -.615E+02 0.397E+03   0.195E+02 -.174E+02 -.257E+02
   0.738E+02 0.167E+03 0.327E+03   -.540E+02 -.172E+03 -.354E+03   -.198E+02 0.528E+01 0.274E+02
   0.190E+03 0.432E+02 -.269E+03   -.189E+03 -.649E+02 0.289E+03   -.900E+00 0.217E+02 -.200E+02
   -.161E+03 -.750E+02 0.408E+03   0.147E+03 0.737E+02 -.438E+03   0.143E+02 0.132E+01 0.298E+02
   -.249E+03 -.400E+03 0.119E+03   0.258E+03 0.419E+03 -.126E+03   -.905E+01 -.192E+02 0.671E+01
   0.622E+02 -.392E+03 0.461E+02   -.486E+02 0.411E+03 -.688E+02   -.137E+02 -.188E+02 0.228E+02
   0.342E+03 0.281E+02 -.945E+02   -.369E+03 -.805E+01 0.974E+02   0.270E+02 -.202E+02 -.287E+01
   -.218E+03 0.287E+03 0.164E+01   0.239E+03 -.320E+03 -.613E+01   -.207E+02 0.325E+02 0.451E+01
   -.120E+03 -.496E+03 0.818E+01   0.123E+03 0.521E+03 -.108E+02   -.323E+01 -.252E+02 0.270E+01
   0.487E+03 -.131E+03 -.997E+02   -.511E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.581E+01
   -.196E+03 0.242E+03 0.126E+02   0.216E+03 -.273E+03 -.171E+02   -.205E+02 0.312E+02 0.446E+01
   0.471E+03 -.184E+03 0.144E+02   -.495E+03 0.194E+03 -.115E+02   0.240E+02 -.104E+02 -.284E+01
   -.158E+03 0.383E+03 -.216E+02   0.158E+03 -.418E+03 0.156E+02   0.807E+00 0.354E+02 0.609E+01
   0.210E+03 -.402E+03 -.205E+02   -.220E+03 0.420E+03 0.209E+02   0.104E+02 -.187E+02 -.389E+00
   -.440E+03 0.652E+02 -.153E+03   0.464E+03 -.716E+02 0.164E+03   -.239E+02 0.644E+01 -.104E+02
   0.300E+03 -.247E+03 0.380E+02   -.297E+03 0.279E+03 -.280E+02   -.260E+01 -.316E+02 -.100E+02
   0.199E+03 -.380E+03 -.228E+02   -.211E+03 0.399E+03 0.238E+02   0.116E+02 -.191E+02 -.927E+00
   -.338E+03 -.130E+03 -.666E+02   0.370E+03 0.138E+03 0.846E+02   -.327E+02 -.767E+01 -.181E+02
   -.430E+03 0.104E+03 -.216E+03   0.460E+03 -.914E+02 0.223E+03   -.302E+02 -.129E+02 -.741E+01
   0.192E+03 0.398E+03 0.177E+03   -.221E+03 -.418E+03 -.185E+03   0.286E+02 0.192E+02 0.866E+01
   0.210E+03 0.292E+03 0.113E+03   -.243E+03 -.303E+03 -.118E+03   0.325E+02 0.112E+02 0.452E+01
   0.414E+02 0.423E+03 0.192E+03   -.654E+02 -.443E+03 -.198E+03   0.240E+02 0.201E+02 0.633E+01
   -.573E+02 -.937E+02 -.352E+03   0.360E+02 0.972E+02 0.379E+03   0.215E+02 -.355E+01 -.269E+02
   -.103E+03 -.115E+03 -.493E+03   0.114E+03 0.119E+03 0.520E+03   -.111E+02 -.410E+01 -.263E+02
   0.198E+03 0.594E+02 -.351E+03   -.197E+03 -.824E+02 0.378E+03   -.107E+01 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.136E+02 0.197E+02 0.163E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.119E+03 -.326E+03   -.199E+02 0.124E+02 0.262E+02
   0.248E+03 0.854E+02 -.369E+03   -.247E+03 -.109E+03 0.396E+03   -.767E+00 0.239E+02 -.274E+02
   0.583E+02 0.144E+03 0.282E+03   -.366E+02 -.154E+03 -.300E+03   -.217E+02 0.106E+02 0.186E+02
   0.117E+03 0.218E+02 -.307E+03   -.115E+03 -.440E+02 0.333E+03   -.202E+01 0.222E+02 -.259E+02
   -.120E+03 -.497E+01 0.296E+03   0.114E+03 0.282E+02 -.318E+03   0.540E+01 -.233E+02 0.225E+02
   -.245E+03 -.234E+03 0.407E+03   0.265E+03 0.220E+03 -.435E+03   -.205E+02 0.135E+02 0.279E+02
   -.114E+03 -.109E+03 -.539E+03   0.124E+03 0.106E+03 0.564E+03   -.944E+01 0.301E+01 -.245E+02
   0.169E+03 0.424E+03 0.362E+03   -.159E+03 -.442E+03 -.382E+03   -.100E+02 0.184E+02 0.205E+02
   0.126E+03 0.686E+02 0.489E+03   -.129E+03 -.777E+02 -.515E+03   0.356E+01 0.916E+01 0.258E+02
   -.245E+03 -.413E+02 -.347E+03   0.251E+03 0.220E+02 0.372E+03   -.608E+01 0.193E+02 -.242E+02
   0.248E+03 -.243E+02 0.565E+03   -.253E+03 0.172E+02 -.591E+03   0.520E+01 0.707E+01 0.256E+02
   0.484E+02 -.872E+02 0.365E+03   -.630E+02 0.726E+02 -.392E+03   0.146E+02 0.146E+02 0.276E+02
   -.941E+02 0.122E+03 -.247E+03   0.114E+03 -.106E+03 0.263E+03   -.195E+02 -.154E+02 -.162E+02
   -.363E+03 0.801E+01 -.381E+03   0.372E+03 -.270E+02 0.404E+03   -.970E+01 0.191E+02 -.232E+02
   0.125E+02 -.347E+02 0.799E+02   -.728E+01 0.253E+02 -.569E+02   -.526E+01 0.937E+01 -.232E+02
   0.312E+02 -.150E+02 -.604E+01   -.256E+02 0.645E+01 0.296E+01   -.559E+01 0.864E+01 0.311E+01
   0.192E+03 0.236E+03 0.250E+02   -.207E+03 -.246E+03 0.909E+00   0.149E+02 0.985E+01 -.260E+02
   -.238E+03 -.727E+02 -.871E+02   0.247E+03 0.770E+02 0.600E+02   -.835E+01 -.426E+01 0.271E+02
   0.246E+03 0.291E+03 0.430E+02   -.253E+03 -.295E+03 -.171E+02   0.780E+01 0.437E+01 -.259E+02
   0.146E+03 0.171E+03 0.829E+02   -.158E+03 -.181E+03 -.590E+02   0.122E+02 0.927E+01 -.240E+02
   -.253E+03 -.249E+02 0.691E+02   0.274E+03 0.274E+02 -.493E+02   -.218E+02 -.249E+01 -.199E+02
   -.385E+03 -.613E+02 -.862E+02   0.394E+03 0.643E+02 0.586E+02   -.889E+01 -.299E+01 0.277E+02
   0.899E+02 -.171E+03 -.277E+02   -.857E+02 0.164E+03 0.289E+02   -.426E+01 0.720E+01 -.119E+01
   0.136E+03 0.479E+02 -.731E+02   -.127E+03 -.489E+02 0.466E+02   -.830E+01 0.946E+00 0.266E+02
   -.206E+03 0.263E+03 -.422E+02   0.221E+03 -.275E+03 0.437E+02   -.149E+02 0.122E+02 -.142E+01
   0.323E+03 0.432E+02 -.701E+02   -.323E+03 -.442E+02 0.447E+02   0.137E+00 0.954E+00 0.255E+02
   0.908E+02 0.207E+02 -.294E+02   -.884E+02 -.207E+02 0.423E+01   -.236E+01 0.282E-01 0.252E+02
   -.144E+03 0.250E+03 -.378E+02   0.152E+03 -.273E+03 0.169E+02   -.876E+01 0.231E+02 0.210E+02
   -.291E+03 0.396E+03 -.417E+02   0.303E+03 -.412E+03 0.425E+02   -.121E+02 0.156E+02 -.836E+00
   -.135E+03 -.119E+03 0.184E+02   0.134E+03 0.116E+03 0.840E+01   0.904E+00 0.319E+01 -.269E+02
   -.566E+02 -.127E+03 -.757E+02   0.565E+02 0.131E+03 0.535E+02   0.817E-01 -.346E+01 0.223E+02
   -.177E+03 -.268E+03 0.236E+02   0.177E+03 0.267E+03 0.523E+01   -.181E+00 0.116E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.448E+01 0.198E+02 0.863E+01   -.341E-12 0.108E-11 -.169E-13   0.441E+01 -.198E+02 -.832E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17808      3.87196      3.55826         0.082753     -0.060844      0.062610
     -1.50030     10.52498     10.48386         0.001336     -0.005550     -0.013984
      5.39304      6.67531      6.09376         0.019255     -0.004731      0.007714
      1.76319      5.48935     10.40756         0.034508      0.019692      0.027725
      8.54879      1.56576      6.11161         0.004688      0.025321      0.013594
     -1.41905     10.74885      7.31383         0.028206     -0.013754      0.006479
      5.39019      6.66024      2.90377        -0.008543     -0.006317     -0.002724
      1.55032      5.49737      7.29245        -0.006657      0.007089     -0.004395
      8.49508      1.41394      2.99879        -0.011909     -0.015061     -0.004842
     -1.41263      2.69454      1.56541        -0.100540     -0.044952     -0.018337
     -1.41352      5.43110     10.49659        -0.000193     -0.030937      0.004050
      3.00713      8.22826      7.18342        -0.009451     -0.001164     -0.003754
      5.41065      1.55853      6.23590         0.012613      0.011340     -0.027477
     10.86647      0.21674     11.78085        -0.005750      0.031056      0.003962
     10.02830      4.19898      2.80084         0.009619     -0.040193      0.016712
     -2.89672      8.12249      7.15382        -0.015309      0.033232      0.032414
      4.07622      3.94509      2.81071        -0.009991      0.010687     -0.012112
      5.29138      9.42317      1.65965         0.006084     -0.039474     -0.060544
     -3.67063     11.94331      1.52581        -0.075924      0.009699     -0.009297
      1.49356     10.83110     10.66178        -0.014845      0.024267     -0.030010
      8.51944      9.31875     11.84626        -0.012316      0.001402     -0.025972
      1.72263      2.77509     11.74697        -0.019830      0.032274     -0.040439
      8.42743      6.73094      6.24919         0.007054      0.007758      0.005555
     -1.50152      5.34720      7.31769        -0.009861     -0.027019      0.013132
      8.47046      9.34033      1.61146         0.022091      0.045867      0.020242
     -3.76462     12.02730     11.71726        -0.001692      0.021727     -0.013005
      5.46897      1.19850      3.00447         0.010678      0.013365      0.019020
      5.39344      9.47109     11.78291         0.001948     -0.001558      0.031119
      3.13328      8.19396     10.42775        -0.003589     -0.004226     -0.013464
     10.12836      4.12658      6.04818         0.007414      0.006333      0.027757
     -1.28281      2.65717     11.68444         0.006449      0.003703     -0.020630
      1.58683     10.91866      7.39158        -0.009086     -0.008060      0.011061
     -3.01436      7.97615     10.40413         0.022311      0.012364     -0.045258
      1.61068      2.57060      1.65362         0.021870     -0.016050     -0.009063
     10.86436      0.14671      1.70371         0.004986      0.021402     -0.026648
      8.39163      6.76289      2.97824        -0.014908      0.018083      0.111820
      3.79910      4.11778      6.03649         0.011139     -0.009774     -0.000953
     11.67988      1.27453      2.30350         0.023647      0.007202      0.000284
     -2.24032      9.16754     11.06318         0.011658      0.000772      0.007729
      0.23539      5.86026     10.67685        -0.016662      0.018994      0.013344
     -1.91916      6.65724      6.72007         0.015923     -0.027730     -0.012321
      1.82919      6.98687      6.83913         0.006268      0.010972     -0.010786
      7.07980      1.96869      6.51108        -0.004084     -0.004295      0.019446
      4.92572     10.80432     11.26348         0.008458     -0.010232     -0.015069
      7.03056      9.69779      1.91120         0.007252     -0.006917     -0.000035
     -4.81735     10.92553     11.56978        -0.009424     -0.022000     -0.007504
      8.79319      2.93312      2.56022        -0.004228      0.008925      0.014759
      4.55201      5.32039      6.62609         0.002267      0.001212      0.005827
      5.00765      2.50351      2.35539        -0.013892      0.024697      0.000557
      2.26256      9.24806     11.05184         0.010879     -0.014003      0.020432
      0.17550     10.85302      6.77589        -0.012686      0.004693      0.001272
      9.27759      5.19049      6.67120         0.020632     -0.024595     -0.007362
      0.11946      2.59211     11.06837         0.014231      0.001623     -0.003794
      2.18765      1.20196      2.05422        -0.003962     -0.020733      0.034429
      6.99257      6.72888      2.35030        -0.014741     -0.016586     -0.012425
     11.50043      4.06207      2.02605        -0.032202      0.004220     -0.013445
     -2.56669     11.73732     10.78622         0.002853     -0.004836     -0.001315
     -1.91374      4.01249     11.35626         0.009047     -0.011761      0.003404
     -2.26207      4.16060      6.57217        -0.005448      0.012848     -0.002839
      4.51548      7.94398      6.45768        -0.004124      0.017718      0.014603
      4.85236      0.16483      7.05162        -0.005458     -0.013648      0.021761
      4.60131      8.31070     11.03305         0.002414      0.006099     -0.006536
      4.74645      8.04272      2.47205         0.003397     -0.019625      0.009503
     -2.16809     12.02842      2.39546         0.012015      0.004369      0.015654
     -4.49511      7.97010      6.67590         0.012185     -0.006957      0.003011
      2.36807      4.25664     11.19618        -0.005895      0.010816      0.006125
      2.46165      3.68772      2.23352         0.005875      0.034775     -0.018242
      9.28474      0.10221     11.25399         0.002821     -0.000175      0.006995
      8.97156      8.19279      2.57747         0.004124      0.023682     -0.020557
      9.09291      0.28211      6.99220         0.012737     -0.015863     -0.000872
      2.30181      4.33191      6.40184         0.005647     -0.005259      0.015363
     -4.48634      8.16647     10.76145        -0.007177     -0.004565      0.002110
      9.37473      0.32559      2.15261        -0.004777      0.005089     -0.000632
      0.20597      2.68313      2.21375        -0.000945      0.032856      0.013413
     -0.13245     10.73370     11.22194        -0.011883     -0.004929      0.010201
     -2.49161      6.69971     11.03059        -0.022586      0.014588      0.022318
     -0.02322      5.04791      7.01200         0.000997      0.003391     -0.007159
      2.43654      9.83633      6.76358         0.003810     -0.001833     -0.001142
      4.30190      2.84954      6.68340         0.003690     -0.000579      0.005454
      6.83864      9.20240     11.42345         0.032576     -0.003487     -0.009614
      4.43498     10.81924      2.24047        -0.032324      0.012653      0.026640
      2.59351      1.34031     11.25596        -0.016451      0.001898     -0.029655
      9.28435      5.73976      2.33069         0.013051     -0.012612     -0.021979
      6.81198      6.61137      6.78456        -0.010958      0.000017     -0.004574
      6.96456      0.96331      2.62844         0.013457     -0.006703     -0.026343
     -2.06151      9.50563      6.58278        -0.003640     -0.003168     -0.014776
      2.70808      6.79040     10.86098        -0.014192     -0.001105      0.012079
      4.74396      5.39128      2.20069         0.008649     -0.009787      0.018129
     11.73334      1.59480     11.16252        -0.014177     -0.000717     -0.018732
     -4.46328     10.42904      1.85663        -0.005934      0.015249     -0.025386
      9.66782      2.72446      6.50183         0.009198     -0.003760     -0.007856
     -1.17409      2.47018     13.18736         0.016105     -0.010450     -0.018088
     -1.33749     10.43608      8.90312        -0.003694      0.005888      0.020624
     -1.78691      5.17057      8.78299         0.015119      0.013717     -0.006894
      3.25642      8.29257      8.93680        -0.021450     -0.011074      0.015692
      5.29067      1.22777      4.50154         0.012184     -0.007427      0.010433
      5.13692      9.28998     13.26208         0.015998      0.013314      0.007444
     -3.24977     12.06672     13.15122        -0.034469      0.032496      0.007753
     10.27126      4.21146      4.56169         0.012572      0.006575     -0.015116
      5.48820      6.50564      4.49298         0.005750      0.000251     -0.017183
     -2.78272      8.00257      8.92097         0.018636     -0.004270      0.009363
      1.97129      5.25017      8.81314        -0.002160      0.021786      0.011845
      3.89152      4.04293      4.54065        -0.013559      0.000591     -0.004796
     10.90543      0.15031      0.19679         0.009555     -0.015782     -0.004485
      8.63952      8.82031      0.19325        -0.009184     -0.003558      0.004834
      8.78105      1.16117      4.56526        -0.011847     -0.006001     -0.019536
      1.52944     10.81365      8.88714         0.006987     -0.001851      0.001248
      1.61044      2.67610      0.13849        -0.004981     -0.050933     -0.006016
      8.40010      6.71831      4.46740         0.001923     -0.011166     -0.053070
 -----------------------------------------------------------------------------------
    total drift:                               -0.069888     -0.015353      0.311363


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40901184 eV

  energy  without entropy=    -1006.40901184  energy(sigma->0) =    -1006.40901184
 
 d Force = 0.2836330E-03[ 0.224E-03, 0.343E-03]  d Energy = 0.3109614E-03-0.273E-04
 d Force = 0.7139338E+00[ 0.714E+00, 0.714E+00]  d Ewald  = 0.9095198E+00-0.196E+00


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


    POTLOK:  cpu time      2.3637: real time      2.3694


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


 stress matrix after NEB project (eV)
      0.03549     -0.14968      0.00518
     -0.14941      0.06315      0.03344
      0.00586      0.03214     -0.74466
  FORCES: max atom, RMS     0.120292    0.034193
  FORCE total and by dimension    0.356982    0.111820
  Stress total and by dimension    0.778911    0.744657


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


    WAVPRE:  cpu time      0.0185: real time      0.0187
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43008.79 KBytes
  max/ min on nodes  :       1482.50        918.09

    ORTHCH:  cpu time      0.1805: real time      0.1809
    POTLOK:  cpu time      2.2983: real time      2.3037
    EDDIAG:  cpu time      0.4763: real time      0.4774
     LOOP+:  cpu time    136.4356: real time    136.7972


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.6381: real time      2.6444
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6455: real time      2.6517

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.1838092E-02  (-0.5555482E-01)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716879 magnetization       0.0285532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.94746412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30580832
  PAW double counting   =     84722.85496507   -92156.28912204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.60420901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40717371 eV

  energy without entropy =    -1006.40717371  energy(sigma->0) =    -1006.40717371


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




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


    TRIAL :  cpu time      3.0069: real time      3.0140
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0080: real time      3.0155

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1682421E-02  (-0.1682422E-02)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716879 magnetization       0.0285532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.94746412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30580832
  PAW double counting   =     84722.85496507   -92156.28912204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.60589143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40885613 eV

  energy without entropy =    -1006.40885613  energy(sigma->0) =    -1006.40885613


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




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


    TRIAL :  cpu time      3.1862: real time      3.1938
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1874: real time      3.1951

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.1187519E-03  (-0.1187515E-03)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716879 magnetization       0.0285532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.94746412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30580832
  PAW double counting   =     84722.85496507   -92156.28912204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.60601018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40897488 eV

  energy without entropy =    -1006.40897488  energy(sigma->0) =    -1006.40897488


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




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


    TRIAL :  cpu time      3.0033: real time      3.0105
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0045: real time      3.0121

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.8147894E-05  (-0.8147117E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716879 magnetization       0.0285532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.94746412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30580832
  PAW double counting   =     84722.85496507   -92156.28912204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.60601833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40898303 eV

  energy without entropy =    -1006.40898303  energy(sigma->0) =    -1006.40898303


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




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


    TRIAL :  cpu time      3.2832: real time      3.2910
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1707: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      3.4550: real time      3.4635

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.1651060E-05  (-0.1651695E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1703289 magnetization       0.0288816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.94746412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30580832
  PAW double counting   =     84722.85496507   -92156.28912204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.60601998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40898468 eV

  energy without entropy =    -1006.40898468  energy(sigma->0) =    -1006.40898468


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




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


    POTLOK:  cpu time      0.4896: real time      0.4908
    SETDIJ:  cpu time      1.8134: real time      1.8176
    TRIAL :  cpu time      1.7129: real time      1.7172
    CORREC:  cpu time      3.0248: real time      3.0323
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1798: real time      7.1975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1803935E-03  (-0.1678520E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710853 magnetization       0.0289394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.97679232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29517744
  PAW double counting   =     84719.79916104   -92153.18728795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.61191056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40880429 eV

  energy without entropy =    -1006.40880429  energy(sigma->0) =    -1006.40880429


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




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


    POTLOK:  cpu time      0.4101: real time      0.4111
    SETDIJ:  cpu time      1.7781: real time      1.7824
    TRIAL :  cpu time      1.8489: real time      1.8587
    CORREC:  cpu time      3.2164: real time      3.2243
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3934: real time      7.4172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1524537E-04  (-0.9381335E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1708840 magnetization       0.0291563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64054.09332317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30039114
  PAW double counting   =     84719.94702736   -92153.40195722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.43380572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40881953 eV

  energy without entropy =    -1006.40881953  energy(sigma->0) =    -1006.40881953


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




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


    POTLOK:  cpu time      0.4290: real time      0.4300
    SETDIJ:  cpu time      1.8351: real time      1.8394
    TRIAL :  cpu time      1.7962: real time      1.8008
    CORREC:  cpu time      3.0958: real time      3.1034
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2947: real time      7.3130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9409351E-04  (-0.3551757E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1717797 magnetization       0.0290610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.87320863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29751901
  PAW double counting   =     84719.79143886   -92153.17484510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72266584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40891363 eV

  energy without entropy =    -1006.40891363  energy(sigma->0) =    -1006.40891363


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




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


    POTLOK:  cpu time      0.4095: real time      0.4105
    SETDIJ:  cpu time      1.8263: real time      1.8306
    TRIAL :  cpu time      1.7067: real time      1.7110
    CORREC:  cpu time      3.1619: real time      3.1697
    CHARGE:  cpu time      0.1725: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.2780: real time      7.2961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411724E-04  (-0.1254418E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1713019 magnetization       0.0289028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.99221956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30451616
  PAW double counting   =     84719.99103194   -92153.44955959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.53556477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40894774 eV

  energy without entropy =    -1006.40894774  energy(sigma->0) =    -1006.40894774


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




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


    POTLOK:  cpu time      0.4891: real time      0.4903
    SETDIJ:  cpu time      1.8202: real time      1.8245
    TRIAL :  cpu time      1.7100: real time      1.7144
    CORREC:  cpu time      3.0876: real time      3.0952
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2455: real time      7.2635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311931E-04  (-0.9208406E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710584 magnetization       0.0287756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.92052215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30233356
  PAW double counting   =     84719.94247713   -92153.36154461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.64455287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40896086 eV

  energy without entropy =    -1006.40896086  energy(sigma->0) =    -1006.40896086


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




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


    POTLOK:  cpu time      0.4113: real time      0.4123
    SETDIJ:  cpu time      1.8542: real time      1.8585
    TRIAL :  cpu time      1.8317: real time      1.8363
    CORREC:  cpu time      3.3033: real time      3.3113
    CHARGE:  cpu time      0.1736: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      7.5748: real time      7.5938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9607713E-05  (-0.1029042E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709995 magnetization       0.0288150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.92714858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30283690
  PAW double counting   =     84720.01020021   -92153.42364892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.64405814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40897047 eV

  energy without entropy =    -1006.40897047  energy(sigma->0) =    -1006.40897047


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4684
    SETDIJ:  cpu time      1.8459: real time      1.8503
    TRIAL :  cpu time      1.9118: real time      1.9166
    CORREC:  cpu time      3.1365: real time      3.1441
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.5004: real time      7.5191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019631E-04  (-0.7321553E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1707250 magnetization       0.0289222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.95288429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30380523
  PAW double counting   =     84720.10943730   -92153.53081688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.61137009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40898067 eV

  energy without entropy =    -1006.40898067  energy(sigma->0) =    -1006.40898067


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4109: real time      0.4118
    SETDIJ:  cpu time      1.8174: real time      1.8217
    TRIAL :  cpu time      1.7017: real time      1.7060
    CORREC:  cpu time      3.0879: real time      3.0955
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.1745: real time      7.1921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7308743E-05  (-0.7359044E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1708222 magnetization       0.0290432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.90791646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30175260
  PAW double counting   =     84720.12212236   -92153.52138261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.67641194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40898797 eV

  energy without entropy =    -1006.40898797  energy(sigma->0) =    -1006.40898797


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4897: real time      0.4908
    SETDIJ:  cpu time      1.8256: real time      1.8300
    TRIAL :  cpu time      1.7117: real time      1.7160
    CORREC:  cpu time      3.1169: real time      3.1246
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2829: real time      7.3008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7106035E-05  (-0.2196545E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709662 magnetization       0.0290095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91084885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30113725
  PAW double counting   =     84720.23059441   -92153.63993662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.66278935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899508 eV

  energy without entropy =    -1006.40899508  energy(sigma->0) =    -1006.40899508


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4126: real time      0.4136
    SETDIJ:  cpu time      1.8378: real time      1.8421
    TRIAL :  cpu time      1.8078: real time      1.8124
    CORREC:  cpu time      3.2141: real time      3.2220
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.4188: real time      7.4372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962719E-05  (-0.1334124E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710068 magnetization       0.0289454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.92945074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30162557
  PAW double counting   =     84720.28150767   -92153.70392353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.63160409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899704 eV

  energy without entropy =    -1006.40899704  energy(sigma->0) =    -1006.40899704


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4853: real time      0.4865
    SETDIJ:  cpu time      1.8145: real time      1.8188
    TRIAL :  cpu time      1.8422: real time      1.8469
    CORREC:  cpu time      3.1944: real time      3.2022
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4756: real time      7.4942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5078036E-06  (-0.1382671E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709282 magnetization       0.0288929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.93213577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30165294
  PAW double counting   =     84720.29320345   -92153.71860433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.62596192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899755 eV

  energy without entropy =    -1006.40899755  energy(sigma->0) =    -1006.40899755


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.8467: real time      1.8511
    TRIAL :  cpu time      1.7156: real time      1.7199
    CORREC:  cpu time      3.0784: real time      3.0859
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2018: real time      7.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348992E-05  (-0.1134596E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709433 magnetization       0.0288483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91608723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30108074
  PAW double counting   =     84720.26874753   -92153.68574568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.64984233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899890 eV

  energy without entropy =    -1006.40899890  energy(sigma->0) =    -1006.40899890


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4122: real time      0.4132
    SETDIJ:  cpu time      1.8386: real time      1.8429
    TRIAL :  cpu time      1.7534: real time      1.7579
    CORREC:  cpu time      3.0647: real time      3.0722
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2081: real time      7.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8989882E-06  (-0.5573090E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710006 magnetization       0.0288572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91739685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30118302
  PAW double counting   =     84720.26397797   -92153.68142317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.64818884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899980 eV

  energy without entropy =    -1006.40899980  energy(sigma->0) =    -1006.40899980


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4114: real time      0.4124
    SETDIJ:  cpu time      1.8269: real time      1.8313
    TRIAL :  cpu time      1.8735: real time      1.8783
    CORREC:  cpu time      3.4166: real time      3.4250
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.6765: real time      7.6956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5614565E-06  (-0.7835872E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709483 magnetization       0.0288662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.92691559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30156990
  PAW double counting   =     84720.27239159   -92153.69467513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.63421920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900036 eV

  energy without entropy =    -1006.40900036  energy(sigma->0) =    -1006.40900036


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4867: real time      0.4878
    SETDIJ:  cpu time      1.8333: real time      1.8376
    TRIAL :  cpu time      1.7710: real time      1.7755
    CORREC:  cpu time      3.1654: real time      3.1731
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3949: real time      7.4135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8980569E-06  (-0.3595934E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710161 magnetization       0.0288654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91429935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30112565
  PAW double counting   =     84720.25323404   -92153.66927199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.65263768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900126 eV

  energy without entropy =    -1006.40900126  energy(sigma->0) =    -1006.40900126


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4163
    SETDIJ:  cpu time      1.8192: real time      1.8235
    TRIAL :  cpu time      1.7075: real time      1.7119
    CORREC:  cpu time      3.0698: real time      3.0773
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1506: real time      7.1682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3558671E-06  (-0.3503054E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710411 magnetization       0.0288651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.92619762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30159949
  PAW double counting   =     84720.26600265   -92153.68823223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.63502198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900161 eV

  energy without entropy =    -1006.40900161  energy(sigma->0) =    -1006.40900161


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4097: real time      0.4107
    SETDIJ:  cpu time      1.8513: real time      1.8557
    TRIAL :  cpu time      1.7457: real time      1.7502
    CORREC:  cpu time      3.1115: real time      3.1191
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2577: real time      7.2756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3711466E-06  (-0.4782310E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709572 magnetization       0.0288665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.92911500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30174030
  PAW double counting   =     84720.26772552   -92153.69173598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.63046490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900199 eV

  energy without entropy =    -1006.40900199  energy(sigma->0) =    -1006.40900199


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4157
    SETDIJ:  cpu time      1.8637: real time      1.8681
    TRIAL :  cpu time      1.7885: real time      1.7933
    CORREC:  cpu time      3.5931: real time      3.6019
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.8233: real time      7.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3368623E-06  (-0.4225497E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709853 magnetization       0.0288667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91126507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30108307
  PAW double counting   =     84720.24613829   -92153.66147864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.65632804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900232 eV

  energy without entropy =    -1006.40900232  energy(sigma->0) =    -1006.40900232


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      1.8833: real time      1.8877
    TRIAL :  cpu time      1.8001: real time      1.8046
    CORREC:  cpu time      3.1497: real time      3.1574
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.4231: real time      7.4415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4719914E-06  (-0.4296258E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710897 magnetization       0.0288654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91444967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30124032
  PAW double counting   =     84720.24921880   -92153.66661395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.65124636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900279 eV

  energy without entropy =    -1006.40900279  energy(sigma->0) =    -1006.40900279


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.8587: real time      1.8631
    TRIAL :  cpu time      1.7106: real time      1.7150
    CORREC:  cpu time      3.0685: real time      3.0760
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1896: real time      7.2076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810258E-06  (-0.3194924E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710826 magnetization       0.0288648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.93342076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30198288
  PAW double counting   =     84720.27205093   -92153.69927013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.62319397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900298 eV

  energy without entropy =    -1006.40900298  energy(sigma->0) =    -1006.40900298


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4106: real time      0.4115
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      1.8407: real time      1.8454
    CORREC:  cpu time     12.8627: real time     12.8966
    CHARGE:  cpu time      0.1532: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time     17.1184: real time     17.1627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4139001E-06  (-0.2618234E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1707712 magnetization       0.0288717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.93019249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30188412
  PAW double counting   =     84720.26992786   -92153.69604092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.62743003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900339 eV

  energy without entropy =    -1006.40900339  energy(sigma->0) =    -1006.40900339


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.8178: real time      1.8223
    CORREC:  cpu time      3.1064: real time      3.1140
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.3766: real time      7.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5274647E-05  (-0.4866249E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1711010 magnetization       0.0288677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.86726835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29949888
  PAW double counting   =     84720.20015609   -92153.59569870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.71853411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40899811 eV

  energy without entropy =    -1006.40899811  energy(sigma->0) =    -1006.40899811


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4173
    SETDIJ:  cpu time      1.8300: real time      1.8343
    TRIAL :  cpu time      1.7261: real time      1.7305
    CORREC:  cpu time      3.1279: real time      3.1356
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.2470: real time      7.2647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5866226E-05  (-0.2970062E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709789 magnetization       0.0288644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.93125169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30194007
  PAW double counting   =     84720.27520337   -92153.70249556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.62524825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900398 eV

  energy without entropy =    -1006.40900398  energy(sigma->0) =    -1006.40900398


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4722
    SETDIJ:  cpu time      1.8445: real time      1.8489
    TRIAL :  cpu time      1.7269: real time      1.7313
    CORREC:  cpu time      3.1042: real time      3.1118
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.2878: real time      7.3057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2368906E-06  (-0.5934569E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1709766 magnetization       0.0288645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.90734265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30101999
  PAW double counting   =     84720.25067155   -92153.66614287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.66005831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900422 eV

  energy without entropy =    -1006.40900422  energy(sigma->0) =    -1006.40900422


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4134: real time      0.4144
    SETDIJ:  cpu time      1.8250: real time      1.8293
    TRIAL :  cpu time      1.9411: real time      1.9459
    CORREC:  cpu time      3.1873: real time      3.1951
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.5136: real time      7.5322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4998583E-07  (-0.1008092E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710154 magnetization       0.0288656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.90669724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30099274
  PAW double counting   =     84720.25076715   -92153.66596391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.66095097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900417 eV

  energy without entropy =    -1006.40900417  energy(sigma->0) =    -1006.40900417


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4795
    SETDIJ:  cpu time      1.8695: real time      1.8739
    TRIAL :  cpu time      1.8083: real time      1.8128
    CORREC:  cpu time      3.1423: real time      3.1499
    EDDIAG:  cpu time      0.4735: real time      0.4747
    CHARGE:  cpu time      0.1357: real time      0.1361
    --------------------------------------------
      LOOP:  cpu time      7.9088: real time      7.9281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1522130E-07  (-0.3378256E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710303 magnetization       0.0288659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.37916751
  Ewald energy   TEWEN  =     -5712.38316104
  -Hartree energ DENC   =    -64053.91409942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30127451
  PAW double counting   =     84720.25922143   -92153.67810500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.65014374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40900415 eV

  energy without entropy =    -1006.40900415  energy(sigma->0) =    -1006.40900415


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


  average scaling for gradient   0.2534


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5244       2 -52.8166       3 -52.0660       4 -52.4982       5 -53.3471
       6 -52.1510       7 -52.3051       8 -53.2095       9 -53.4602      10-104.5583
      11-105.3526      12-105.1316      13-105.1276      14-104.7161      15-105.0746
      16-104.4562      17-105.2397      18-105.5398      19-105.8031      20-104.5989
      21-106.0829      22-105.0605      23-104.4789      24 -85.6557      25 -85.5789
      26 -85.1324      27 -85.0915      28 -85.3903      29 -85.4362      30 -85.6468
      31 -84.2851      32 -85.0788      33 -84.9254      34 -84.4165      35 -84.8678
      36 -85.4280      37 -85.1061      38-124.8562      39-125.7665      40-124.0659
      41-125.3278      42-124.2483      43-124.2790      44-125.2252      45-125.5868
      46-125.4370      47-124.9864      48-125.5842      49-125.2068      50-125.2263
      51-125.5508      52-125.3230      53-124.5962      54-124.8814      55-125.8916
      56-122.6041      57-125.7899      58-124.6354      59-126.7715      60-123.6095
      61-123.6399      62-126.6022      63-123.8610      64-125.1560      65-122.3365
      66-123.7730      67-124.6329      68-122.4729      69-126.6862      70-125.8156
      71-125.8139      72-125.2324      73-125.7994      74-124.5787      75-123.8901
      76-125.0152      77-126.2545      78-125.0564      79-125.0760      80-125.5387
      81-125.0533      82-125.0923      83-125.3332      84-123.5051      85-125.9679
      86-123.5504      87-125.8597      88-123.8508      89-124.5206      90-125.5960
      91-126.2490      92-124.5986      93-124.8003      94-125.5082      95-125.3499
      96-125.1198      97-125.4568      98-125.3416      99-125.5085     100-124.5868
     101-124.9527     102-124.9887     103-125.1925     104-124.9777     105-125.6728
     106-125.3911     107-125.0563     108-124.7704     109-125.2525
 
 
 
 E-fermi :   1.3592     XC(G=0):  -6.8353     alpha+bet : -6.3180

 Fermi energy:         1.3592080035

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4088      1.00000
      2    -139.2928      1.00000
      3    -139.1539      1.00000
      4    -138.7523      1.00000
      5    -138.4380      1.00000
      6    -138.2390      1.00000
      7    -138.0847      1.00000
      8    -137.9987      1.00000
      9    -113.8705      1.00000
     10    -106.9070      1.00000
     11    -106.6286      1.00000
     12    -106.3655      1.00000
     13    -106.1765      1.00000
     14    -106.0614      1.00000
     15    -105.9558      1.00000
     16    -105.9509      1.00000
     17    -105.8992      1.00000
     18    -105.8850      1.00000
     19    -105.5395      1.00000
     20    -105.4201      1.00000
     21    -105.3807      1.00000
     22    -105.3021      1.00000
     23    -105.2800      1.00000
     24     -93.6479      1.00000
     25     -93.6323      1.00000
     26     -93.6041      1.00000
     27     -93.5410      1.00000
     28     -93.5250      1.00000
     29     -93.4671      1.00000
     30     -93.4096      1.00000
     31     -93.3731      1.00000
     32     -93.3296      1.00000
     33     -93.0038      1.00000
     34     -92.9776      1.00000
     35     -92.9202      1.00000
     36     -92.6970      1.00000
     37     -92.6580      1.00000
     38     -92.6072      1.00000
     39     -92.5121      1.00000
     40     -92.4449      1.00000
     41     -92.4043      1.00000
     42     -92.3548      1.00000
     43     -92.3071      1.00000
     44     -92.2697      1.00000
     45     -92.2373      1.00000
     46     -92.2135      1.00000
     47     -92.1600      1.00000
     48     -69.8414      1.00000
     49     -69.7895      1.00000
     50     -69.7108      1.00000
     51     -66.6493      1.00000
     52     -66.6372      1.00000
     53     -66.6222      1.00000
     54     -66.3737      1.00000
     55     -66.3528      1.00000
     56     -66.3444      1.00000
     57     -66.1224      1.00000
     58     -66.0998      1.00000
     59     -66.0587      1.00000
     60     -65.9367      1.00000
     61     -65.9022      1.00000
     62     -65.8770      1.00000
     63     -65.8197      1.00000
     64     -65.8014      1.00000
     65     -65.7531      1.00000
     66     -65.7259      1.00000
     67     -65.7146      1.00000
     68     -65.6810      1.00000
     69     -65.6752      1.00000
     70     -65.6670      1.00000
     71     -65.6514      1.00000
     72     -65.6441      1.00000
     73     -65.6437      1.00000
     74     -65.6428      1.00000
     75     -65.6204      1.00000
     76     -65.5766      1.00000
     77     -65.5693      1.00000
     78     -65.3094      1.00000
     79     -65.2819      1.00000
     80     -65.2100      1.00000
     81     -65.2008      1.00000
     82     -65.1558      1.00000
     83     -65.1407      1.00000
     84     -65.1290      1.00000
     85     -65.0889      1.00000
     86     -65.0868      1.00000
     87     -65.0656      1.00000
     88     -65.0559      1.00000
     89     -65.0440      1.00000
     90     -65.0111      1.00000
     91     -64.9585      1.00000
     92     -64.9443      1.00000
     93     -25.4663      1.00000
     94     -25.3991      1.00000
     95     -25.2525      1.00000
     96     -24.5915      1.00000
     97     -24.5493      1.00000
     98     -24.5207      1.00000
     99     -24.4584      1.00000
    100     -24.3789      1.00000
    101     -24.2946      1.00000
    102     -24.2574      1.00000
    103     -24.2039      1.00000
    104     -24.1039      1.00000
    105     -23.7779      1.00000
    106     -23.6258      1.00000
    107     -23.2474      1.00000
    108     -22.9275      1.00000
    109     -22.8782      1.00000
    110     -22.8080      1.00000
    111     -22.7400      1.00000
    112     -22.6635      1.00000
    113     -22.6288      1.00000
    114     -22.4875      1.00000
    115     -22.4372      1.00000
    116     -22.4140      1.00000
    117     -22.3874      1.00000
    118     -22.3318      1.00000
    119     -22.2737      1.00000
    120     -22.2583      1.00000
    121     -22.1647      1.00000
    122     -22.1572      1.00000
    123     -22.1440      1.00000
    124     -22.1155      1.00000
    125     -22.0995      1.00000
    126     -22.0647      1.00000
    127     -21.9921      1.00000
    128     -21.9552      1.00000
    129     -21.9379      1.00000
    130     -21.9102      1.00000
    131     -21.9007      1.00000
    132     -21.8804      1.00000
    133     -21.8675      1.00000
    134     -21.7968      1.00000
    135     -21.7636      1.00000
    136     -21.7517      1.00000
    137     -21.6864      1.00000
    138     -21.6838      1.00000
    139     -21.6389      1.00000
    140     -21.6299      1.00000
    141     -21.5541      1.00000
    142     -21.5034      1.00000
    143     -21.4731      1.00000
    144     -21.3555      1.00000
    145     -21.3149      1.00000
    146     -21.2814      1.00000
    147     -21.2749      1.00000
    148     -21.2048      1.00000
    149     -21.1468      1.00000
    150     -21.0933      1.00000
    151     -20.7157      1.00000
    152     -20.6989      1.00000
    153     -20.5739      1.00000
    154     -20.4872      1.00000
    155     -20.4403      1.00000
    156     -20.2215      1.00000
    157     -20.1838      1.00000
    158     -20.1135      1.00000
    159     -20.0987      1.00000
    160     -19.8738      1.00000
    161     -19.8151      1.00000
    162     -18.6832      1.00000
    163     -18.5526      1.00000
    164     -18.4004      1.00000
    165     -13.8637      1.00000
    166     -13.5256      1.00000
    167     -13.4235      1.00000
    168     -12.7322      1.00000
    169     -12.5428      1.00000
    170     -12.3876      1.00000
    171     -12.2456      1.00000
    172     -11.7135      1.00000
    173     -11.6139      1.00000
    174     -11.5646      1.00000
    175     -11.5197      1.00000
    176     -11.3073      1.00000
    177     -11.1585      1.00000
    178     -10.9154      1.00000
    179     -10.7754      1.00000
    180     -10.5933      1.00000
    181     -10.4718      1.00000
    182     -10.4312      1.00000
    183     -10.1673      1.00000
    184     -10.1297      1.00000
    185     -10.0672      1.00000
    186     -10.0176      1.00000
    187      -9.9362      1.00000
    188      -9.8611      1.00000
    189      -9.7939      1.00000
    190      -9.7317      1.00000
    191      -9.6724      1.00000
    192      -9.6145      1.00000
    193      -9.5903      1.00000
    194      -9.4870      1.00000
    195      -9.4200      1.00000
    196      -9.3884      1.00000
    197      -9.3194      1.00000
    198      -9.2079      1.00000
    199      -9.1706      1.00000
    200      -9.1450      1.00000
    201      -9.0703      1.00000
    202      -9.0286      1.00000
    203      -9.0002      1.00000
    204      -8.9490      1.00000
    205      -8.8730      1.00000
    206      -8.7864      1.00000
    207      -8.7392      1.00000
    208      -8.6868      1.00000
    209      -8.6575      1.00000
    210      -8.6115      1.00000
    211      -8.5562      1.00000
    212      -8.5485      1.00000
    213      -8.4911      1.00000
    214      -8.4605      1.00000
    215      -8.3921      1.00000
    216      -8.3398      1.00000
    217      -8.2367      1.00000
    218      -8.1776      1.00000
    219      -7.9341      1.00000
    220      -7.8848      1.00000
    221      -7.7333      1.00000
    222      -7.6873      1.00000
    223      -7.6656      1.00000
    224      -7.5142      1.00000
    225      -7.3920      1.00000
    226      -7.3592      1.00000
    227      -7.2444      1.00000
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    519       9.8547      0.00000
    520      10.6913      0.00000
 Fermi energy:         1.3592080035

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4091      1.00000
      2    -139.2931      1.00000
      3    -139.1539      1.00000
      4    -138.7523      1.00000
      5    -138.4380      1.00000
      6    -138.2392      1.00000
      7    -138.0847      1.00000
      8    -137.9989      1.00000
      9    -113.8263      1.00000
     10    -106.9070      1.00000
     11    -106.6286      1.00000
     12    -106.3655      1.00000
     13    -106.1765      1.00000
     14    -106.0613      1.00000
     15    -105.9558      1.00000
     16    -105.9509      1.00000
     17    -105.8993      1.00000
     18    -105.8850      1.00000
     19    -105.5395      1.00000
     20    -105.4201      1.00000
     21    -105.3807      1.00000
     22    -105.3021      1.00000
     23    -105.2800      1.00000
     24     -93.6481      1.00000
     25     -93.6327      1.00000
     26     -93.6044      1.00000
     27     -93.5411      1.00000
     28     -93.5252      1.00000
     29     -93.4672      1.00000
     30     -93.4096      1.00000
     31     -93.3730      1.00000
     32     -93.3296      1.00000
     33     -93.0038      1.00000
     34     -92.9776      1.00000
     35     -92.9202      1.00000
     36     -92.6970      1.00000
     37     -92.6579      1.00000
     38     -92.6072      1.00000
     39     -92.5124      1.00000
     40     -92.4453      1.00000
     41     -92.4047      1.00000
     42     -92.3548      1.00000
     43     -92.3071      1.00000
     44     -92.2698      1.00000
     45     -92.2373      1.00000
     46     -92.2136      1.00000
     47     -92.1600      1.00000
     48     -69.7583      1.00000
     49     -69.7453      1.00000
     50     -69.6619      1.00000
     51     -66.6493      1.00000
     52     -66.6372      1.00000
     53     -66.6222      1.00000
     54     -66.3737      1.00000
     55     -66.3528      1.00000
     56     -66.3443      1.00000
     57     -66.1223      1.00000
     58     -66.0998      1.00000
     59     -66.0587      1.00000
     60     -65.9366      1.00000
     61     -65.9022      1.00000
     62     -65.8770      1.00000
     63     -65.8198      1.00000
     64     -65.8010      1.00000
     65     -65.7531      1.00000
     66     -65.7259      1.00000
     67     -65.7146      1.00000
     68     -65.6811      1.00000
     69     -65.6752      1.00000
     70     -65.6671      1.00000
     71     -65.6514      1.00000
     72     -65.6441      1.00000
     73     -65.6437      1.00000
     74     -65.6428      1.00000
     75     -65.6204      1.00000
     76     -65.5766      1.00000
     77     -65.5696      1.00000
     78     -65.3094      1.00000
     79     -65.2819      1.00000
     80     -65.2100      1.00000
     81     -65.2008      1.00000
     82     -65.1558      1.00000
     83     -65.1407      1.00000
     84     -65.1290      1.00000
     85     -65.0889      1.00000
     86     -65.0868      1.00000
     87     -65.0656      1.00000
     88     -65.0559      1.00000
     89     -65.0441      1.00000
     90     -65.0111      1.00000
     91     -64.9585      1.00000
     92     -64.9443      1.00000
     93     -25.4650      1.00000
     94     -25.3965      1.00000
     95     -25.2525      1.00000
     96     -24.5880      1.00000
     97     -24.5491      1.00000
     98     -24.5190      1.00000
     99     -24.4522      1.00000
    100     -24.3771      1.00000
    101     -24.2944      1.00000
    102     -24.2545      1.00000
    103     -24.1993      1.00000
    104     -24.1035      1.00000
    105     -23.7777      1.00000
    106     -23.6258      1.00000
    107     -23.2457      1.00000
    108     -22.9231      1.00000
    109     -22.8736      1.00000
    110     -22.8063      1.00000
    111     -22.7315      1.00000
    112     -22.6628      1.00000
    113     -22.6247      1.00000
    114     -22.4794      1.00000
    115     -22.4363      1.00000
    116     -22.4121      1.00000
    117     -22.3846      1.00000
    118     -22.3308      1.00000
    119     -22.2692      1.00000
    120     -22.2546      1.00000
    121     -22.1592      1.00000
    122     -22.1541      1.00000
    123     -22.1385      1.00000
    124     -22.1150      1.00000
    125     -22.0971      1.00000
    126     -22.0644      1.00000
    127     -21.9917      1.00000
    128     -21.9548      1.00000
    129     -21.9254      1.00000
    130     -21.9046      1.00000
    131     -21.8956      1.00000
    132     -21.8794      1.00000
    133     -21.8538      1.00000
    134     -21.7963      1.00000
    135     -21.7629      1.00000
    136     -21.7463      1.00000
    137     -21.6842      1.00000
    138     -21.6670      1.00000
    139     -21.6383      1.00000
    140     -21.6298      1.00000
    141     -21.5537      1.00000
    142     -21.5032      1.00000
    143     -21.4554      1.00000
    144     -21.3550      1.00000
    145     -21.3143      1.00000
    146     -21.2779      1.00000
    147     -21.2052      1.00000
    148     -21.1747      1.00000
    149     -21.1467      1.00000
    150     -21.0932      1.00000
    151     -20.7123      1.00000
    152     -20.6815      1.00000
    153     -20.5628      1.00000
    154     -20.4862      1.00000
    155     -20.4400      1.00000
    156     -20.2208      1.00000
    157     -20.1780      1.00000
    158     -20.0993      1.00000
    159     -20.0939      1.00000
    160     -19.8734      1.00000
    161     -19.8128      1.00000
    162     -18.6796      1.00000
    163     -18.5526      1.00000
    164     -18.3999      1.00000
    165     -13.8624      1.00000
    166     -13.5245      1.00000
    167     -13.4219      1.00000
    168     -12.7286      1.00000
    169     -12.5400      1.00000
    170     -12.3874      1.00000
    171     -12.2438      1.00000
    172     -11.7125      1.00000
    173     -11.6122      1.00000
    174     -11.5624      1.00000
    175     -11.5171      1.00000
    176     -11.3060      1.00000
    177     -11.1578      1.00000
    178     -10.9140      1.00000
    179     -10.7751      1.00000
    180     -10.5912      1.00000
    181     -10.4696      1.00000
    182     -10.4293      1.00000
    183     -10.1664      1.00000
    184     -10.1243      1.00000
    185     -10.0631      1.00000
    186     -10.0162      1.00000
    187      -9.9347      1.00000
    188      -9.8598      1.00000
    189      -9.7921      1.00000
    190      -9.7281      1.00000
    191      -9.6708      1.00000
    192      -9.6109      1.00000
    193      -9.5882      1.00000
    194      -9.4865      1.00000
    195      -9.4180      1.00000
    196      -9.3862      1.00000
    197      -9.3170      1.00000
    198      -9.2055      1.00000
    199      -9.1696      1.00000
    200      -9.1433      1.00000
    201      -9.0685      1.00000
    202      -9.0265      1.00000
    203      -8.9990      1.00000
    204      -8.9470      1.00000
    205      -8.8680      1.00000
    206      -8.7825      1.00000
    207      -8.7354      1.00000
    208      -8.6831      1.00000
    209      -8.6557      1.00000
    210      -8.6096      1.00000
    211      -8.5544      1.00000
    212      -8.5478      1.00000
    213      -8.4905      1.00000
    214      -8.4597      1.00000
    215      -8.3918      1.00000
    216      -8.3353      1.00000
    217      -8.2298      1.00000
    218      -8.1766      1.00000
    219      -7.9323      1.00000
    220      -7.8636      1.00000
    221      -7.7289      1.00000
    222      -7.6792      1.00000
    223      -7.6649      1.00000
    224      -7.5112      1.00000
    225      -7.3908      1.00000
    226      -7.3460      1.00000
    227      -7.2410      1.00000
    228      -7.1948      1.00000
    229      -7.0185      1.00000
    230      -6.9109      1.00000
    231      -6.8667      1.00000
    232      -6.8514      1.00000
    233      -6.8074      1.00000
    234      -6.7834      1.00000
    235      -6.7026      1.00000
    236      -6.6588      1.00000
    237      -6.6286      1.00000
    238      -6.5629      1.00000
    239      -6.5535      1.00000
    240      -6.5361      1.00000
    241      -6.5125      1.00000
    242      -6.4354      1.00000
    243      -6.4240      1.00000
    244      -6.3857      1.00000
    245      -6.3579      1.00000
    246      -6.3315      1.00000
    247      -6.3182      1.00000
    248      -6.2891      1.00000
    249      -6.2803      1.00000
    250      -6.2562      1.00000
    251      -6.2520      1.00000
    252      -6.2206      1.00000
    253      -6.1793      1.00000
    254      -6.1640      1.00000
    255      -6.1297      1.00000
    256      -6.0848      1.00000
    257      -6.0714      1.00000
    258      -6.0178      1.00000
    259      -6.0100      1.00000
    260      -5.9718      1.00000
    261      -5.9411      1.00000
    262      -5.9083      1.00000
    263      -5.8247      1.00000
    264      -5.7724      1.00000
    265      -5.7425      1.00000
    266      -5.7099      1.00000
    267      -5.6583      1.00000
    268      -5.6487      1.00000
    269      -5.6254      1.00000
    270      -5.5696      1.00000
    271      -5.5341      1.00000
    272      -5.4798      1.00000
    273      -5.4434      1.00000
    274      -5.3955      1.00000
    275      -5.3771      1.00000
    276      -5.2821      1.00000
    277      -5.2409      1.00000
    278      -5.2228      1.00000
    279      -5.2089      1.00000
    280      -5.1913      1.00000
    281      -5.1473      1.00000
    282      -5.1294      1.00000
    283      -5.1159      1.00000
    284      -5.0939      1.00000
    285      -5.0574      1.00000
    286      -5.0165      1.00000
    287      -5.0010      1.00000
    288      -4.9804      1.00000
    289      -4.9320      1.00000
    290      -4.9150      1.00000
    291      -4.8886      1.00000
    292      -4.8858      1.00000
    293      -4.8435      1.00000
    294      -4.8143      1.00000
    295      -4.7824      1.00000
    296      -4.7673      1.00000
    297      -4.7340      1.00000
    298      -4.7211      1.00000
    299      -4.6654      1.00000
    300      -4.6620      1.00000
    301      -4.6244      1.00000
    302      -4.6045      1.00000
    303      -4.5625      1.00000
    304      -4.5422      1.00000
    305      -4.5185      1.00000
    306      -4.4993      1.00000
    307      -4.4627      1.00000
    308      -4.4512      1.00000
    309      -4.4327      1.00000
    310      -4.4021      1.00000
    311      -4.3926      1.00000
    312      -4.3821      1.00000
    313      -4.3528      1.00000
    314      -4.3304      1.00000
    315      -4.3086      1.00000
    316      -4.2787      1.00000
    317      -4.2352      1.00000
    318      -4.2021      1.00000
    319      -4.1420      1.00000
    320      -4.1234      1.00000
    321      -4.0932      1.00000
    322      -4.0817      1.00000
    323      -4.0637      1.00000
    324      -4.0537      1.00000
    325      -4.0160      1.00000
    326      -4.0075      1.00000
    327      -3.9848      1.00000
    328      -3.9606      1.00000
    329      -3.9209      1.00000
    330      -3.9113      1.00000
    331      -3.8937      1.00000
    332      -3.8877      1.00000
    333      -3.8787      1.00000
    334      -3.8548      1.00000
    335      -3.8243      1.00000
    336      -3.8035      1.00000
    337      -3.7808      1.00000
    338      -3.7480      1.00000
    339      -3.7331      1.00000
    340      -3.7209      1.00000
    341      -3.6743      1.00000
    342      -3.6581      1.00000
    343      -3.6370      1.00000
    344      -3.6129      1.00000
    345      -3.5923      1.00000
    346      -3.5189      1.00000
    347      -3.5135      1.00000
    348      -3.4678      1.00000
    349      -3.4647      1.00000
    350      -3.4103      1.00000
    351      -3.3916      1.00000
    352      -3.3761      1.00000
    353      -3.3391      1.00000
    354      -3.3154      1.00000
    355      -3.3038      1.00000
    356      -3.2361      1.00000
    357      -3.2057      1.00000
    358      -3.1719      1.00000
    359      -3.1417      1.00000
    360      -3.1197      1.00000
    361      -3.0792      1.00000
    362      -3.0544      1.00000
    363      -3.0229      1.00000
    364      -2.9737      1.00000
    365      -2.9651      1.00000
    366      -2.9632      1.00000
    367      -2.9159      1.00000
    368      -2.8345      1.00000
    369      -2.8207      1.00000
    370      -2.7703      1.00000
    371      -2.7228      1.00000
    372      -2.6544      1.00000
    373      -2.5501      1.00000
    374      -2.4486      1.00000
    375      -2.3464      1.00000
    376      -2.2605      1.00000
    377      -2.1613      1.00000
    378      -2.0935      1.00000
    379      -2.0274      1.00000
    380      -1.8841      1.00000
    381      -0.3831      1.00000
    382      -0.3323      1.00000
    383      -0.2683      1.00000
    384      -0.1909      1.00000
    385      -0.0027      1.00000
    386       2.2334      0.00000
    387       3.7409      0.00000
    388       4.3737      0.00000
    389       4.7142      0.00000
    390       4.8164      0.00000
    391       5.0077      0.00000
    392       5.0281      0.00000
    393       5.0480      0.00000
    394       5.1488      0.00000
    395       5.3890      0.00000
    396       5.5603      0.00000
    397       5.6401      0.00000
    398       5.7433      0.00000
    399       5.8709      0.00000
    400       5.8903      0.00000
    401       5.9382      0.00000
    402       5.9860      0.00000
    403       6.0049      0.00000
    404       6.0129      0.00000
    405       6.0305      0.00000
    406       6.0944      0.00000
    407       6.2172      0.00000
    408       6.2789      0.00000
    409       6.3729      0.00000
    410       6.4044      0.00000
    411       6.5110      0.00000
    412       6.6140      0.00000
    413       6.6826      0.00000
    414       6.7105      0.00000
    415       6.7621      0.00000
    416       6.8023      0.00000
    417       6.8334      0.00000
    418       6.8473      0.00000
    419       6.8843      0.00000
    420       6.9129      0.00000
    421       6.9470      0.00000
    422       6.9972      0.00000
    423       7.0023      0.00000
    424       7.0265      0.00000
    425       7.0816      0.00000
    426       7.1095      0.00000
    427       7.1123      0.00000
    428       7.1608      0.00000
    429       7.1982      0.00000
    430       7.2059      0.00000
    431       7.2465      0.00000
    432       7.2820      0.00000
    433       7.2890      0.00000
    434       7.3309      0.00000
    435       7.3487      0.00000
    436       7.3684      0.00000
    437       7.3866      0.00000
    438       7.4214      0.00000
    439       7.4393      0.00000
    440       7.4768      0.00000
    441       7.4987      0.00000
    442       7.5512      0.00000
    443       7.5576      0.00000
    444       7.6144      0.00000
    445       7.6205      0.00000
    446       7.6608      0.00000
    447       7.6944      0.00000
    448       7.7206      0.00000
    449       7.7409      0.00000
    450       7.7526      0.00000
    451       7.7818      0.00000
    452       7.8186      0.00000
    453       7.8510      0.00000
    454       7.8908      0.00000
    455       7.9007      0.00000
    456       7.9315      0.00000
    457       7.9570      0.00000
    458       7.9835      0.00000
    459       8.0004      0.00000
    460       8.0253      0.00000
    461       8.0638      0.00000
    462       8.0910      0.00000
    463       8.1155      0.00000
    464       8.1341      0.00000
    465       8.1738      0.00000
    466       8.1891      0.00000
    467       8.2059      0.00000
    468       8.2199      0.00000
    469       8.2810      0.00000
    470       8.3197      0.00000
    471       8.3312      0.00000
    472       8.3778      0.00000
    473       8.3857      0.00000
    474       8.4019      0.00000
    475       8.4553      0.00000
    476       8.4643      0.00000
    477       8.5091      0.00000
    478       8.5217      0.00000
    479       8.5506      0.00000
    480       8.5672      0.00000
    481       8.6309      0.00000
    482       8.6797      0.00000
    483       8.7149      0.00000
    484       8.7378      0.00000
    485       8.7528      0.00000
    486       8.7819      0.00000
    487       8.8073      0.00000
    488       8.8248      0.00000
    489       8.9108      0.00000
    490       8.9237      0.00000
    491       8.9727      0.00000
    492       8.9814      0.00000
    493       9.0264      0.00000
    494       9.0500      0.00000
    495       9.1143      0.00000
    496       9.1265      0.00000
    497       9.1531      0.00000
    498       9.1802      0.00000
    499       9.1978      0.00000
    500       9.2258      0.00000
    501       9.2749      0.00000
    502       9.2960      0.00000
    503       9.3477      0.00000
    504       9.3573      0.00000
    505       9.3666      0.00000
    506       9.4044      0.00000
    507       9.4454      0.00000
    508       9.4601      0.00000
    509       9.4748      0.00000
    510       9.5274      0.00000
    511       9.5921      0.00000
    512       9.6122      0.00000
    513       9.6418      0.00000
    514       9.6870      0.00000
    515       9.7027      0.00000
    516       9.7827      0.00000
    517       9.8130      0.00000
    518       9.8253      0.00000
    519       9.8648      0.00000
    520      10.1873      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
-79.960  16.036 -16.293  -0.004   0.033  -0.001  -0.003   0.030
 16.036   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.012  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.228   0.034  -0.030 -63.845   0.029
  0.033  -0.010   0.012   0.034 -73.136  -0.010   0.029 -63.767
 -0.001   0.005  -0.005  -0.030  -0.010 -73.161  -0.026  -0.009
 -0.003  -0.003   0.001 -63.845   0.029  -0.026 -55.719   0.025
  0.030  -0.011   0.002   0.029 -63.767  -0.009   0.025 -55.652
 -0.001   0.005  -0.002  -0.026  -0.009 -63.788  -0.022  -0.008
  0.009   0.007  -0.013   8.612   0.017  -0.012   5.039   0.012
  0.048   0.011  -0.053   0.017   8.643  -0.001   0.012   5.064
 -0.020  -0.011   0.027  -0.012  -0.001   8.638  -0.006   0.004
 -0.034   0.004  -0.027  -0.006   0.000  -0.004  -0.004   0.002
  0.038  -0.006   0.025   0.036   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.001  -0.025   0.000  -0.006   0.035   0.002  -0.004
  0.037  -0.004   0.018  -0.004  -0.001  -0.004  -0.005  -0.002
  0.016  -0.009   0.045   0.009   0.007  -0.013   0.009   0.005
 -0.025   0.009  -0.031  -0.033  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.030  -0.005   0.001  -0.031
 -0.005  -0.007   0.048   0.007   0.011  -0.042   0.005   0.010
 -0.024   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.003   0.020  -0.013  -0.014  -0.013   0.027  -0.014  -0.013
  0.015  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.020
  0.017   0.022  -0.012  -0.013  -0.017   0.047  -0.013  -0.017
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.013   0.008
 -0.009  -0.002   0.024   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.006  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.001   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.016
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.920  16.014 -16.305  -0.011   0.023   0.011  -0.010   0.019
 16.014   3.751  -6.494   0.002  -0.005  -0.002   0.002  -0.004
-16.305  -6.494  15.873  -0.017  -0.020   0.027  -0.010  -0.012
 -0.011   0.002  -0.017 -73.167   0.008  -0.006 -63.801   0.011
  0.023  -0.005  -0.020   0.008 -73.103   0.006   0.011 -63.744
  0.011  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.019  -0.004  -0.012   0.011 -63.744  -0.001   0.013 -55.632
  0.011  -0.003   0.015  -0.011  -0.001 -63.777  -0.014  -0.006
 -0.014  -0.002   0.024   8.625  -0.040   0.052   5.063  -0.045
  0.012   0.000   0.029  -0.040   8.625   0.063  -0.045   5.058
  0.018   0.003  -0.038   0.052   0.063   8.568   0.059   0.070
 -0.010  -0.029   0.034  -0.004   0.008  -0.014  -0.005   0.007
  0.011   0.022  -0.027   0.034  -0.005   0.008   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.044   0.002  -0.001   0.041
  0.002  -0.034   0.038   0.008  -0.001   0.023   0.007  -0.003
  0.012   0.016  -0.020  -0.011  -0.006   0.000  -0.012  -0.005
 -0.037   0.014   0.066  -0.001  -0.005   0.006  -0.002  -0.003
  0.025  -0.010  -0.046  -0.024   0.006  -0.005  -0.021   0.006
 -0.036   0.006   0.018  -0.000  -0.029  -0.001  -0.001  -0.025
 -0.052   0.017   0.074  -0.005  -0.004  -0.019  -0.003  -0.004
  0.016  -0.007  -0.035  -0.000   0.003  -0.002  -0.001   0.002
  0.079   0.038  -0.016   0.025   0.004  -0.014   0.024   0.003
 -0.058  -0.029   0.012  -0.007  -0.019   0.004  -0.009  -0.018
  0.031   0.003   0.002   0.008  -0.008  -0.011   0.007  -0.011
  0.097   0.043  -0.018   0.004   0.027  -0.010   0.003   0.027
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.022  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.032   0.043  -0.048   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.025  -0.000
  0.001   0.003   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.194  -0.001  -0.013  -0.189   0.052   0.013   0.203  -0.056  -0.001  -0.006   0.003   0.145  -0.107   0.003   0.161
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.013   0.001   2.232   0.162  -0.221  -0.266  -0.173   0.236   0.008   0.004  -0.006  -0.003  -0.019   0.004   0.050
  0.000  -0.189   0.002   0.162   2.277  -0.260  -0.173  -0.312   0.277   0.004   0.010  -0.007   0.044  -0.019   0.027   0.016
  0.001   0.052  -0.002  -0.221  -0.260   2.500   0.236   0.277  -0.553  -0.006  -0.007   0.016  -0.113   0.045  -0.029  -0.097
  0.000   0.013  -0.001  -0.266  -0.173   0.236   0.308   0.185  -0.252  -0.008  -0.005   0.007   0.004   0.020  -0.005  -0.054
 -0.001   0.203  -0.001  -0.173  -0.312   0.277   0.185   0.354  -0.296  -0.005  -0.009   0.008  -0.048   0.020  -0.030  -0.017
 -0.001  -0.056   0.002   0.236   0.277  -0.553  -0.252  -0.296   0.614   0.007   0.008  -0.016   0.124  -0.050   0.031   0.106
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.145  -0.000  -0.003   0.044  -0.113   0.004  -0.048   0.124  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.022
 -0.000  -0.107   0.000  -0.019  -0.019   0.045   0.020   0.020  -0.050   0.000  -0.000   0.002   0.018   1.989  -0.001   0.022
 -0.000   0.003  -0.000   0.004   0.027  -0.029  -0.005  -0.030   0.031  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.161  -0.000   0.050   0.016  -0.097  -0.054  -0.017   0.106   0.002   0.000  -0.002  -0.022   0.022  -0.003   1.972
 -0.000  -0.088   0.000  -0.099  -0.027   0.030   0.108   0.029  -0.033  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.019
  0.000  -0.010  -0.000  -0.018  -0.016   0.029   0.020   0.017  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.014  -0.015  -0.014  -0.015   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.019   0.031   0.016   0.021  -0.034  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -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
  0.001   0.775  -0.001  -0.164  -0.336   0.292   0.179   0.366  -0.319  -0.005  -0.010   0.009  -0.131   0.109  -0.015  -0.143
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.045   0.060  -0.059  -0.049  -0.069   0.068   0.001   0.002  -0.002   0.052  -0.060   0.015   0.023
 -0.000  -0.336   0.001   0.060   0.135  -0.109  -0.069  -0.149   0.123   0.002   0.004  -0.003   0.034  -0.047  -0.043   0.067
  0.001   0.292  -0.001  -0.059  -0.109   0.123   0.068   0.123  -0.138  -0.002  -0.003   0.003  -0.065   0.029  -0.030  -0.090
  0.000   0.179  -0.000  -0.049  -0.069   0.068   0.053   0.079  -0.079  -0.001  -0.002   0.002  -0.057   0.066  -0.016  -0.026
  0.000   0.366  -0.001  -0.069  -0.149   0.123   0.079   0.163  -0.139  -0.002  -0.005   0.004  -0.037   0.051   0.047  -0.073
 -0.000  -0.319   0.001   0.068   0.123  -0.138  -0.079  -0.139   0.155   0.002   0.004  -0.004   0.070  -0.032   0.032   0.098
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.052   0.034  -0.065  -0.057  -0.037   0.070   0.002   0.001  -0.002   0.015  -0.016   0.001   0.020
  0.000   0.109  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.032  -0.002  -0.002   0.001  -0.016   0.008  -0.001  -0.017
 -0.000  -0.015   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.032   0.001  -0.002  -0.001   0.001  -0.001  -0.007   0.001
 -0.000  -0.143   0.001   0.023   0.067  -0.090  -0.026  -0.073   0.098   0.001   0.003  -0.003   0.020  -0.017   0.001   0.017
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.003   0.024  -0.066   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001  -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      0.0042: real time      0.0042
    FORNL :  cpu time      0.2431: real time      0.2437
    STRESS:  cpu time      2.6003: real time      2.6064
    FORCOR:  cpu time      0.3848: real time      0.3857
    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  1028.37917  1028.37917  1028.37917
  Ewald    1628.50523  1818.56782 -9159.80487  -213.40447  -801.88822 -1761.41053
  Hartree 24395.66868 24568.10411 15090.14414  -198.54431  -772.62282 -1628.73437
  E(xc)   -4579.20690 -4579.75769 -4579.51161     0.44839     0.00634     0.25951
  Local  -41451.20762-41805.50965-21347.12483   399.32810  1577.06123  3386.20920
  n-local   431.22012   436.85985   422.73353    -3.44383    -0.71365    -3.14529
  augment  3756.84588  3755.23050  3755.97264     2.64945    -0.55846     1.35731
  Kinetic 14789.90011 14778.15769 14788.03805    12.74045    -1.14427     5.52352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10467     0.03179    -1.17379    -0.22623     0.14014     0.05935
  in kB       0.07534     0.02289    -0.84489    -0.16284     0.10088     0.04272
  external pressure =       -0.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.87
      direct lattice vectors                 reciprocal lattice vectors
    13.869977053  0.045402720  0.075456794     0.071966316  0.041309991 -0.000619455
    -6.897036164 12.015360030  0.000199675    -0.000270217  0.083071698 -0.000315072
     0.085570241  0.050843259 13.331906435    -0.000407316 -0.000235053  0.075011538

  length of vectors
    13.870256616 13.854168489 13.332277993     0.082982225  0.083072735  0.075013012


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.190E+03 -.188E+03 0.249E+03   -.193E+03 0.190E+03 -.240E+03   0.358E+01 -.185E+01 -.854E+01
   0.177E+02 -.176E+03 -.319E+03   -.724E+01 0.177E+03 0.319E+03   -.105E+02 -.101E+01 0.563E+00
   -.379E+02 -.341E+03 -.359E+03   0.425E+02 0.349E+03 0.361E+03   -.463E+01 -.822E+01 -.200E+01
   -.245E+03 0.233E+02 -.313E+03   0.239E+03 -.323E+02 0.315E+03   0.607E+01 0.897E+01 -.238E+01
   -.373E+03 0.118E+03 -.428E+03   0.362E+03 -.119E+03 0.427E+03   0.113E+02 0.591E+00 0.143E+01
   0.273E+03 -.175E+02 0.234E+03   -.282E+03 0.178E+02 -.237E+03   0.898E+01 -.334E+00 0.280E+01
   0.354E+03 -.285E+03 0.357E+03   -.363E+03 0.286E+03 -.358E+03   0.913E+01 -.497E+00 0.114E+01
   0.194E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.627E+01 -.970E+01 -.336E+01
   -.119E+03 0.554E+03 0.377E+03   0.121E+03 -.548E+03 -.375E+03   -.278E+01 -.590E+01 -.219E+01
   -.178E+03 -.195E+03 -.151E+03   0.172E+03 0.203E+03 0.153E+03   0.575E+01 -.815E+01 -.131E+01
   0.253E+03 0.734E+02 -.237E+03   -.249E+03 -.735E+02 0.239E+03   -.376E+01 0.484E-01 -.260E+01
   -.900E+02 -.289E+03 0.181E+03   0.945E+02 0.285E+03 -.185E+03   -.454E+01 0.396E+01 0.352E+01
   0.358E+03 0.343E+02 -.314E+03   -.356E+03 -.400E+02 0.317E+03   -.112E+01 0.576E+01 -.301E+01
   0.696E+02 -.171E+03 0.200E+03   -.812E+02 0.172E+03 -.204E+03   0.115E+02 -.826E+00 0.406E+01
   -.449E+03 -.270E+03 0.320E+03   0.461E+03 0.268E+03 -.327E+03   -.115E+02 0.209E+01 0.664E+01
   0.144E+03 -.123E+03 0.236E+03   -.154E+03 0.127E+03 -.240E+03   0.105E+02 -.437E+01 0.449E+01
   0.414E+03 -.522E+02 0.342E+03   -.415E+03 0.572E+02 -.344E+03   0.658E+00 -.492E+01 0.203E+01
   0.191E+03 -.836E+02 -.953E+02   -.194E+03 0.782E+02 0.992E+02   0.388E+01 0.541E+01 -.397E+01
   -.952E+02 0.221E+03 -.137E+03   0.945E+02 -.218E+03 0.137E+03   0.611E+00 -.343E+01 -.548E-01
   0.527E+00 -.191E+03 -.255E+03   0.169E+01 0.201E+03 0.261E+03   -.224E+01 -.992E+01 -.589E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.113E+01 0.331E+00 0.377E+00
   -.221E+03 0.284E+02 0.134E+03   0.220E+03 -.236E+02 -.135E+03   0.990E+00 -.469E+01 0.736E+00
   -.272E+02 -.300E+03 -.333E+03   0.281E+02 0.311E+03 0.339E+03   -.853E+00 -.107E+02 -.573E+01
   -.103E+02 0.124E+03 0.849E+02   0.927E+01 -.118E+03 -.814E+02   0.102E+01 -.655E+01 -.369E+01
   -.101E+03 -.908E+01 -.743E+02   0.992E+02 0.125E+02 0.712E+02   0.174E+01 -.349E+01 0.325E+01
   -.161E+02 -.726E+02 0.735E+02   0.147E+02 0.740E+02 -.722E+02   0.147E+01 -.150E+01 -.142E+01
   0.624E+02 0.221E+03 0.114E+03   -.662E+02 -.220E+03 -.113E+03   0.392E+01 -.929E+00 -.148E+01
   -.339E+02 0.877E+02 0.962E+02   0.356E+02 -.824E+02 -.937E+02   -.185E+01 -.550E+01 -.258E+01
   -.104E+03 0.379E+02 -.110E+03   0.989E+02 -.354E+02 0.107E+03   0.541E+01 -.263E+01 0.318E+01
   -.172E+03 0.499E+02 -.141E+03   0.167E+03 -.459E+02 0.138E+03   0.547E+01 -.425E+01 0.365E+01
   0.900E+02 -.184E+01 0.988E+02   -.898E+02 0.146E+01 -.984E+02   -.223E+00 0.381E+00 -.357E+00
   -.150E+03 -.101E+02 0.456E+02   0.150E+03 0.686E+01 -.433E+02   0.637E-01 0.338E+01 -.238E+01
   0.111E+03 0.975E+02 -.987E+02   -.111E+03 -.996E+02 0.964E+02   0.396E+00 0.218E+01 0.230E+01
   0.562E+02 -.699E+02 -.854E+02   -.566E+02 0.708E+02 0.853E+02   0.458E+00 -.897E+00 0.699E-01
   0.189E+02 0.987E+02 -.581E+02   -.148E+02 -.980E+02 0.567E+02   -.430E+01 -.720E+00 0.147E+01
   -.177E+03 -.164E+03 0.121E+03   0.177E+03 0.159E+03 -.118E+03   0.205E+00 0.522E+01 -.313E+01
   0.142E+03 0.113E+03 -.100E+03   -.139E+03 -.115E+03 0.983E+02   -.257E+01 0.183E+01 0.186E+01
   -.151E+03 0.134E+03 -.299E+03   0.168E+03 -.117E+03 0.326E+03   -.168E+02 -.171E+02 -.268E+02
   0.925E+01 0.204E+03 -.374E+03   -.113E+01 -.200E+03 0.405E+03   -.813E+01 -.472E+01 -.310E+02
   0.111E+03 -.198E+03 -.286E+03   -.121E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.918E+01
   -.144E+03 0.279E+01 0.308E+03   0.141E+03 0.243E+02 -.333E+03   0.211E+01 -.272E+02 0.248E+02
   0.206E+03 -.217E+03 0.347E+03   -.215E+03 0.236E+03 -.362E+03   0.903E+01 -.187E+02 0.156E+02
   0.965E+02 -.190E+03 -.427E+03   -.109E+03 0.205E+03 0.440E+03   0.130E+02 -.156E+02 -.133E+02
   -.170E+03 -.116E+02 0.295E+03   0.167E+03 0.381E+02 -.319E+03   0.307E+01 -.266E+02 0.234E+02
   -.855E+02 -.203E+03 -.192E+03   0.621E+02 0.219E+03 0.205E+03   0.234E+02 -.158E+02 -.136E+02
   0.143E+03 -.136E+03 0.181E+03   -.168E+03 0.126E+03 -.189E+03   0.250E+02 0.950E+01 0.809E+01
   -.120E+03 -.478E+02 0.504E+03   0.117E+03 0.629E+02 -.521E+03   0.290E+01 -.152E+02 0.165E+02
   0.206E+02 0.158E+03 -.370E+03   -.119E+02 -.148E+03 0.398E+03   -.864E+01 -.105E+02 -.288E+02
   0.231E+02 0.109E+03 0.406E+03   -.250E+02 -.874E+02 -.432E+03   0.188E+01 -.212E+02 0.259E+02
   0.442E+02 0.123E+03 -.315E+03   -.645E+02 -.108E+03 0.340E+03   0.204E+02 -.155E+02 -.252E+02
   -.151E+03 0.123E+03 0.301E+03   0.138E+03 -.124E+03 -.330E+03   0.129E+02 0.144E+01 0.293E+02
   -.571E+01 0.788E+02 -.371E+03   -.137E+02 -.615E+02 0.397E+03   0.195E+02 -.174E+02 -.257E+02
   0.738E+02 0.167E+03 0.327E+03   -.540E+02 -.172E+03 -.354E+03   -.198E+02 0.531E+01 0.274E+02
   0.190E+03 0.435E+02 -.269E+03   -.189E+03 -.652E+02 0.289E+03   -.868E+00 0.217E+02 -.201E+02
   -.161E+03 -.750E+02 0.408E+03   0.147E+03 0.736E+02 -.438E+03   0.143E+02 0.142E+01 0.298E+02
   -.248E+03 -.400E+03 0.119E+03   0.257E+03 0.419E+03 -.126E+03   -.904E+01 -.192E+02 0.674E+01
   0.622E+02 -.392E+03 0.462E+02   -.486E+02 0.411E+03 -.689E+02   -.136E+02 -.188E+02 0.229E+02
   0.342E+03 0.282E+02 -.945E+02   -.369E+03 -.812E+01 0.973E+02   0.270E+02 -.201E+02 -.283E+01
   -.218E+03 0.287E+03 0.159E+01   0.239E+03 -.320E+03 -.608E+01   -.207E+02 0.325E+02 0.451E+01
   -.120E+03 -.496E+03 0.811E+01   0.123E+03 0.521E+03 -.108E+02   -.328E+01 -.253E+02 0.269E+01
   0.487E+03 -.131E+03 -.998E+02   -.511E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.580E+01
   -.196E+03 0.242E+03 0.126E+02   0.217E+03 -.273E+03 -.170E+02   -.205E+02 0.312E+02 0.448E+01
   0.471E+03 -.184E+03 0.145E+02   -.495E+03 0.194E+03 -.117E+02   0.240E+02 -.104E+02 -.284E+01
   -.158E+03 0.383E+03 -.216E+02   0.157E+03 -.418E+03 0.156E+02   0.821E+00 0.354E+02 0.608E+01
   0.210E+03 -.402E+03 -.207E+02   -.220E+03 0.420E+03 0.212E+02   0.104E+02 -.187E+02 -.405E+00
   -.440E+03 0.652E+02 -.154E+03   0.464E+03 -.716E+02 0.164E+03   -.239E+02 0.642E+01 -.104E+02
   0.299E+03 -.248E+03 0.380E+02   -.297E+03 0.279E+03 -.280E+02   -.260E+01 -.316E+02 -.100E+02
   0.199E+03 -.380E+03 -.229E+02   -.211E+03 0.399E+03 0.238E+02   0.116E+02 -.191E+02 -.941E+00
   -.338E+03 -.130E+03 -.666E+02   0.370E+03 0.138E+03 0.846E+02   -.328E+02 -.776E+01 -.182E+02
   -.430E+03 0.105E+03 -.216E+03   0.460E+03 -.917E+02 0.223E+03   -.302E+02 -.129E+02 -.735E+01
   0.192E+03 0.399E+03 0.176E+03   -.221E+03 -.418E+03 -.185E+03   0.286E+02 0.192E+02 0.862E+01
   0.211E+03 0.292E+03 0.113E+03   -.243E+03 -.303E+03 -.117E+03   0.325E+02 0.112E+02 0.454E+01
   0.412E+02 0.423E+03 0.192E+03   -.652E+02 -.443E+03 -.198E+03   0.240E+02 0.201E+02 0.634E+01
   -.575E+02 -.938E+02 -.352E+03   0.362E+02 0.973E+02 0.379E+03   0.214E+02 -.354E+01 -.269E+02
   -.103E+03 -.115E+03 -.493E+03   0.114E+03 0.119E+03 0.520E+03   -.111E+02 -.408E+01 -.263E+02
   0.198E+03 0.592E+02 -.351E+03   -.197E+03 -.822E+02 0.378E+03   -.105E+01 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.136E+02 0.197E+02 0.164E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.118E+03 -.326E+03   -.199E+02 0.124E+02 0.263E+02
   0.248E+03 0.854E+02 -.369E+03   -.248E+03 -.109E+03 0.396E+03   -.757E+00 0.239E+02 -.274E+02
   0.582E+02 0.144E+03 0.282E+03   -.364E+02 -.154E+03 -.300E+03   -.217E+02 0.106E+02 0.186E+02
   0.117E+03 0.218E+02 -.307E+03   -.115E+03 -.439E+02 0.333E+03   -.196E+01 0.222E+02 -.259E+02
   -.120E+03 -.474E+01 0.296E+03   0.114E+03 0.280E+02 -.318E+03   0.541E+01 -.233E+02 0.225E+02
   -.245E+03 -.234E+03 0.407E+03   0.265E+03 0.220E+03 -.435E+03   -.204E+02 0.136E+02 0.278E+02
   -.114E+03 -.109E+03 -.539E+03   0.124E+03 0.106E+03 0.564E+03   -.946E+01 0.301E+01 -.244E+02
   0.169E+03 0.424E+03 0.362E+03   -.159E+03 -.442E+03 -.383E+03   -.100E+02 0.185E+02 0.206E+02
   0.125E+03 0.683E+02 0.489E+03   -.129E+03 -.775E+02 -.515E+03   0.357E+01 0.915E+01 0.258E+02
   -.245E+03 -.414E+02 -.348E+03   0.251E+03 0.221E+02 0.372E+03   -.607E+01 0.194E+02 -.242E+02
   0.247E+03 -.242E+02 0.565E+03   -.253E+03 0.171E+02 -.590E+03   0.521E+01 0.707E+01 0.256E+02
   0.485E+02 -.873E+02 0.365E+03   -.631E+02 0.727E+02 -.392E+03   0.147E+02 0.146E+02 0.276E+02
   -.940E+02 0.122E+03 -.246E+03   0.113E+03 -.106E+03 0.263E+03   -.195E+02 -.154E+02 -.161E+02
   -.363E+03 0.810E+01 -.381E+03   0.373E+03 -.271E+02 0.404E+03   -.975E+01 0.191E+02 -.231E+02
   0.125E+02 -.345E+02 0.800E+02   -.723E+01 0.252E+02 -.570E+02   -.527E+01 0.940E+01 -.232E+02
   0.312E+02 -.149E+02 -.630E+01   -.256E+02 0.633E+01 0.322E+01   -.560E+01 0.865E+01 0.312E+01
   0.192E+03 0.236E+03 0.250E+02   -.207E+03 -.246E+03 0.953E+00   0.149E+02 0.988E+01 -.260E+02
   -.238E+03 -.727E+02 -.873E+02   0.247E+03 0.769E+02 0.603E+02   -.833E+01 -.424E+01 0.271E+02
   0.246E+03 0.291E+03 0.431E+02   -.253E+03 -.295E+03 -.172E+02   0.783E+01 0.440E+01 -.259E+02
   0.146E+03 0.171E+03 0.833E+02   -.158E+03 -.181E+03 -.593E+02   0.122E+02 0.925E+01 -.240E+02
   -.252E+03 -.249E+02 0.692E+02   0.274E+03 0.274E+02 -.494E+02   -.218E+02 -.247E+01 -.199E+02
   -.385E+03 -.613E+02 -.860E+02   0.394E+03 0.643E+02 0.583E+02   -.890E+01 -.297E+01 0.277E+02
   0.898E+02 -.171E+03 -.272E+02   -.855E+02 0.164E+03 0.284E+02   -.431E+01 0.719E+01 -.121E+01
   0.135E+03 0.478E+02 -.732E+02   -.127E+03 -.487E+02 0.466E+02   -.831E+01 0.922E+00 0.266E+02
   -.206E+03 0.263E+03 -.423E+02   0.221E+03 -.275E+03 0.437E+02   -.149E+02 0.122E+02 -.142E+01
   0.323E+03 0.431E+02 -.700E+02   -.323E+03 -.441E+02 0.446E+02   0.138E+00 0.969E+00 0.255E+02
   0.908E+02 0.207E+02 -.293E+02   -.884E+02 -.207E+02 0.413E+01   -.232E+01 0.155E-01 0.252E+02
   -.144E+03 0.250E+03 -.379E+02   0.152E+03 -.273E+03 0.170E+02   -.876E+01 0.231E+02 0.210E+02
   -.291E+03 0.396E+03 -.418E+02   0.303E+03 -.412E+03 0.427E+02   -.121E+02 0.156E+02 -.851E+00
   -.135E+03 -.119E+03 0.184E+02   0.134E+03 0.116E+03 0.843E+01   0.942E+00 0.319E+01 -.269E+02
   -.565E+02 -.127E+03 -.757E+02   0.565E+02 0.130E+03 0.535E+02   0.727E-01 -.337E+01 0.223E+02
   -.176E+03 -.268E+03 0.244E+02   0.177E+03 0.267E+03 0.429E+01   -.106E+00 0.123E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.471E+01 0.194E+02 0.826E+01   -.196E-11 0.512E-12 0.540E-12   0.462E+01 -.194E+02 -.797E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17978      3.87095      3.55971         0.069727     -0.053699      0.045780
     -1.50060     10.52537     10.48356         0.008640     -0.010153     -0.024043
      5.39253      6.67544      6.09340         0.020739      0.002791      0.010277
      1.76270      5.48989     10.40696         0.030307      0.012580      0.038814
      8.54834      1.56595      6.11138         0.016335      0.024584      0.002740
     -1.41902     10.74927      7.31342         0.025674     -0.039904     -0.003654
      5.39043      6.66044      2.90332        -0.015281     -0.012566      0.012696
      1.55019      5.49744      7.29200        -0.012202      0.006449     -0.000519
      8.49490      1.41391      2.99838        -0.014247     -0.020167     -0.004250
     -1.41243      2.69487      1.56588        -0.114210     -0.062720     -0.034390
     -1.41400      5.43116     10.49682         0.001454     -0.038265     -0.004710
      3.00689      8.22849      7.18274        -0.009989     -0.001087     -0.004816
      5.41023      1.55843      6.23602         0.018279      0.014720     -0.039200
     10.86642      0.21663     11.77954        -0.020206      0.037547      0.019677
     10.02788      4.19931      2.80018         0.013527     -0.053789      0.027696
     -2.89633      8.12219      7.15286        -0.026558      0.044393      0.046342
      4.07592      3.94512      2.81031        -0.010461      0.014772     -0.013118
      5.29091      9.42362      1.65985         0.008775     -0.044167     -0.072695
     -3.67018     11.94447      1.52615        -0.092733      0.004764     -0.020079
      1.49368     10.83106     10.66182        -0.022149      0.031626     -0.043167
      8.51924      9.31906     11.84506        -0.014736     -0.000843     -0.026032
      1.72265      2.77539     11.74609        -0.031336      0.029948     -0.035014
      8.42699      6.73127      6.24825         0.012485      0.008847      0.016305
     -1.50153      5.34738      7.31735        -0.014521     -0.047713      0.029050
      8.47010      9.34093      1.61063         0.046637      0.073466      0.028842
     -3.76503     12.02761     11.71674        -0.000351      0.044146     -0.011157
      5.46908      1.19876      3.00427         0.018706      0.019116      0.034047
      5.39330      9.47114     11.78184        -0.013504      0.006675      0.078092
      3.13312      8.19404     10.42751        -0.010218     -0.004064     -0.033965
     10.12807      4.12696      6.04738         0.003340     -0.002420      0.067056
     -1.28301      2.65699     11.68395         0.017869     -0.014368     -0.014319
      1.58708     10.91881      7.39109        -0.037972      0.017296      0.021351
     -3.01442      7.97614     10.40400         0.040687      0.004625     -0.078486
      1.61033      2.57090      1.65337         0.022214     -0.034919     -0.027109
     10.86453      0.14675      1.70339        -0.018804      0.011863     -0.044197
      8.39212      6.76368      2.97673        -0.018937      0.022212      0.231154
      3.79896      4.11803      6.03623         0.017272     -0.024659     -0.008163
     11.67946      1.27442      2.30297         0.043783      0.027967      0.008573
     -2.24023      9.16747     11.06277         0.011384      0.005811      0.011218
      0.23469      5.86055     10.67671         0.000533      0.017134      0.012871
     -1.91925      6.65707      6.71962         0.017704     -0.019460     -0.017930
      1.82893      6.98682      6.83871         0.011104      0.019006     -0.014885
      7.07953      1.96854      6.51086        -0.013593     -0.000682      0.024859
      4.92564     10.80458     11.26255         0.011755     -0.021962     -0.014879
      7.03031      9.69847      1.91053         0.011364     -0.013934      0.004523
     -4.81697     10.92547     11.56928        -0.022324     -0.031043     -0.009301
      8.79266      2.93325      2.56052         0.003918      0.018326      0.005623
      4.55200      5.32046      6.62570        -0.000873      0.003576      0.008257
      5.00733      2.50342      2.35518        -0.014943      0.036687     -0.000164
      2.26216      9.24801     11.05170         0.020731     -0.018185      0.019189
      0.17543     10.85350      6.77528        -0.002415      0.002316      0.007631
      9.27718      5.19087      6.67065         0.029994     -0.037066     -0.009580
      0.11939      2.59173     11.06729         0.002411      0.006496      0.009412
      2.18687      1.20241      2.05508         0.004084     -0.029258      0.029531
      6.99308      6.72838      2.35055        -0.036756     -0.004926     -0.036426
     11.49986      4.06214      2.02508        -0.039015      0.012721     -0.008028
     -2.56730     11.73767     10.78557         0.014791     -0.010612      0.000125
     -1.91403      4.01194     11.35563         0.007683      0.001818      0.008059
     -2.26185      4.16048      6.57195        -0.012632      0.016666     -0.004668
      4.51568      7.94479      6.45742        -0.010237      0.010111      0.014022
      4.85252      0.16472      7.05145        -0.016572     -0.008105      0.023991
      4.60123      8.31071     11.03218         0.003994      0.007656     -0.002585
      4.74592      8.04264      2.47189         0.013995     -0.012795      0.004971
     -2.16806     12.02964      2.39537         0.011721     -0.013040      0.011916
     -4.49524      7.97010      6.67571         0.021127     -0.005266      0.005760
      2.36830      4.25731     11.19571        -0.015638      0.006281      0.006541
      2.46104      3.68789      2.23271         0.025874      0.053820     -0.009790
      9.28420      0.10233     11.25366         0.005716     -0.005606      0.005713
      8.97207      8.19373      2.57737        -0.004095      0.019656     -0.035058
      9.09255      0.28200      6.99123         0.014378     -0.026813      0.010472
      2.30197      4.33191      6.40206        -0.000078     -0.005059      0.011890
     -4.48623      8.16616     10.76092        -0.022455      0.002323      0.010550
      9.37463      0.32589      2.15217         0.002496      0.001980     -0.003661
      0.20573      2.68359      2.21356         0.000657      0.035835      0.017196
     -0.13249     10.73369     11.22165        -0.020934     -0.004106      0.007838
     -2.49200      6.69940     11.03056        -0.028407      0.027827      0.022896
     -0.02334      5.04784      7.01142         0.008055      0.006041     -0.004863
      2.43627      9.83682      6.76304         0.020669     -0.024358     -0.007775
      4.30164      2.84957      6.68305         0.002412      0.005125      0.005173
      6.83825      9.20256     11.42270         0.046651     -0.006610     -0.014186
      4.43455     10.81945      2.24043        -0.030769      0.019108      0.025701
      2.59275      1.34030     11.25464        -0.007158     -0.016494     -0.019947
      9.28376      5.73943      2.33082         0.029919     -0.007746     -0.044850
      6.81168      6.61158      6.78343        -0.012672     -0.000707      0.008167
      6.96453      0.96313      2.62724         0.004694     -0.003722     -0.019124
     -2.06160      9.50575      6.58199         0.003338      0.008771     -0.006382
      2.70770      6.79057     10.86067        -0.010684      0.004332      0.014257
      4.74391      5.39140      2.20052         0.011571     -0.009980      0.019142
     11.73250      1.59525     11.16091        -0.008944     -0.004627     -0.006845
     -4.46294     10.42978      1.85602        -0.023359     -0.005757     -0.027912
      9.66797      2.72432      6.50117         0.007881      0.008354     -0.010205
     -1.17412      2.46951     13.18727         0.013737     -0.005725     -0.039224
     -1.33754     10.43630      8.90254        -0.006006      0.006601      0.038638
     -1.78701      5.17049      8.78285         0.020241      0.018647     -0.014286
      3.25580      8.29235      8.93607        -0.020495     -0.008831      0.042671
      5.29042      1.22754      4.50160         0.018235     -0.005712     -0.005541
      5.13697      9.29032     13.26199         0.018731      0.013993     -0.041242
     -3.25074     12.06713     13.15102        -0.032373      0.036755     -0.002531
     10.27117      4.21169      4.56140         0.016712      0.009411     -0.049881
      5.48849      6.50593      4.49290        -0.002071     -0.000217     -0.042666
     -2.78241      8.00274      8.92041         0.015699     -0.007333      0.034287
      1.97117      5.25067      8.81274        -0.004536      0.020736      0.012449
      3.89115      4.04294      4.54026        -0.014807      0.003453      0.000708
     10.90523      0.15044      0.19622         0.014472     -0.019003      0.003511
      8.63930      8.82108      0.19242        -0.009420     -0.010182      0.012064
      8.78046      1.16139      4.56482        -0.010891     -0.008646     -0.015067
      1.52923     10.81369      8.88686         0.012190      0.000186     -0.008209
      1.61048      2.67506      0.13783        -0.005997     -0.047072      0.012184
      8.39951      6.71803      4.46746         0.010494     -0.001803     -0.151730
 -----------------------------------------------------------------------------------
    total drift:                               -0.091836     -0.013502      0.286406


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40900415 eV

  energy  without entropy=    -1006.40900415  energy(sigma->0) =    -1006.40900415
 
 d Force =-0.8716921E-05[-0.466E-03, 0.449E-03]  d Energy =-0.7690498E-05-0.103E-05
 d Force = 0.1427276E+01[ 0.143E+01, 0.143E+01]  d Ewald  = 0.1818603E+01-0.391E+00


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


    POTLOK:  cpu time      2.2514: real time      2.2568


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


 stress matrix after NEB project (eV)
      0.10467     -0.22649      0.05935
     -0.22623      0.03179      0.14145
      0.06000      0.14014     -1.17379
  FORCES: max atom, RMS     0.232990    0.049682
  FORCE total and by dimension    0.518692    0.231154
  Stress total and by dimension    1.240562    1.173789


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0027: real time      0.0027
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43007.65 KBytes
  max/ min on nodes  :       1482.50        918.41

    ORTHCH:  cpu time      0.1781: real time      0.1786
    POTLOK:  cpu time      2.3162: real time      2.3217
    EDDIAG:  cpu time      0.4728: real time      0.4739
     LOOP+:  cpu time    227.2088: real time    227.7780


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.6128: real time      2.6190
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6202: real time      2.6264

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.4093533E-03  (-0.1380499E-01)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710303 magnetization       0.0288659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73079995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31148448
  PAW double counting   =     84720.26260236   -92153.68289865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.75373249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40859481 eV

  energy without entropy =    -1006.40859481  energy(sigma->0) =    -1006.40859481


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




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


    TRIAL :  cpu time      2.9293: real time      2.9362
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9303: real time      2.9375

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.4269656E-03  (-0.4269664E-03)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710303 magnetization       0.0288659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73079995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31148448
  PAW double counting   =     84720.26260236   -92153.68289865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.75415946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40902178 eV

  energy without entropy =    -1006.40902178  energy(sigma->0) =    -1006.40902178


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




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


    TRIAL :  cpu time      3.4949: real time      3.5111
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4965: real time      3.5126

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.4104777E-04  (-0.4104831E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710303 magnetization       0.0288659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73079995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31148448
  PAW double counting   =     84720.26260236   -92153.68289865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.75420051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40906283 eV

  energy without entropy =    -1006.40906283  energy(sigma->0) =    -1006.40906283


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




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


    TRIAL :  cpu time      3.2140: real time      3.2229
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2150: real time      3.2243

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.2104440E-05  (-0.2105635E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1710303 magnetization       0.0288659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73079995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31148448
  PAW double counting   =     84720.26260236   -92153.68289865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.75420261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40906493 eV

  energy without entropy =    -1006.40906493  energy(sigma->0) =    -1006.40906493


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




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


    TRIAL :  cpu time      3.1157: real time      3.1241
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      3.2927: real time      3.3018

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.4566828E-06  (-0.4555533E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1720844 magnetization       0.0286826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73079995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31148448
  PAW double counting   =     84720.26260236   -92153.68289865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.75420307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40906539 eV

  energy without entropy =    -1006.40906539  energy(sigma->0) =    -1006.40906539


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




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


    POTLOK:  cpu time      0.4439: real time      0.4449
    SETDIJ:  cpu time      1.7630: real time      1.7676
    TRIAL :  cpu time      1.7137: real time      1.7187
    CORREC:  cpu time      3.0382: real time      3.0463
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.0987: real time      7.1181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365552E-05  (-0.4408521E-05)
 number of electron     771.0000135 magnetization       1.0000000
 augmentation part      164.1716305 magnetization       0.0286571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74604407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31802503
  PAW double counting   =     84721.80485684   -92155.26551947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.70513453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40906675 eV

  energy without entropy =    -1006.40906675  energy(sigma->0) =    -1006.40906675


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




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


    POTLOK:  cpu time      0.4117: real time      0.4127
    SETDIJ:  cpu time      1.7786: real time      1.7833
    TRIAL :  cpu time      1.7170: real time      1.7220
    CORREC:  cpu time      3.1461: real time      3.1546
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1927: real time      7.2122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4666625E-05  (-0.1994242E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715320 magnetization       0.0285704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.67331851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31491619
  PAW double counting   =     84721.71551746   -92155.13569552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.81524048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40907142 eV

  energy without entropy =    -1006.40907142  energy(sigma->0) =    -1006.40907142


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4105: real time      0.4117
    SETDIJ:  cpu time      1.8529: real time      1.8578
    TRIAL :  cpu time      1.7142: real time      1.7188
    CORREC:  cpu time      3.0972: real time      3.1066
    CHARGE:  cpu time      0.1714: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      7.2474: real time      7.2725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050708E-04  (-0.9845107E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1713603 magnetization       0.0286392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74083047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31522720
  PAW double counting   =     84721.75876824   -92155.19729419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72971216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40909193 eV

  energy without entropy =    -1006.40909193  energy(sigma->0) =    -1006.40909193


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4819: real time      0.4865
    SETDIJ:  cpu time      1.8891: real time      1.8953
    TRIAL :  cpu time      1.9313: real time      1.9361
    CORREC:  cpu time      3.2717: real time      3.2797
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.7207: real time      7.7448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409990E-04  (-0.3632471E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1714217 magnetization       0.0286979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.72329436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31354927
  PAW double counting   =     84721.71337181   -92155.14033034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.75715185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40910603 eV

  energy without entropy =    -1006.40910603  energy(sigma->0) =    -1006.40910603


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8321: real time      1.8365
    TRIAL :  cpu time      1.8003: real time      1.8049
    CORREC:  cpu time      3.0921: real time      3.1001
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.2949: real time      7.3137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4068061E-05  (-0.2886763E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1716296 magnetization       0.0287086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.72906606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31326356
  PAW double counting   =     84721.69998974   -92155.13122492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.74682187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40911010 eV

  energy without entropy =    -1006.40911010  energy(sigma->0) =    -1006.40911010


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4375
    SETDIJ:  cpu time      1.8585: real time      1.8634
    TRIAL :  cpu time      1.7144: real time      1.7194
    CORREC:  cpu time      3.1471: real time      3.1558
    CHARGE:  cpu time      0.1674: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      7.3252: real time      7.3453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2906250E-05  (-0.3833044E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1717013 magnetization       0.0286903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74779837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31367105
  PAW double counting   =     84721.69268403   -92155.13764717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.71477198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40911300 eV

  energy without entropy =    -1006.40911300  energy(sigma->0) =    -1006.40911300


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4301: real time      0.4312
    SETDIJ:  cpu time      1.8359: real time      1.8407
    TRIAL :  cpu time      1.9464: real time      1.9519
    CORREC:  cpu time      3.1646: real time      3.1733
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.5264: real time      7.5473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4268295E-05  (-0.2676042E-05)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1717672 magnetization       0.0286681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73259728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31278429
  PAW double counting   =     84721.62311073   -92155.06537383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.73179062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40911727 eV

  energy without entropy =    -1006.40911727  energy(sigma->0) =    -1006.40911727


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4711: real time      0.4725
    SETDIJ:  cpu time      2.1605: real time      2.1661
    TRIAL :  cpu time      1.9677: real time      1.9733
    CORREC:  cpu time      3.2466: real time      3.2553
    CHARGE:  cpu time      0.1888: real time      0.1895
    --------------------------------------------
      LOOP:  cpu time      8.0361: real time      8.0582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2781395E-05  (-0.9115206E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1717728 magnetization       0.0286721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73539136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31283425
  PAW double counting   =     84721.57373546   -92155.01767767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72737017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912005 eV

  energy without entropy =    -1006.40912005  energy(sigma->0) =    -1006.40912005


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.8078: real time      1.8126
    TRIAL :  cpu time      1.7508: real time      1.7559
    CORREC:  cpu time      3.1293: real time      3.1377
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2618: real time      7.2814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1797453E-06  (-0.3809357E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1717338 magnetization       0.0286816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74321846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31317241
  PAW double counting   =     84721.57063368   -92155.01632676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.71813054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912023 eV

  energy without entropy =    -1006.40912023  energy(sigma->0) =    -1006.40912023


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4115: real time      0.4125
    SETDIJ:  cpu time      1.8339: real time      1.8388
    TRIAL :  cpu time      1.7563: real time      1.7614
    CORREC:  cpu time      3.2072: real time      3.2158
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3476: real time      7.3675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1284061E-06  (-0.6425142E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1716158 magnetization       0.0286966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74534824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31330110
  PAW double counting   =     84721.57016341   -92155.01439643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.71758939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912010 eV

  energy without entropy =    -1006.40912010  energy(sigma->0) =    -1006.40912010


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4205
    SETDIJ:  cpu time      1.8209: real time      1.8255
    TRIAL :  cpu time      1.7661: real time      1.7712
    CORREC:  cpu time      3.1791: real time      3.1876
    CHARGE:  cpu time      0.1516: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3381: real time      7.3586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6402406E-06  (-0.4181413E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715818 magnetization       0.0287051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73927221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31316125
  PAW double counting   =     84721.56559439   -92155.00278811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.73056551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912074 eV

  energy without entropy =    -1006.40912074  energy(sigma->0) =    -1006.40912074


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4738
    SETDIJ:  cpu time      1.8421: real time      1.8469
    TRIAL :  cpu time      1.8828: real time      1.8882
    CORREC:  cpu time      3.1778: real time      3.1863
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      7.5439: real time      7.5643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1981971E-06  (-0.2181967E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715863 magnetization       0.0286972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74440367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31345918
  PAW double counting   =     84721.57330344   -92155.01037656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72585277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912094 eV

  energy without entropy =    -1006.40912094  energy(sigma->0) =    -1006.40912094


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4210
    SETDIJ:  cpu time      1.8017: real time      1.8062
    TRIAL :  cpu time      1.7366: real time      1.7416
    CORREC:  cpu time      2.5558: real time      2.5627
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.6532: real time      6.6715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965818E-06  ( 0.3396667E-06)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715910 magnetization       0.0286899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74398298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31350032
  PAW double counting   =     84721.57275324   -92155.00997593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72616522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912114 eV

  energy without entropy =    -1006.40912114  energy(sigma->0) =    -1006.40912114


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4143: real time      0.4153
    SETDIJ:  cpu time      1.8173: real time      1.8221
    TRIAL :  cpu time      1.7253: real time      1.7303
    CORREC:  cpu time      2.6122: real time      2.6188
    CHARGE:  cpu time      0.1471: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      6.7173: real time      6.7353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7026974E-06  ( 0.8658001E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715899 magnetization       0.0286977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74316082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31356712
  PAW double counting   =     84721.57224320   -92155.00951662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72700416
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912184 eV

  energy without entropy =    -1006.40912184  energy(sigma->0) =    -1006.40912184


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4473
    SETDIJ:  cpu time      1.8135: real time      1.8183
    TRIAL :  cpu time      1.7052: real time      1.7099
    CORREC:  cpu time      2.6143: real time      2.6213
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.7184: real time      6.7365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6020709E-06  ( 0.1939859E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715852 magnetization       0.0287028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74332695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31359976
  PAW double counting   =     84721.57282212   -92155.01002372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72694309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912244 eV

  energy without entropy =    -1006.40912244  energy(sigma->0) =    -1006.40912244


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4123: real time      0.4135
    SETDIJ:  cpu time      1.8123: real time      1.8169
    TRIAL :  cpu time      1.9186: real time      1.9240
    CORREC:  cpu time      2.7472: real time      2.7545
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.0349: real time      7.0541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1769527E-05  ( 0.2339329E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715876 magnetization       0.0286968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74277669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31363093
  PAW double counting   =     84721.57229587   -92155.00906180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72796196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912421 eV

  energy without entropy =    -1006.40912421  energy(sigma->0) =    -1006.40912421


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4886
    SETDIJ:  cpu time      1.8178: real time      1.8226
    TRIAL :  cpu time      1.8187: real time      1.8237
    CORREC:  cpu time      2.6172: real time      2.6241
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.8793: real time      6.8978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6856717E-06  ( 0.1118585E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715799 magnetization       0.0286977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74313681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31367508
  PAW double counting   =     84721.57222383   -92155.00920423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72743222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912490 eV

  energy without entropy =    -1006.40912490  energy(sigma->0) =    -1006.40912490


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4142
    SETDIJ:  cpu time      1.8572: real time      1.8618
    TRIAL :  cpu time      1.7292: real time      1.7343
    CORREC:  cpu time      2.5724: real time      2.5792
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.7105: real time      6.7290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6221526E-06  ( 0.1321341E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715946 magnetization       0.0286990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74185444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31364396
  PAW double counting   =     84721.57041619   -92155.00665696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72942372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912552 eV

  energy without entropy =    -1006.40912552  energy(sigma->0) =    -1006.40912552


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4139
    SETDIJ:  cpu time      1.8062: real time      1.8109
    TRIAL :  cpu time      1.7793: real time      1.7844
    CORREC:  cpu time      2.6008: real time      2.6077
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7376: real time      6.7561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4771427E-06  ( 0.1199653E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715607 magnetization       0.0286970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74472926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31377496
  PAW double counting   =     84721.57336718   -92155.01104845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72523987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912600 eV

  energy without entropy =    -1006.40912600  energy(sigma->0) =    -1006.40912600


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4228
    SETDIJ:  cpu time      1.8072: real time      1.8119
    TRIAL :  cpu time      1.7085: real time      1.7135
    CORREC:  cpu time      2.7769: real time      2.7839
    CHARGE:  cpu time      0.1712: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      6.8865: real time      6.9054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5003239E-06  ( 0.4228052E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1716203 magnetization       0.0287015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73847446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31355045
  PAW double counting   =     84721.56569799   -92155.00012541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.73452452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912650 eV

  energy without entropy =    -1006.40912650  energy(sigma->0) =    -1006.40912650


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4727
    SETDIJ:  cpu time      1.8550: real time      1.8598
    TRIAL :  cpu time      1.8557: real time      1.8610
    CORREC:  cpu time      2.6180: real time      2.6246
    CHARGE:  cpu time      0.1459: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      6.9471: real time      6.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2969900E-06  ( 0.1781074E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1716098 magnetization       0.0287019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74978326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31400725
  PAW double counting   =     84721.57851225   -92155.01872117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.71789132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912680 eV

  energy without entropy =    -1006.40912680  energy(sigma->0) =    -1006.40912680


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.8470: real time      1.8518
    TRIAL :  cpu time      1.7197: real time      1.7247
    CORREC:  cpu time      2.6295: real time      2.6362
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7724: real time      6.7903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022301E-05  ( 0.3073453E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715390 magnetization       0.0286974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74807360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31397942
  PAW double counting   =     84721.57554175   -92155.01481927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.72050556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912782 eV

  energy without entropy =    -1006.40912782  energy(sigma->0) =    -1006.40912782


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4141: real time      0.4154
    SETDIJ:  cpu time      1.8041: real time      1.8088
    TRIAL :  cpu time      1.7230: real time      1.7278
    CORREC:  cpu time      2.6537: real time      2.6606
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.7331: real time      6.7515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4204194E-06  ( 0.2011326E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715458 magnetization       0.0286986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73485278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31347677
  PAW double counting   =     84721.55974846   -92154.99222427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.74002586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912824 eV

  energy without entropy =    -1006.40912824  energy(sigma->0) =    -1006.40912824


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4108: real time      0.4117
    SETDIJ:  cpu time      1.8273: real time      1.8322
    TRIAL :  cpu time      1.7701: real time      1.7752
    CORREC:  cpu time      3.1507: real time      3.1592
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.3142: real time      7.3373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3720634E-06  (-0.2794731E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715658 magnetization       0.0287001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.73648220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31355905
  PAW double counting   =     84721.56068915   -92154.99388171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.73776234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912861 eV

  energy without entropy =    -1006.40912861  energy(sigma->0) =    -1006.40912861


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4731: real time      0.4746
    SETDIJ:  cpu time      1.8316: real time      1.8364
    TRIAL :  cpu time      1.8958: real time      1.9012
    CORREC:  cpu time      3.1928: real time      3.2014
    EDDIAG:  cpu time      0.4979: real time      0.4991
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      8.0506: real time      8.0728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2342858E-08  (-0.1041675E-07)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715708 magnetization       0.0287005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.38172101
  Ewald energy   TEWEN  =     -5711.47381317
  -Hartree energ DENC   =    -64054.74034682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31370937
  PAW double counting   =     84721.56500163   -92155.00013834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.73210389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40912861 eV

  energy without entropy =    -1006.40912861  energy(sigma->0) =    -1006.40912861


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


  average scaling for gradient   0.4024


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5247       2 -52.8155       3 -52.0674       4 -52.4975       5 -53.3490
       6 -52.1523       7 -52.3038       8 -53.2095       9 -53.4615      10-104.5576
      11-105.3532      12-105.1308      13-105.1286      14-104.7157      15-105.0727
      16-104.4577      17-105.2386      18-105.5389      19-105.8031      20-104.5987
      21-106.0804      22-105.0608      23-104.4830      24 -85.6567      25 -85.5763
      26 -85.1319      27 -85.0921      28 -85.3880      29 -85.4345      30 -85.6483
      31 -84.2850      32 -85.0796      33 -84.9251      34 -84.4162      35 -84.8681
      36 -85.4259      37 -85.1057      38-124.8552      39-125.7661      40-124.0656
      41-125.3270      42-124.2479      43-124.2801      44-125.2232      45-125.5843
      46-125.4357      47-124.9858      48-125.5829      49-125.2071      50-125.2247
      51-125.5535      52-125.3252      53-124.5974      54-124.8824      55-125.8886
      56-122.6021      57-125.7891      58-124.6347      59-126.7741      60-123.6097
      61-123.6401      62-126.5985      63-123.8595      64-125.1556      65-122.3392
      66-123.7733      67-124.6316      68-122.4732      69-126.6816      70-125.8173
      71-125.8129      72-125.2307      73-125.8011      74-124.5771      75-123.8903
      76-125.0148      77-126.2549      78-125.0552      79-125.0765      80-125.5360
      81-125.0523      82-125.0933      83-125.3289      84-123.5078      85-125.9687
      86-123.5525      87-125.8587      88-123.8507      89-124.5211      90-125.5971
      91-126.2516      92-124.5995      93-124.8014      94-125.5103      95-125.3502
      96-125.1212      97-125.4581      98-125.3415      99-125.5080     100-124.5883
     101-124.9555     102-124.9881     103-125.1925     104-124.9793     105-125.6702
     106-125.3930     107-125.0575     108-124.7708     109-125.2579
 
 
 
 E-fermi :   1.2196     XC(G=0):  -6.8352     alpha+bet : -6.3180

 Fermi energy:         1.2195518511

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4102      1.00000
      2    -139.2947      1.00000
      3    -139.1539      1.00000
      4    -138.7511      1.00000
      5    -138.4374      1.00000
      6    -138.2377      1.00000
      7    -138.0859      1.00000
      8    -138.0002      1.00000
      9    -113.8706      1.00000
     10    -106.9045      1.00000
     11    -106.6285      1.00000
     12    -106.3647      1.00000
     13    -106.1772      1.00000
     14    -106.0603      1.00000
     15    -105.9549      1.00000
     16    -105.9519      1.00000
     17    -105.8972      1.00000
     18    -105.8852      1.00000
     19    -105.5391      1.00000
     20    -105.4199      1.00000
     21    -105.3800      1.00000
     22    -105.3062      1.00000
     23    -105.2815      1.00000
     24     -93.6493      1.00000
     25     -93.6337      1.00000
     26     -93.6055      1.00000
     27     -93.5429      1.00000
     28     -93.5269      1.00000
     29     -93.4689      1.00000
     30     -93.4097      1.00000
     31     -93.3731      1.00000
     32     -93.3297      1.00000
     33     -93.0026      1.00000
     34     -92.9763      1.00000
     35     -92.9189      1.00000
     36     -92.6964      1.00000
     37     -92.6573      1.00000
     38     -92.6065      1.00000
     39     -92.5107      1.00000
     40     -92.4436      1.00000
     41     -92.4029      1.00000
     42     -92.3561      1.00000
     43     -92.3084      1.00000
     44     -92.2713      1.00000
     45     -92.2385      1.00000
     46     -92.2150      1.00000
     47     -92.1615      1.00000
     48     -69.8416      1.00000
     49     -69.7894      1.00000
     50     -69.7110      1.00000
     51     -66.6468      1.00000
     52     -66.6347      1.00000
     53     -66.6197      1.00000
     54     -66.3736      1.00000
     55     -66.3528      1.00000
     56     -66.3444      1.00000
     57     -66.1215      1.00000
     58     -66.0990      1.00000
     59     -66.0578      1.00000
     60     -65.9373      1.00000
     61     -65.9028      1.00000
     62     -65.8776      1.00000
     63     -65.8187      1.00000
     64     -65.8003      1.00000
     65     -65.7520      1.00000
     66     -65.7250      1.00000
     67     -65.7156      1.00000
     68     -65.6821      1.00000
     69     -65.6743      1.00000
     70     -65.6650      1.00000
     71     -65.6506      1.00000
     72     -65.6451      1.00000
     73     -65.6430      1.00000
     74     -65.6418      1.00000
     75     -65.6205      1.00000
     76     -65.5769      1.00000
     77     -65.5673      1.00000
     78     -65.3089      1.00000
     79     -65.2815      1.00000
     80     -65.2096      1.00000
     81     -65.2006      1.00000
     82     -65.1556      1.00000
     83     -65.1400      1.00000
     84     -65.1283      1.00000
     85     -65.0909      1.00000
     86     -65.0887      1.00000
     87     -65.0670      1.00000
     88     -65.0552      1.00000
     89     -65.0481      1.00000
     90     -65.0125      1.00000
     91     -64.9625      1.00000
     92     -64.9458      1.00000
     93     -25.4683      1.00000
     94     -25.3972      1.00000
     95     -25.2505      1.00000
     96     -24.5910      1.00000
     97     -24.5492      1.00000
     98     -24.5221      1.00000
     99     -24.4592      1.00000
    100     -24.3801      1.00000
    101     -24.2948      1.00000
    102     -24.2579      1.00000
    103     -24.2029      1.00000
    104     -24.1035      1.00000
    105     -23.7775      1.00000
    106     -23.6272      1.00000
    107     -23.2495      1.00000
    108     -22.9242      1.00000
    109     -22.8781      1.00000
    110     -22.8065      1.00000
    111     -22.7405      1.00000
    112     -22.6635      1.00000
    113     -22.6293      1.00000
    114     -22.4870      1.00000
    115     -22.4376      1.00000
    116     -22.4140      1.00000
    117     -22.3875      1.00000
    118     -22.3317      1.00000
    119     -22.2738      1.00000
    120     -22.2577      1.00000
    121     -22.1653      1.00000
    122     -22.1578      1.00000
    123     -22.1447      1.00000
    124     -22.1153      1.00000
    125     -22.1000      1.00000
    126     -22.0632      1.00000
    127     -21.9923      1.00000
    128     -21.9553      1.00000
    129     -21.9402      1.00000
    130     -21.9110      1.00000
    131     -21.9008      1.00000
    132     -21.8810      1.00000
    133     -21.8679      1.00000
    134     -21.7964      1.00000
    135     -21.7629      1.00000
    136     -21.7516      1.00000
    137     -21.6871      1.00000
    138     -21.6844      1.00000
    139     -21.6382      1.00000
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    520       9.9001      0.00000
 Fermi energy:         1.2195518511

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4105      1.00000
      2    -139.2950      1.00000
      3    -139.1539      1.00000
      4    -138.7511      1.00000
      5    -138.4374      1.00000
      6    -138.2378      1.00000
      7    -138.0859      1.00000
      8    -138.0004      1.00000
      9    -113.8267      1.00000
     10    -106.9045      1.00000
     11    -106.6285      1.00000
     12    -106.3646      1.00000
     13    -106.1772      1.00000
     14    -106.0602      1.00000
     15    -105.9549      1.00000
     16    -105.9520      1.00000
     17    -105.8973      1.00000
     18    -105.8852      1.00000
     19    -105.5391      1.00000
     20    -105.4199      1.00000
     21    -105.3800      1.00000
     22    -105.3062      1.00000
     23    -105.2815      1.00000
     24     -93.6495      1.00000
     25     -93.6341      1.00000
     26     -93.6058      1.00000
     27     -93.5430      1.00000
     28     -93.5270      1.00000
     29     -93.4690      1.00000
     30     -93.4096      1.00000
     31     -93.3731      1.00000
     32     -93.3296      1.00000
     33     -93.0025      1.00000
     34     -92.9763      1.00000
     35     -92.9189      1.00000
     36     -92.6963      1.00000
     37     -92.6573      1.00000
     38     -92.6065      1.00000
     39     -92.5110      1.00000
     40     -92.4440      1.00000
     41     -92.4033      1.00000
     42     -92.3561      1.00000
     43     -92.3084      1.00000
     44     -92.2713      1.00000
     45     -92.2385      1.00000
     46     -92.2151      1.00000
     47     -92.1614      1.00000
     48     -69.7587      1.00000
     49     -69.7456      1.00000
     50     -69.6623      1.00000
     51     -66.6468      1.00000
     52     -66.6347      1.00000
     53     -66.6197      1.00000
     54     -66.3736      1.00000
     55     -66.3528      1.00000
     56     -66.3444      1.00000
     57     -66.1214      1.00000
     58     -66.0990      1.00000
     59     -66.0578      1.00000
     60     -65.9373      1.00000
     61     -65.9028      1.00000
     62     -65.8776      1.00000
     63     -65.8187      1.00000
     64     -65.7999      1.00000
     65     -65.7520      1.00000
     66     -65.7250      1.00000
     67     -65.7157      1.00000
     68     -65.6822      1.00000
     69     -65.6743      1.00000
     70     -65.6652      1.00000
     71     -65.6506      1.00000
     72     -65.6451      1.00000
     73     -65.6430      1.00000
     74     -65.6418      1.00000
     75     -65.6205      1.00000
     76     -65.5769      1.00000
     77     -65.5677      1.00000
     78     -65.3089      1.00000
     79     -65.2815      1.00000
     80     -65.2096      1.00000
     81     -65.2006      1.00000
     82     -65.1556      1.00000
     83     -65.1400      1.00000
     84     -65.1283      1.00000
     85     -65.0910      1.00000
     86     -65.0887      1.00000
     87     -65.0670      1.00000
     88     -65.0553      1.00000
     89     -65.0482      1.00000
     90     -65.0125      1.00000
     91     -64.9626      1.00000
     92     -64.9458      1.00000
     93     -25.4671      1.00000
     94     -25.3946      1.00000
     95     -25.2504      1.00000
     96     -24.5875      1.00000
     97     -24.5490      1.00000
     98     -24.5204      1.00000
     99     -24.4530      1.00000
    100     -24.3783      1.00000
    101     -24.2946      1.00000
    102     -24.2551      1.00000
    103     -24.1983      1.00000
    104     -24.1031      1.00000
    105     -23.7773      1.00000
    106     -23.6271      1.00000
    107     -23.2478      1.00000
    108     -22.9198      1.00000
    109     -22.8735      1.00000
    110     -22.8049      1.00000
    111     -22.7320      1.00000
    112     -22.6628      1.00000
    113     -22.6252      1.00000
    114     -22.4789      1.00000
    115     -22.4367      1.00000
    116     -22.4121      1.00000
    117     -22.3846      1.00000
    118     -22.3308      1.00000
    119     -22.2691      1.00000
    120     -22.2542      1.00000
    121     -22.1597      1.00000
    122     -22.1545      1.00000
    123     -22.1393      1.00000
    124     -22.1148      1.00000
    125     -22.0977      1.00000
    126     -22.0629      1.00000
    127     -21.9919      1.00000
    128     -21.9549      1.00000
    129     -21.9277      1.00000
    130     -21.9048      1.00000
    131     -21.8963      1.00000
    132     -21.8801      1.00000
    133     -21.8542      1.00000
    134     -21.7959      1.00000
    135     -21.7622      1.00000
    136     -21.7462      1.00000
    137     -21.6848      1.00000
    138     -21.6677      1.00000
    139     -21.6377      1.00000
    140     -21.6308      1.00000
    141     -21.5543      1.00000
    142     -21.5044      1.00000
    143     -21.4558      1.00000
    144     -21.3558      1.00000
    145     -21.3140      1.00000
    146     -21.2769      1.00000
    147     -21.2048      1.00000
    148     -21.1739      1.00000
    149     -21.1478      1.00000
    150     -21.0944      1.00000
    151     -20.7121      1.00000
    152     -20.6822      1.00000
    153     -20.5625      1.00000
    154     -20.4861      1.00000
    155     -20.4408      1.00000
    156     -20.2218      1.00000
    157     -20.1789      1.00000
    158     -20.0997      1.00000
    159     -20.0937      1.00000
    160     -19.8749      1.00000
    161     -19.8143      1.00000
    162     -18.6774      1.00000
    163     -18.5530      1.00000
    164     -18.4029      1.00000
    165     -13.8645      1.00000
    166     -13.5224      1.00000
    167     -13.4196      1.00000
    168     -12.7298      1.00000
    169     -12.5404      1.00000
    170     -12.3871      1.00000
    171     -12.2443      1.00000
    172     -11.7128      1.00000
    173     -11.6121      1.00000
    174     -11.5619      1.00000
    175     -11.5157      1.00000
    176     -11.3050      1.00000
    177     -11.1579      1.00000
    178     -10.9150      1.00000
    179     -10.7754      1.00000
    180     -10.5906      1.00000
    181     -10.4691      1.00000
    182     -10.4290      1.00000
    183     -10.1663      1.00000
    184     -10.1249      1.00000
    185     -10.0635      1.00000
    186     -10.0160      1.00000
    187      -9.9347      1.00000
    188      -9.8601      1.00000
    189      -9.7931      1.00000
    190      -9.7287      1.00000
    191      -9.6706      1.00000
    192      -9.6111      1.00000
    193      -9.5881      1.00000
    194      -9.4864      1.00000
    195      -9.4183      1.00000
    196      -9.3865      1.00000
    197      -9.3172      1.00000
    198      -9.2052      1.00000
    199      -9.1689      1.00000
    200      -9.1430      1.00000
    201      -9.0689      1.00000
    202      -9.0264      1.00000
    203      -8.9992      1.00000
    204      -8.9468      1.00000
    205      -8.8684      1.00000
    206      -8.7815      1.00000
    207      -8.7357      1.00000
    208      -8.6829      1.00000
    209      -8.6556      1.00000
    210      -8.6093      1.00000
    211      -8.5544      1.00000
    212      -8.5480      1.00000
    213      -8.4904      1.00000
    214      -8.4601      1.00000
    215      -8.3915      1.00000
    216      -8.3353      1.00000
    217      -8.2295      1.00000
    218      -8.1773      1.00000
    219      -7.9325      1.00000
    220      -7.8628      1.00000
    221      -7.7285      1.00000
    222      -7.6792      1.00000
    223      -7.6656      1.00000
    224      -7.5113      1.00000
    225      -7.3906      1.00000
    226      -7.3443      1.00000
    227      -7.2415      1.00000
    228      -7.1938      1.00000
    229      -7.0171      1.00000
    230      -6.9117      1.00000
    231      -6.8671      1.00000
    232      -6.8514      1.00000
    233      -6.8072      1.00000
    234      -6.7841      1.00000
    235      -6.7024      1.00000
    236      -6.6593      1.00000
    237      -6.6290      1.00000
    238      -6.5622      1.00000
    239      -6.5541      1.00000
    240      -6.5370      1.00000
    241      -6.5127      1.00000
    242      -6.4351      1.00000
    243      -6.4251      1.00000
    244      -6.3856      1.00000
    245      -6.3584      1.00000
    246      -6.3328      1.00000
    247      -6.3183      1.00000
    248      -6.2897      1.00000
    249      -6.2805      1.00000
    250      -6.2566      1.00000
    251      -6.2521      1.00000
    252      -6.2207      1.00000
    253      -6.1790      1.00000
    254      -6.1640      1.00000
    255      -6.1298      1.00000
    256      -6.0856      1.00000
    257      -6.0715      1.00000
    258      -6.0184      1.00000
    259      -6.0103      1.00000
    260      -5.9719      1.00000
    261      -5.9415      1.00000
    262      -5.9088      1.00000
    263      -5.8242      1.00000
    264      -5.7725      1.00000
    265      -5.7424      1.00000
    266      -5.7105      1.00000
    267      -5.6584      1.00000
    268      -5.6488      1.00000
    269      -5.6249      1.00000
    270      -5.5692      1.00000
    271      -5.5343      1.00000
    272      -5.4796      1.00000
    273      -5.4429      1.00000
    274      -5.3946      1.00000
    275      -5.3766      1.00000
    276      -5.2815      1.00000
    277      -5.2406      1.00000
    278      -5.2226      1.00000
    279      -5.2086      1.00000
    280      -5.1914      1.00000
    281      -5.1467      1.00000
    282      -5.1295      1.00000
    283      -5.1163      1.00000
    284      -5.0941      1.00000
    285      -5.0575      1.00000
    286      -5.0164      1.00000
    287      -5.0006      1.00000
    288      -4.9803      1.00000
    289      -4.9319      1.00000
    290      -4.9149      1.00000
    291      -4.8887      1.00000
    292      -4.8855      1.00000
    293      -4.8435      1.00000
    294      -4.8144      1.00000
    295      -4.7830      1.00000
    296      -4.7678      1.00000
    297      -4.7340      1.00000
    298      -4.7210      1.00000
    299      -4.6654      1.00000
    300      -4.6621      1.00000
    301      -4.6244      1.00000
    302      -4.6041      1.00000
    303      -4.5623      1.00000
    304      -4.5414      1.00000
    305      -4.5186      1.00000
    306      -4.4995      1.00000
    307      -4.4634      1.00000
    308      -4.4519      1.00000
    309      -4.4328      1.00000
    310      -4.4020      1.00000
    311      -4.3926      1.00000
    312      -4.3822      1.00000
    313      -4.3534      1.00000
    314      -4.3313      1.00000
    315      -4.3084      1.00000
    316      -4.2783      1.00000
    317      -4.2347      1.00000
    318      -4.2018      1.00000
    319      -4.1419      1.00000
    320      -4.1232      1.00000
    321      -4.0937      1.00000
    322      -4.0819      1.00000
    323      -4.0635      1.00000
    324      -4.0536      1.00000
    325      -4.0162      1.00000
    326      -4.0077      1.00000
    327      -3.9851      1.00000
    328      -3.9610      1.00000
    329      -3.9211      1.00000
    330      -3.9115      1.00000
    331      -3.8943      1.00000
    332      -3.8881      1.00000
    333      -3.8787      1.00000
    334      -3.8549      1.00000
    335      -3.8245      1.00000
    336      -3.8037      1.00000
    337      -3.7814      1.00000
    338      -3.7483      1.00000
    339      -3.7332      1.00000
    340      -3.7213      1.00000
    341      -3.6749      1.00000
    342      -3.6585      1.00000
    343      -3.6374      1.00000
    344      -3.6127      1.00000
    345      -3.5927      1.00000
    346      -3.5194      1.00000
    347      -3.5137      1.00000
    348      -3.4683      1.00000
    349      -3.4650      1.00000
    350      -3.4107      1.00000
    351      -3.3921      1.00000
    352      -3.3767      1.00000
    353      -3.3399      1.00000
    354      -3.3158      1.00000
    355      -3.3041      1.00000
    356      -3.2364      1.00000
    357      -3.2056      1.00000
    358      -3.1725      1.00000
    359      -3.1420      1.00000
    360      -3.1199      1.00000
    361      -3.0791      1.00000
    362      -3.0544      1.00000
    363      -3.0233      1.00000
    364      -2.9735      1.00000
    365      -2.9651      1.00000
    366      -2.9629      1.00000
    367      -2.9161      1.00000
    368      -2.8355      1.00000
    369      -2.8222      1.00000
    370      -2.7707      1.00000
    371      -2.7228      1.00000
    372      -2.6545      1.00000
    373      -2.5511      1.00000
    374      -2.4498      1.00000
    375      -2.3444      1.00000
    376      -2.2604      1.00000
    377      -2.1596      1.00000
    378      -2.0958      1.00000
    379      -2.0280      1.00000
    380      -1.8871      1.00000
    381      -0.3836      1.00000
    382      -0.3326      1.00000
    383      -0.2687      1.00000
    384      -0.1913      1.00000
    385      -0.0034      1.00000
    386       2.2317      0.00000
    387       3.7411      0.00000
    388       4.3736      0.00000
    389       4.7132      0.00000
    390       4.8162      0.00000
    391       5.0080      0.00000
    392       5.0284      0.00000
    393       5.0483      0.00000
    394       5.1486      0.00000
    395       5.3891      0.00000
    396       5.5601      0.00000
    397       5.6402      0.00000
    398       5.7429      0.00000
    399       5.8714      0.00000
    400       5.8904      0.00000
    401       5.9385      0.00000
    402       5.9865      0.00000
    403       6.0052      0.00000
    404       6.0129      0.00000
    405       6.0312      0.00000
    406       6.0943      0.00000
    407       6.2171      0.00000
    408       6.2791      0.00000
    409       6.3733      0.00000
    410       6.4060      0.00000
    411       6.5119      0.00000
    412       6.6147      0.00000
    413       6.6832      0.00000
    414       6.7109      0.00000
    415       6.7628      0.00000
    416       6.8025      0.00000
    417       6.8336      0.00000
    418       6.8477      0.00000
    419       6.8847      0.00000
    420       6.9131      0.00000
    421       6.9477      0.00000
    422       6.9976      0.00000
    423       7.0030      0.00000
    424       7.0270      0.00000
    425       7.0818      0.00000
    426       7.1103      0.00000
    427       7.1125      0.00000
    428       7.1609      0.00000
    429       7.1986      0.00000
    430       7.2056      0.00000
    431       7.2472      0.00000
    432       7.2817      0.00000
    433       7.2892      0.00000
    434       7.3324      0.00000
    435       7.3488      0.00000
    436       7.3686      0.00000
    437       7.3874      0.00000
    438       7.4221      0.00000
    439       7.4392      0.00000
    440       7.4769      0.00000
    441       7.4996      0.00000
    442       7.5517      0.00000
    443       7.5582      0.00000
    444       7.6150      0.00000
    445       7.6208      0.00000
    446       7.6614      0.00000
    447       7.6948      0.00000
    448       7.7210      0.00000
    449       7.7410      0.00000
    450       7.7533      0.00000
    451       7.7818      0.00000
    452       7.8190      0.00000
    453       7.8510      0.00000
    454       7.8909      0.00000
    455       7.9009      0.00000
    456       7.9316      0.00000
    457       7.9575      0.00000
    458       7.9834      0.00000
    459       8.0004      0.00000
    460       8.0253      0.00000
    461       8.0641      0.00000
    462       8.0911      0.00000
    463       8.1157      0.00000
    464       8.1342      0.00000
    465       8.1741      0.00000
    466       8.1894      0.00000
    467       8.2062      0.00000
    468       8.2199      0.00000
    469       8.2815      0.00000
    470       8.3198      0.00000
    471       8.3316      0.00000
    472       8.3779      0.00000
    473       8.3862      0.00000
    474       8.4016      0.00000
    475       8.4552      0.00000
    476       8.4647      0.00000
    477       8.5089      0.00000
    478       8.5218      0.00000
    479       8.5509      0.00000
    480       8.5674      0.00000
    481       8.6311      0.00000
    482       8.6800      0.00000
    483       8.7152      0.00000
    484       8.7381      0.00000
    485       8.7529      0.00000
    486       8.7823      0.00000
    487       8.8079      0.00000
    488       8.8250      0.00000
    489       8.9112      0.00000
    490       8.9237      0.00000
    491       8.9727      0.00000
    492       8.9816      0.00000
    493       9.0267      0.00000
    494       9.0505      0.00000
    495       9.1145      0.00000
    496       9.1267      0.00000
    497       9.1534      0.00000
    498       9.1808      0.00000
    499       9.1983      0.00000
    500       9.2259      0.00000
    501       9.2750      0.00000
    502       9.2963      0.00000
    503       9.3476      0.00000
    504       9.3575      0.00000
    505       9.3665      0.00000
    506       9.4047      0.00000
    507       9.4455      0.00000
    508       9.4600      0.00000
    509       9.4752      0.00000
    510       9.5277      0.00000
    511       9.5918      0.00000
    512       9.6121      0.00000
    513       9.6418      0.00000
    514       9.6871      0.00000
    515       9.7028      0.00000
    516       9.7830      0.00000
    517       9.8135      0.00000
    518       9.8254      0.00000
    519       9.8648      0.00000
    520       9.9048      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
-79.960  16.036 -16.293  -0.004   0.033  -0.000  -0.003   0.030
 16.036   3.726  -6.571  -0.002  -0.010   0.005  -0.002  -0.011
-16.293  -6.571  15.439   0.002   0.013  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.228   0.034  -0.030 -63.845   0.029
  0.033  -0.010   0.013   0.034 -73.136  -0.010   0.029 -63.767
 -0.000   0.005  -0.005  -0.030  -0.010 -73.161  -0.026  -0.009
 -0.003  -0.002   0.001 -63.845   0.029  -0.026 -55.719   0.025
  0.030  -0.011   0.002   0.029 -63.767  -0.009   0.025 -55.652
 -0.001   0.005  -0.001  -0.026  -0.009 -63.787  -0.022  -0.008
  0.009   0.007  -0.013   8.612   0.017  -0.012   5.039   0.012
  0.048   0.011  -0.053   0.017   8.643  -0.001   0.012   5.064
 -0.020  -0.011   0.027  -0.012  -0.001   8.638  -0.006   0.004
 -0.034   0.004  -0.027  -0.005   0.000  -0.004  -0.004   0.002
  0.039  -0.006   0.025   0.037   0.001   0.000   0.031  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.037
 -0.014  -0.001  -0.025   0.000  -0.006   0.035   0.002  -0.004
  0.037  -0.004   0.018  -0.004  -0.001  -0.004  -0.005  -0.002
  0.016  -0.009   0.045   0.009   0.007  -0.012   0.009   0.005
 -0.025   0.009  -0.031  -0.034  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.031  -0.005   0.001  -0.031
 -0.005  -0.007   0.048   0.007   0.011  -0.042   0.005   0.010
 -0.024   0.007  -0.027  -0.006  -0.004   0.010  -0.003  -0.003
 -0.003   0.020  -0.013  -0.014  -0.013   0.027  -0.014  -0.013
  0.015  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.017   0.022  -0.012  -0.013  -0.017   0.047  -0.013  -0.017
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.013   0.008
 -0.009  -0.002   0.023   0.002  -0.001  -0.003   0.002  -0.001
  0.006   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.001
  0.014   0.014  -0.001  -0.009   0.010   0.006  -0.009   0.008
 -0.007  -0.009  -0.001  -0.002   0.001   0.003   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.018  -0.010  -0.014  -0.017
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.019  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.921  16.014 -16.305  -0.011   0.024   0.011  -0.010   0.019
 16.014   3.751  -6.494   0.002  -0.006  -0.002   0.002  -0.004
-16.305  -6.494  15.873  -0.018  -0.020   0.027  -0.010  -0.011
 -0.011   0.002  -0.018 -73.168   0.008  -0.006 -63.801   0.011
  0.024  -0.006  -0.020   0.008 -73.103   0.006   0.011 -63.744
  0.011  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.019  -0.004  -0.011   0.011 -63.744  -0.001   0.013 -55.632
  0.011  -0.003   0.015  -0.011  -0.001 -63.777  -0.014  -0.006
 -0.014  -0.002   0.024   8.625  -0.040   0.052   5.063  -0.044
  0.012   0.000   0.029  -0.040   8.625   0.063  -0.044   5.058
  0.018   0.003  -0.038   0.052   0.063   8.568   0.059   0.070
 -0.010  -0.029   0.034  -0.004   0.008  -0.014  -0.005   0.007
  0.011   0.022  -0.027   0.034  -0.005   0.008   0.032  -0.003
  0.033  -0.007   0.005  -0.001   0.045   0.001  -0.001   0.042
  0.002  -0.034   0.038   0.008  -0.001   0.023   0.007  -0.002
  0.012   0.016  -0.020  -0.011  -0.006   0.000  -0.012  -0.005
 -0.037   0.014   0.065  -0.001  -0.004   0.006  -0.002  -0.003
  0.025  -0.010  -0.046  -0.025   0.006  -0.004  -0.021   0.006
 -0.036   0.006   0.018  -0.000  -0.029  -0.000  -0.001  -0.025
 -0.052   0.017   0.073  -0.004  -0.005  -0.020  -0.003  -0.004
  0.016  -0.007  -0.035  -0.001   0.003  -0.002  -0.001   0.002
  0.079   0.038  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.058  -0.029   0.012  -0.007  -0.019   0.004  -0.009  -0.018
  0.031   0.003   0.002   0.008  -0.007  -0.012   0.007  -0.010
  0.097   0.043  -0.018   0.004   0.028  -0.010   0.003   0.028
 -0.042  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.020  -0.023   0.022  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.009
  0.001   0.000  -0.002   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.018   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.032   0.043  -0.048   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.025  -0.000
  0.001   0.003   0.001   0.003   0.023  -0.018   0.001   0.030
  0.005   0.001   0.004   0.003  -0.024   0.027   0.006  -0.026
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.193  -0.001  -0.014  -0.189   0.053   0.014   0.202  -0.056  -0.001  -0.006   0.003   0.145  -0.107   0.003   0.160
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.014   0.001   2.232   0.161  -0.221  -0.266  -0.173   0.236   0.008   0.004  -0.006  -0.003  -0.019   0.005   0.050
  0.000  -0.189   0.002   0.161   2.276  -0.259  -0.173  -0.311   0.276   0.004   0.010  -0.007   0.044  -0.019   0.027   0.016
  0.001   0.053  -0.002  -0.221  -0.259   2.500   0.236   0.276  -0.553  -0.006  -0.007   0.016  -0.114   0.045  -0.029  -0.097
  0.000   0.014  -0.001  -0.266  -0.173   0.236   0.308   0.185  -0.252  -0.008  -0.005   0.007   0.004   0.020  -0.005  -0.054
 -0.001   0.202  -0.001  -0.173  -0.311   0.276   0.185   0.352  -0.295  -0.005  -0.009   0.008  -0.048   0.020  -0.030  -0.017
 -0.001  -0.056   0.002   0.236   0.276  -0.553  -0.252  -0.295   0.614   0.007   0.008  -0.016   0.124  -0.049   0.031   0.105
  0.000  -0.001   0.000   0.008   0.004  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.009   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.145  -0.000  -0.003   0.044  -0.114   0.004  -0.048   0.124  -0.001   0.002  -0.004   1.976   0.018   0.002  -0.022
 -0.000  -0.107   0.000  -0.019  -0.019   0.045   0.020   0.020  -0.049   0.000  -0.000   0.002   0.018   1.989  -0.001   0.022
 -0.000   0.003  -0.000   0.005   0.027  -0.029  -0.005  -0.030   0.031  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.160  -0.000   0.050   0.016  -0.097  -0.054  -0.017   0.105   0.002   0.000  -0.002  -0.022   0.022  -0.003   1.972
 -0.000  -0.088   0.000  -0.099  -0.027   0.031   0.108   0.029  -0.033  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.019
  0.000  -0.010  -0.000  -0.018  -0.015   0.029   0.020   0.017  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.013  -0.015  -0.014  -0.015   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.000
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.019   0.031   0.016   0.021  -0.034  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.003  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.001  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.001  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.007   0.011   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.003  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -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
  0.001   0.775  -0.001  -0.164  -0.335   0.292   0.179   0.365  -0.318  -0.005  -0.010   0.009  -0.130   0.109  -0.015  -0.143
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.045   0.060  -0.059  -0.049  -0.069   0.068   0.001   0.002  -0.002   0.052  -0.060   0.015   0.023
 -0.000  -0.335   0.001   0.060   0.135  -0.109  -0.069  -0.148   0.123   0.002   0.004  -0.003   0.034  -0.047  -0.043   0.067
  0.001   0.292  -0.001  -0.059  -0.109   0.123   0.068   0.123  -0.138  -0.002  -0.003   0.003  -0.065   0.029  -0.030  -0.089
  0.000   0.179  -0.000  -0.049  -0.069   0.068   0.053   0.079  -0.079  -0.001  -0.002   0.002  -0.057   0.066  -0.016  -0.026
  0.000   0.365  -0.001  -0.069  -0.148   0.123   0.079   0.162  -0.138  -0.002  -0.005   0.004  -0.037   0.051   0.047  -0.072
 -0.000  -0.318   0.001   0.068   0.123  -0.138  -0.079  -0.138   0.155   0.002   0.004  -0.004   0.070  -0.032   0.032   0.097
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.130   0.001   0.052   0.034  -0.065  -0.057  -0.037   0.070   0.002   0.001  -0.002   0.015  -0.016   0.001   0.020
  0.000   0.109  -0.001  -0.060  -0.047   0.029   0.066   0.051  -0.032  -0.002  -0.002   0.001  -0.016   0.008  -0.001  -0.017
 -0.000  -0.015   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.032   0.001  -0.002  -0.001   0.001  -0.001  -0.007   0.001
 -0.000  -0.143   0.001   0.023   0.067  -0.089  -0.026  -0.072   0.097   0.001   0.003  -0.003   0.020  -0.017   0.001   0.017
  0.000   0.077  -0.001  -0.002  -0.022   0.060   0.003   0.024  -0.066   0.000  -0.001   0.002  -0.010   0.009  -0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.003   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0078
    FORNL :  cpu time      0.2598: real time      0.2604
    STRESS:  cpu time      2.5126: real time      2.5192
    FORCOR:  cpu time      0.3752: real time      0.3761
    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  1028.38172  1028.38172  1028.38172
  Ewald    1627.61336  1817.45455 -9156.89043  -212.71144  -803.33153 -1759.85346
  Hartree 24395.16400 24567.74656 15091.83080  -198.31767  -773.87756 -1627.80209
  E(xc)   -4579.21993 -4579.76842 -4579.52780     0.44884     0.00562     0.25767
  Local  -41449.86357-41804.15527-21351.62080   398.43896  1579.76274  3383.77170
  n-local   431.22291   436.85629   422.82560    -3.43688    -0.73189    -3.13136
  augment  3756.85200  3755.24414  3755.99121     2.64424    -0.56486     1.34439
  Kinetic 14789.93360 14778.29236 14788.04751    12.74251    -1.17278     5.44906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08409     0.05193    -0.96218    -0.19143     0.08973     0.03590
  in kB       0.06052     0.03738    -0.69258    -0.13779     0.06459     0.02584
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.86
      direct lattice vectors                 reciprocal lattice vectors
    13.870099511  0.045288724  0.075662836     0.071966034  0.041311505 -0.000621083
    -6.897195800 12.015151411  0.000264748    -0.000269527  0.083073535 -0.000316228
     0.085766301  0.051028179 13.332052717    -0.000408420 -0.000236103  0.075010735

  length of vectors
    13.870379821 13.854067034 13.332426237     0.082982746  0.083074574  0.075012219


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.189E+03 -.188E+03 0.249E+03   -.192E+03 0.189E+03 -.241E+03   0.358E+01 -.187E+01 -.854E+01
   0.177E+02 -.176E+03 -.319E+03   -.721E+01 0.177E+03 0.319E+03   -.105E+02 -.101E+01 0.560E+00
   -.382E+02 -.341E+03 -.359E+03   0.428E+02 0.349E+03 0.361E+03   -.460E+01 -.822E+01 -.201E+01
   -.246E+03 0.233E+02 -.313E+03   0.239E+03 -.322E+02 0.315E+03   0.609E+01 0.897E+01 -.238E+01
   -.373E+03 0.118E+03 -.428E+03   0.362E+03 -.119E+03 0.427E+03   0.113E+02 0.589E+00 0.144E+01
   0.273E+03 -.178E+02 0.234E+03   -.282E+03 0.181E+02 -.237E+03   0.899E+01 -.323E+00 0.281E+01
   0.354E+03 -.286E+03 0.357E+03   -.363E+03 0.286E+03 -.358E+03   0.911E+01 -.502E+00 0.115E+01
   0.193E+03 0.242E+03 0.263E+03   -.187E+03 -.232E+03 -.260E+03   -.627E+01 -.969E+01 -.337E+01
   -.119E+03 0.554E+03 0.377E+03   0.121E+03 -.548E+03 -.375E+03   -.278E+01 -.591E+01 -.218E+01
   -.178E+03 -.195E+03 -.151E+03   0.172E+03 0.203E+03 0.153E+03   0.577E+01 -.814E+01 -.131E+01
   0.253E+03 0.734E+02 -.237E+03   -.249E+03 -.735E+02 0.239E+03   -.377E+01 0.590E-01 -.260E+01
   -.901E+02 -.289E+03 0.181E+03   0.946E+02 0.285E+03 -.185E+03   -.453E+01 0.396E+01 0.353E+01
   0.358E+03 0.344E+02 -.314E+03   -.356E+03 -.401E+02 0.317E+03   -.112E+01 0.576E+01 -.300E+01
   0.699E+02 -.171E+03 0.200E+03   -.814E+02 0.172E+03 -.204E+03   0.115E+02 -.823E+00 0.405E+01
   -.449E+03 -.270E+03 0.320E+03   0.461E+03 0.268E+03 -.326E+03   -.115E+02 0.209E+01 0.663E+01
   0.144E+03 -.123E+03 0.236E+03   -.155E+03 0.127E+03 -.240E+03   0.105E+02 -.437E+01 0.449E+01
   0.414E+03 -.521E+02 0.342E+03   -.415E+03 0.570E+02 -.344E+03   0.670E+00 -.493E+01 0.204E+01
   0.191E+03 -.838E+02 -.951E+02   -.194E+03 0.783E+02 0.990E+02   0.387E+01 0.542E+01 -.397E+01
   -.954E+02 0.221E+03 -.137E+03   0.947E+02 -.218E+03 0.137E+03   0.618E+00 -.343E+01 -.434E-01
   0.493E+00 -.191E+03 -.255E+03   0.173E+01 0.201E+03 0.260E+03   -.224E+01 -.992E+01 -.588E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.334E+00 0.376E+00
   -.221E+03 0.286E+02 0.134E+03   0.220E+03 -.239E+02 -.135E+03   0.996E+00 -.470E+01 0.726E+00
   -.271E+02 -.300E+03 -.333E+03   0.280E+02 0.311E+03 0.339E+03   -.859E+00 -.107E+02 -.576E+01
   -.103E+02 0.124E+03 0.850E+02   0.926E+01 -.118E+03 -.815E+02   0.102E+01 -.655E+01 -.370E+01
   -.101E+03 -.914E+01 -.742E+02   0.992E+02 0.125E+02 0.712E+02   0.173E+01 -.349E+01 0.324E+01
   -.162E+02 -.725E+02 0.736E+02   0.147E+02 0.740E+02 -.722E+02   0.147E+01 -.151E+01 -.142E+01
   0.625E+02 0.221E+03 0.114E+03   -.663E+02 -.220E+03 -.113E+03   0.391E+01 -.934E+00 -.149E+01
   -.340E+02 0.877E+02 0.964E+02   0.357E+02 -.824E+02 -.938E+02   -.183E+01 -.550E+01 -.261E+01
   -.104E+03 0.380E+02 -.110E+03   0.989E+02 -.355E+02 0.107E+03   0.541E+01 -.263E+01 0.319E+01
   -.172E+03 0.500E+02 -.141E+03   0.167E+03 -.459E+02 0.138E+03   0.547E+01 -.425E+01 0.363E+01
   0.901E+02 -.190E+01 0.989E+02   -.899E+02 0.152E+01 -.986E+02   -.232E+00 0.394E+00 -.370E+00
   -.150E+03 -.100E+02 0.457E+02   0.150E+03 0.679E+01 -.434E+02   0.755E-01 0.337E+01 -.240E+01
   0.111E+03 0.975E+02 -.987E+02   -.111E+03 -.996E+02 0.964E+02   0.385E+00 0.219E+01 0.231E+01
   0.561E+02 -.699E+02 -.855E+02   -.566E+02 0.707E+02 0.854E+02   0.467E+00 -.892E+00 0.874E-01
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   -.574E+02 -.937E+02 -.352E+03   0.361E+02 0.973E+02 0.379E+03   0.214E+02 -.354E+01 -.269E+02
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   0.198E+03 0.593E+02 -.351E+03   -.197E+03 -.823E+02 0.378E+03   -.106E+01 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.136E+02 0.197E+02 0.164E+02
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   0.192E+03 0.236E+03 0.250E+02   -.207E+03 -.246E+03 0.931E+00   0.149E+02 0.987E+01 -.260E+02
   -.238E+03 -.727E+02 -.872E+02   0.247E+03 0.769E+02 0.602E+02   -.834E+01 -.425E+01 0.271E+02
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   -.252E+03 -.249E+02 0.691E+02   0.274E+03 0.274E+02 -.493E+02   -.218E+02 -.248E+01 -.199E+02
   -.385E+03 -.613E+02 -.861E+02   0.394E+03 0.643E+02 0.585E+02   -.890E+01 -.298E+01 0.277E+02
   0.899E+02 -.171E+03 -.275E+02   -.856E+02 0.164E+03 0.286E+02   -.429E+01 0.720E+01 -.120E+01
   0.135E+03 0.479E+02 -.731E+02   -.127E+03 -.488E+02 0.466E+02   -.831E+01 0.934E+00 0.266E+02
   -.206E+03 0.263E+03 -.422E+02   0.221E+03 -.275E+03 0.437E+02   -.149E+02 0.122E+02 -.142E+01
   0.323E+03 0.432E+02 -.700E+02   -.323E+03 -.441E+02 0.446E+02   0.136E+00 0.961E+00 0.255E+02
   0.908E+02 0.207E+02 -.293E+02   -.884E+02 -.207E+02 0.418E+01   -.234E+01 0.221E-01 0.252E+02
   -.144E+03 0.250E+03 -.379E+02   0.152E+03 -.273E+03 0.169E+02   -.876E+01 0.231E+02 0.210E+02
   -.291E+03 0.396E+03 -.418E+02   0.303E+03 -.412E+03 0.426E+02   -.121E+02 0.156E+02 -.843E+00
   -.135E+03 -.119E+03 0.184E+02   0.134E+03 0.116E+03 0.842E+01   0.923E+00 0.319E+01 -.269E+02
   -.565E+02 -.127E+03 -.757E+02   0.565E+02 0.131E+03 0.535E+02   0.768E-01 -.341E+01 0.223E+02
   -.176E+03 -.268E+03 0.240E+02   0.177E+03 0.267E+03 0.476E+01   -.143E+00 0.119E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.460E+01 0.196E+02 0.846E+01   0.142E-12 0.102E-11 -.106E-12   0.454E+01 -.196E+02 -.813E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17893      3.87145      3.55898         0.101197     -0.072427      0.085202
     -1.50045     10.52518     10.48371         0.004839     -0.007751     -0.019107
      5.39279      6.67537      6.09358         0.021444     -0.001243      0.008336
      1.76295      5.48962     10.40726         0.033659      0.017521      0.032924
      8.54856      1.56585      6.11149         0.009946      0.025439      0.007598
     -1.41903     10.74906      7.31362         0.027803     -0.025791      0.001408
      5.39031      6.66034      2.90354        -0.013114     -0.008479      0.005172
      1.55026      5.49741      7.29222        -0.009222      0.007257     -0.002604
      8.49499      1.41392      2.99859        -0.013942     -0.017093     -0.003528
     -1.41253      2.69470      1.56565        -0.106811     -0.053011     -0.026287
     -1.41376      5.43113     10.49670         0.000106     -0.034013     -0.000552
      3.00701      8.22838      7.18308        -0.009695     -0.001328     -0.003593
      5.41044      1.55848      6.23596         0.016476      0.012855     -0.033268
     10.86644      0.21669     11.78020        -0.013264      0.034242      0.010169
     10.02809      4.19915      2.80051         0.009890     -0.047088      0.022919
     -2.89652      8.12234      7.15334        -0.020330      0.037637      0.038048
      4.07607      3.94510      2.81051        -0.012116      0.011796     -0.012434
      5.29114      9.42339      1.65975         0.006126     -0.040522     -0.067477
     -3.67041     11.94389      1.52598        -0.084264      0.007918     -0.014425
      1.49362     10.83108     10.66180        -0.018819      0.027526     -0.035693
      8.51934      9.31891     11.84566        -0.013548      0.000629     -0.026542
      1.72264      2.77524     11.74653        -0.025060      0.029858     -0.039139
      8.42721      6.73111      6.24872         0.008394      0.007008      0.007118
     -1.50152      5.34729      7.31752        -0.012259     -0.036999      0.021310
      8.47028      9.34063      1.61104         0.033959      0.059680      0.024214
     -3.76483     12.02745     11.71700        -0.001643      0.033643     -0.012410
      5.46903      1.19863      3.00437         0.013724      0.017299      0.029059
      5.39337      9.47112     11.78237        -0.006666      0.003097      0.055667
      3.13320      8.19400     10.42763        -0.009394     -0.003801     -0.027360
     10.12821      4.12677      6.04778         0.003748      0.001553      0.047170
     -1.28291      2.65708     11.68419         0.012191     -0.004710     -0.017629
      1.58695     10.91874      7.39133        -0.023619      0.004973      0.016439
     -3.01439      7.97615     10.40406         0.031712      0.007990     -0.062261
      1.61051      2.57075      1.65350         0.021249     -0.025551     -0.018946
     10.86444      0.14673      1.70355        -0.005392      0.015924     -0.035575
      8.39187      6.76329      2.97749        -0.014434      0.023531      0.169694
      3.79903      4.11791      6.03636         0.014663     -0.017304     -0.005155
     11.67967      1.27447      2.30324         0.034077      0.019698      0.004886
     -2.24027      9.16750     11.06297         0.011558      0.004110      0.008565
      0.23504      5.86041     10.67678        -0.006694      0.017835      0.011753
     -1.91921      6.65716      6.71985         0.015942     -0.023594     -0.014986
      1.82906      6.98685      6.83892         0.008360      0.015419     -0.012097
      7.07966      1.96862      6.51097        -0.007565     -0.000251      0.018691
      4.92568     10.80445     11.26301         0.009802     -0.015015     -0.015535
      7.03044      9.69813      1.91087         0.008457     -0.008324      0.002001
     -4.81716     10.92550     11.56953        -0.017201     -0.025738     -0.008891
      8.79292      2.93318      2.56037        -0.000107      0.011792      0.016214
      4.55201      5.32043      6.62590         0.001454      0.002259      0.007550
      5.00749      2.50346      2.35529        -0.016650      0.025641     -0.000431
      2.26236      9.24804     11.05177         0.014656     -0.015317      0.018868
      0.17547     10.85326      6.77558        -0.007407      0.004217      0.004206
      9.27739      5.19068      6.67093         0.024126     -0.032202     -0.011609
      0.11942      2.59192     11.06783         0.006919      0.003892      0.002993
      2.18726      1.20219      2.05465         0.001550     -0.027285      0.029496
      6.99282      6.72863      2.35043        -0.028033     -0.006783     -0.025862
     11.50014      4.06211      2.02556        -0.034849      0.008839     -0.009005
     -2.56699     11.73749     10.78589         0.010110     -0.008007     -0.001923
     -1.91388      4.01221     11.35595         0.007639     -0.003536      0.004187
     -2.26196      4.16054      6.57206        -0.011246      0.014588     -0.004715
      4.51558      7.94439      6.45755        -0.007037      0.012560      0.013909
      4.85244      0.16477      7.05154        -0.010845     -0.010544      0.021844
      4.60127      8.31071     11.03262         0.003305      0.006230     -0.004993
      4.74618      8.04268      2.47197         0.008326     -0.011840      0.006077
     -2.16807     12.02903      2.39542         0.012593     -0.007155      0.013557
     -4.49517      7.97010      6.67580         0.016657     -0.007766      0.003345
      2.36819      4.25698     11.19594        -0.012051      0.005625      0.005898
      2.46135      3.68780      2.23312         0.016342      0.043959     -0.011967
      9.28447      0.10227     11.25383         0.003874     -0.003073      0.005571
      8.97181      8.19326      2.57742         0.000641      0.021492     -0.027386
      9.09273      0.28205      6.99172         0.012545     -0.020275      0.004354
      2.30189      4.33191      6.40195         0.001137     -0.005546      0.013190
     -4.48629      8.16631     10.76118        -0.016148     -0.000619      0.005754
      9.37468      0.32574      2.15239        -0.001876      0.003454     -0.001062
      0.20585      2.68336      2.21365         0.001364      0.032902      0.015610
     -0.13247     10.73370     11.22180        -0.015602     -0.004122      0.008203
     -2.49181      6.69955     11.03058        -0.025380      0.022257      0.020644
     -0.02328      5.04788      7.01171         0.003135      0.004521     -0.005766
      2.43640      9.83658      6.76331         0.012791     -0.013812     -0.005150
      4.30177      2.84955      6.68322         0.003934      0.001626      0.005644
      6.83844      9.20248     11.42308         0.040437     -0.004739     -0.013157
      4.43476     10.81935      2.24045        -0.031660      0.018257      0.024984
      2.59313      1.34030     11.25530        -0.011014     -0.008948     -0.023303
      9.28405      5.73960      2.33076         0.023846     -0.010895     -0.033664
      6.81183      6.61147      6.78399        -0.009462     -0.001333      0.001886
      6.96455      0.96322      2.62784         0.010696     -0.004548     -0.018399
     -2.06155      9.50569      6.58239         0.000256      0.003285     -0.009145
      2.70789      6.79049     10.86083        -0.012990      0.001017      0.012055
      4.74393      5.39134      2.20061         0.005584     -0.007661      0.017385
     11.73292      1.59502     11.16171        -0.011542     -0.003457     -0.012336
     -4.46311     10.42941      1.85633        -0.015125      0.005427     -0.026269
      9.66789      2.72439      6.50150         0.005682      0.003419     -0.011075
     -1.17411      2.46985     13.18732         0.013787     -0.007504     -0.029291
     -1.33752     10.43619      8.90283        -0.004898      0.006200      0.028741
     -1.78696      5.17053      8.78292         0.016683      0.015771     -0.012579
      3.25611      8.29246      8.93643        -0.020595     -0.009222      0.029631
      5.29055      1.22765      4.50157         0.017131     -0.006440      0.002331
      5.13694      9.29015     13.26204         0.016057      0.014435     -0.019794
     -3.25026     12.06692     13.15112        -0.032202      0.033851      0.002073
     10.27121      4.21158      4.56154         0.009621      0.006981     -0.032764
      5.48834      6.50578      4.49294         0.002129      0.001312     -0.028038
     -2.78257      8.00266      8.92069         0.016007     -0.006557      0.021747
      1.97123      5.25042      8.81294        -0.003493      0.020307      0.011377
      3.89134      4.04294      4.54045        -0.014809      0.001182      0.000843
     10.90533      0.15037      0.19651         0.011313     -0.016940      0.000658
      8.63941      8.82069      0.19283        -0.008911     -0.005951      0.007348
      8.78076      1.16128      4.56504        -0.012738     -0.004299     -0.016313
      1.52934     10.81367      8.88700         0.009274     -0.000169     -0.005479
      1.61046      2.67558      0.13816        -0.006022     -0.047183      0.004523
      8.39981      6.71817      4.46743         0.006827     -0.007975     -0.104067
 -----------------------------------------------------------------------------------
    total drift:                               -0.062605     -0.006795      0.329035


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.40912861 eV

  energy  without entropy=    -1006.40912861  energy(sigma->0) =    -1006.40912861
 
 d Force = 0.9633887E-04[-0.404E-04, 0.233E-03]  d Energy = 0.1244596E-03-0.281E-04
 d Force =-0.7136694E+00[-0.714E+00,-0.714E+00]  d Ewald  =-0.9093479E+00 0.196E+00


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


    POTLOK:  cpu time      2.2181: real time      2.2242


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


 stress matrix after NEB project (eV)
      0.08409     -0.19168      0.03590
     -0.19143      0.05193      0.09104
      0.03657      0.08973     -0.96218
  FORCES: max atom, RMS     0.171924    0.041890
  FORCE total and by dimension    0.437341    0.169694
  Stress total and by dimension    1.013862    0.962183


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


    WAVPRE:  cpu time      0.0183: real time      0.0185
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43009.62 KBytes
  max/ min on nodes  :       1482.33        917.41

    ORTHCH:  cpu time      0.1566: real time      0.1570
    POTLOK:  cpu time      2.2230: real time      2.2287
    EDDIAG:  cpu time      0.4822: real time      0.4837
     LOOP+:  cpu time    204.7324: real time    205.3202


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.5390: real time      2.5457
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5463: real time      2.5530

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4401850E-02  (-0.1913399E+00)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715708 magnetization       0.0287005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64054.89159423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42551464
  PAW double counting   =     84721.56606206   -92155.00170053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.09555421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40472676 eV

  energy without entropy =    -1006.40472676  energy(sigma->0) =    -1006.40472676


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




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


    TRIAL :  cpu time      2.8990: real time      2.9068
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9000: real time      2.9082

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.5522356E-02  (-0.5522356E-02)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715708 magnetization       0.0287005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64054.89159423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42551464
  PAW double counting   =     84721.56606206   -92155.00170053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.10107657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41024912 eV

  energy without entropy =    -1006.41024912  energy(sigma->0) =    -1006.41024912


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




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


    TRIAL :  cpu time      3.1984: real time      3.2070
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1998: real time      3.2084

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.5042125E-03  (-0.5042119E-03)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715708 magnetization       0.0287005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64054.89159423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42551464
  PAW double counting   =     84721.56606206   -92155.00170053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.10158078
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41075333 eV

  energy without entropy =    -1006.41075333  energy(sigma->0) =    -1006.41075333


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




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


    TRIAL :  cpu time      3.1054: real time      3.1137
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1064: real time      3.1151

 eigenvalue-minimisations  :  3730
 total energy-change (2. order) :-0.2379628E-04  (-0.2379766E-04)
 number of electron     771.0000134 magnetization       1.0000000
 augmentation part      164.1715708 magnetization       0.0287005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64054.89159423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42551464
  PAW double counting   =     84721.56606206   -92155.00170053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.10160458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41077713 eV

  energy without entropy =    -1006.41077713  energy(sigma->0) =    -1006.41077713


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




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


    TRIAL :  cpu time      3.3622: real time      3.3714
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      3.5084: real time      3.5182

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.3767054E-05  (-0.3766316E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1708571 magnetization       0.0296864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64054.89159423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42551464
  PAW double counting   =     84721.56606206   -92155.00170053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.10160834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41078089 eV

  energy without entropy =    -1006.41078089  energy(sigma->0) =    -1006.41078089


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




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


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.7425: real time      1.7471
    TRIAL :  cpu time      1.8060: real time      1.8111
    CORREC:  cpu time      3.0498: real time      3.0580
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2089: real time      7.2288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2560938E-03  (-0.9579242E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1732543 magnetization       0.0297803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64049.99967122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.16661853
  PAW double counting   =     84725.92541095   -92159.48170689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.61372168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41052480 eV

  energy without entropy =    -1006.41052480  energy(sigma->0) =    -1006.41052480


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4137: real time      0.4150
    SETDIJ:  cpu time      1.7716: real time      1.7760
    TRIAL :  cpu time      1.7145: real time      1.7195
    CORREC:  cpu time      3.0641: real time      3.0725
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1024: real time      7.1220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9747132E-04  (-0.5244981E-03)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1758194 magnetization       0.0306675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64050.52424314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.18940857
  PAW double counting   =     84726.28795658   -92160.06231954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.89397026
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41062227 eV

  energy without entropy =    -1006.41062227  energy(sigma->0) =    -1006.41062227


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




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


    POTLOK:  cpu time      0.4223: real time      0.4236
    SETDIJ:  cpu time      1.8272: real time      1.8320
    TRIAL :  cpu time      1.8981: real time      1.9033
    CORREC:  cpu time      3.2322: real time      3.2411
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.5205: real time      7.5413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432905E-03  (-0.3264399E-03)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1774425 magnetization       0.0299655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64053.12261728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36241137
  PAW double counting   =     84721.63740699   -92155.10056857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.77994359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41076556 eV

  energy without entropy =    -1006.41076556  energy(sigma->0) =    -1006.41076556


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4376
    SETDIJ:  cpu time      1.8156: real time      1.8204
    TRIAL :  cpu time      1.7195: real time      1.7244
    CORREC:  cpu time      3.1892: real time      3.1977
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.3088: real time      7.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3192087E-03  (-0.6703675E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1781501 magnetization       0.0295868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64053.04751260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35523639
  PAW double counting   =     84721.87246269   -92155.42536323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.75845354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41108477 eV

  energy without entropy =    -1006.41108477  energy(sigma->0) =    -1006.41108477


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4551
    SETDIJ:  cpu time      1.8257: real time      1.8303
    TRIAL :  cpu time      1.8261: real time      1.8314
    CORREC:  cpu time      3.1199: real time      3.1282
    CHARGE:  cpu time      0.1696: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.3963: real time      7.4167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6172033E-04  (-0.3520951E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1789164 magnetization       0.0294277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.87438363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34457163
  PAW double counting   =     84722.02661271   -92155.60478870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.89570402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41114649 eV

  energy without entropy =    -1006.41114649  energy(sigma->0) =    -1006.41114649


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4115: real time      0.4124
    SETDIJ:  cpu time      1.8248: real time      1.8295
    TRIAL :  cpu time      1.7195: real time      1.7246
    CORREC:  cpu time      3.0630: real time      3.0713
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1582: real time      7.1779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2710996E-04  (-0.2323133E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1786639 magnetization       0.0294878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.66562228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32989246
  PAW double counting   =     84722.43930635   -92156.07109356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03620208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41117360 eV

  energy without entropy =    -1006.41117360  energy(sigma->0) =    -1006.41117360


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4132: real time      0.4142
    SETDIJ:  cpu time      1.8065: real time      1.8112
    TRIAL :  cpu time      1.8748: real time      1.8801
    CORREC:  cpu time      3.1523: real time      3.1608
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3856: real time      7.4055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141788E-04  (-0.6227101E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1779803 magnetization       0.0295774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.49970104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31866750
  PAW double counting   =     84722.75484272   -92156.39178144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.18575827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41118502 eV

  energy without entropy =    -1006.41118502  energy(sigma->0) =    -1006.41118502


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4117: real time      0.4130
    SETDIJ:  cpu time      1.8357: real time      1.8403
    TRIAL :  cpu time      1.7260: real time      1.7310
    CORREC:  cpu time      3.1533: real time      3.1617
    CHARGE:  cpu time      0.1731: real time      0.1735
    --------------------------------------------
      LOOP:  cpu time      7.3012: real time      7.3211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758366E-05  (-0.4761285E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1774401 magnetization       0.0296058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.47320629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31669233
  PAW double counting   =     84722.84962171   -92156.46883347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.22800657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41118678 eV

  energy without entropy =    -1006.41118678  energy(sigma->0) =    -1006.41118678


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4703: real time      0.4717
    SETDIJ:  cpu time      1.8340: real time      1.8388
    TRIAL :  cpu time      1.8072: real time      1.8124
    CORREC:  cpu time      3.2423: real time      3.2509
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4982: real time      7.5189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391250E-05  (-0.3933952E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1770549 magnetization       0.0296077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.44751007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31480534
  PAW double counting   =     84722.93356654   -92156.54072115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.26387434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41118817 eV

  energy without entropy =    -1006.41118817  energy(sigma->0) =    -1006.41118817


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4400: real time      0.4410
    SETDIJ:  cpu time      1.8155: real time      1.8203
    TRIAL :  cpu time      1.7025: real time      1.7075
    CORREC:  cpu time      3.0606: real time      3.0690
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1576: real time      7.1773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340013E-05  (-0.4313866E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1766747 magnetization       0.0296031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.42464696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31319169
  PAW double counting   =     84722.99654981   -92156.59604270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.29278686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41118951 eV

  energy without entropy =    -1006.41118951  energy(sigma->0) =    -1006.41118951


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4205
    SETDIJ:  cpu time      1.8125: real time      1.8170
    TRIAL :  cpu time      1.8747: real time      1.8800
    CORREC:  cpu time      3.1766: real time      3.1851
    CHARGE:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4221: real time      7.4424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2917077E-05  (-0.3613734E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1764238 magnetization       0.0295980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.40008045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31145045
  PAW double counting   =     84723.06244102   -92156.65529253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.32225643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41119242 eV

  energy without entropy =    -1006.41119242  energy(sigma->0) =    -1006.41119242


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4120: real time      0.4129
    SETDIJ:  cpu time      1.8157: real time      1.8205
    TRIAL :  cpu time      1.7167: real time      1.7218
    CORREC:  cpu time      3.1347: real time      3.1433
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.2272: real time      7.2472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2449844E-05  (-0.3944156E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1761645 magnetization       0.0295916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.38224894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31021293
  PAW double counting   =     84723.10420114   -92156.69322916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.34267635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41119487 eV

  energy without entropy =    -1006.41119487  energy(sigma->0) =    -1006.41119487


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4770: real time      0.4781
    SETDIJ:  cpu time      1.8907: real time      1.8956
    TRIAL :  cpu time      1.8319: real time      1.8373
    CORREC:  cpu time      3.2047: real time      3.2133
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.5464: real time      7.5672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3393987E-05  (-0.8006223E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1755222 magnetization       0.0295772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.36395567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30894884
  PAW double counting   =     84723.14503393   -92156.73017374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.36359713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41119827 eV

  energy without entropy =    -1006.41119827  energy(sigma->0) =    -1006.41119827


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4394: real time      0.4407
    SETDIJ:  cpu time      1.8106: real time      1.8153
    TRIAL :  cpu time      1.7145: real time      1.7192
    CORREC:  cpu time      3.0809: real time      3.0892
    CHARGE:  cpu time      0.1390: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.1857: real time      7.2055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8145245E-05  (-0.4836447E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1753014 magnetization       0.0295678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.31927740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30587350
  PAW double counting   =     84723.24019719   -92156.81615566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41438956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41120641 eV

  energy without entropy =    -1006.41120641  energy(sigma->0) =    -1006.41120641


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8381: real time      1.8429
    TRIAL :  cpu time      1.7227: real time      1.7279
    CORREC:  cpu time      3.1498: real time      3.1582
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2642: real time      7.2843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4992267E-05  (-0.1156401E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1746295 magnetization       0.0295440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.30803464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30514222
  PAW double counting   =     84723.24893332   -92156.82226399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.42753383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41121141 eV

  energy without entropy =    -1006.41121141  energy(sigma->0) =    -1006.41121141


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4131: real time      0.4141
    SETDIJ:  cpu time      1.8219: real time      1.8267
    TRIAL :  cpu time      1.7314: real time      1.7364
    CORREC:  cpu time      3.1351: real time      3.1468
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.2459: real time      7.2687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345598E-04  (-0.2175821E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1745172 magnetization       0.0295459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.28131187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30337995
  PAW double counting   =     84723.26800329   -92156.83173946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.46210229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41122486 eV

  energy without entropy =    -1006.41122486  energy(sigma->0) =    -1006.41122486


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4726
    SETDIJ:  cpu time      1.8088: real time      1.8134
    TRIAL :  cpu time      1.8941: real time      1.8996
    CORREC:  cpu time      3.2598: real time      3.2689
    CHARGE:  cpu time      0.1537: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.5889: real time      7.6100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2237488E-05  (-0.2604200E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1743238 magnetization       0.0295457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.28752175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30378286
  PAW double counting   =     84723.25370034   -92156.81383942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.45989464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41122710 eV

  energy without entropy =    -1006.41122710  energy(sigma->0) =    -1006.41122710


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8142: real time      1.8189
    TRIAL :  cpu time      1.7156: real time      1.7206
    CORREC:  cpu time      3.0625: real time      3.0707
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1863: real time      7.2058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2420944E-05  (-0.3019397E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1742136 magnetization       0.0295376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.29831833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30448795
  PAW double counting   =     84723.22517119   -92156.77941163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.45570421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41122952 eV

  energy without entropy =    -1006.41122952  energy(sigma->0) =    -1006.41122952


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4113: real time      0.4123
    SETDIJ:  cpu time      1.8243: real time      1.8291
    TRIAL :  cpu time      1.8456: real time      1.8508
    CORREC:  cpu time      3.1481: real time      3.1565
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3682: real time      7.3881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2838991E-05  (-0.4018595E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1739918 magnetization       0.0295235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.30422528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30489184
  PAW double counting   =     84723.20073625   -92156.75215474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.45302595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41123236 eV

  energy without entropy =    -1006.41123236  energy(sigma->0) =    -1006.41123236


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4120: real time      0.4132
    SETDIJ:  cpu time      1.8212: real time      1.8260
    TRIAL :  cpu time      1.7822: real time      1.7869
    CORREC:  cpu time      3.1509: real time      3.1597
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.3288: real time      7.3491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4556685E-05  (-0.2411295E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1739272 magnetization       0.0295205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.31679456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30571521
  PAW double counting   =     84723.15503605   -92156.70098475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.44675438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41123692 eV

  energy without entropy =    -1006.41123692  energy(sigma->0) =    -1006.41123692


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.8349: real time      1.8397
    TRIAL :  cpu time      1.8224: real time      1.8276
    CORREC:  cpu time      3.2102: real time      3.2189
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.5160: real time      7.5364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327040E-05  (-0.2503252E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1737869 magnetization       0.0295131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.32024559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30593177
  PAW double counting   =     84723.14390844   -92156.68799029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.44538908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41123924 eV

  energy without entropy =    -1006.41123924  energy(sigma->0) =    -1006.41123924


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4309
    SETDIJ:  cpu time      1.8137: real time      1.8185
    TRIAL :  cpu time      1.7494: real time      1.7541
    CORREC:  cpu time      3.0814: real time      3.0897
    CHARGE:  cpu time      0.1376: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2130: real time      7.2327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2541448E-05  (-0.3694510E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1735648 magnetization       0.0294994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.32877952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30645874
  PAW double counting   =     84723.11816745   -92156.65861622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.44101775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41124178 eV

  energy without entropy =    -1006.41124178  energy(sigma->0) =    -1006.41124178


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4156
    SETDIJ:  cpu time      1.8202: real time      1.8251
    TRIAL :  cpu time      1.7064: real time      1.7111
    CORREC:  cpu time      3.0998: real time      3.1085
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1801: real time      7.1996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4189933E-05  (-0.1362399E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1735443 magnetization       0.0294971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.34147028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30726664
  PAW double counting   =     84723.07181988   -92156.60617257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.43523515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41124597 eV

  energy without entropy =    -1006.41124597  energy(sigma->0) =    -1006.41124597


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4100: real time      0.4110
    SETDIJ:  cpu time      1.8199: real time      1.8247
    TRIAL :  cpu time      1.7115: real time      1.7165
    CORREC:  cpu time      3.1044: real time      3.1127
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.2023: real time      7.2222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127817E-05  (-0.9679332E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1734966 magnetization       0.0294922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.34298826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30737252
  PAW double counting   =     84723.06546091   -92156.59911579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.43452200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41124710 eV

  energy without entropy =    -1006.41124710  energy(sigma->0) =    -1006.41124710


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4802
    SETDIJ:  cpu time      1.8625: real time      1.8674
    TRIAL :  cpu time      1.7709: real time      1.7760
    CORREC:  cpu time     12.4415: real time     12.4753
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time     16.6930: real time     16.7384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9656360E-06  (-0.5241765E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1732811 magnetization       0.0294697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.34697828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30763573
  PAW double counting   =     84723.04959116   -92156.58174812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.43229406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41124807 eV

  energy without entropy =    -1006.41124807  energy(sigma->0) =    -1006.41124807


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4181: real time      0.4191
    SETDIJ:  cpu time      1.8305: real time      1.8353
    TRIAL :  cpu time      1.7072: real time      1.7122
    CORREC:  cpu time      3.2486: real time      3.2572
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3449: real time      7.3651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9362368E-05  (-0.1917522E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1732502 magnetization       0.0294676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.36851373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30892567
  PAW double counting   =     84722.98597140   -92156.51266273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41750483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41123870 eV

  energy without entropy =    -1006.41123870  energy(sigma->0) =    -1006.41123870


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4311: real time      0.4321
    SETDIJ:  cpu time      1.8294: real time      1.8341
    TRIAL :  cpu time      1.7849: real time      1.7900
    CORREC:  cpu time      3.1681: real time      3.1767
    CHARGE:  cpu time      0.1472: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.3617: real time      7.3817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850145E-04  (-0.8953102E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1732386 magnetization       0.0294662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.36819025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30895179
  PAW double counting   =     84722.97681596   -92156.50178255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41959766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41125721 eV

  energy without entropy =    -1006.41125721  energy(sigma->0) =    -1006.41125721


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




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4652
    SETDIJ:  cpu time      1.9772: real time      1.9823
    TRIAL :  cpu time      1.8076: real time      1.8128
    CORREC:  cpu time      3.2373: real time      3.2459
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.6329: real time      7.6582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7126655E-06  (-0.4426874E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1732086 magnetization       0.0294624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.36993294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30906640
  PAW double counting   =     84722.97423231   -92156.49893082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41823839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41125792 eV

  energy without entropy =    -1006.41125792  energy(sigma->0) =    -1006.41125792


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




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4436
    SETDIJ:  cpu time      1.8313: real time      1.8359
    TRIAL :  cpu time      1.7177: real time      1.7227
    CORREC:  cpu time      3.0679: real time      3.0762
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1980: real time      7.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3257010E-06  (-0.1095179E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1731123 magnetization       0.0294501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.37224599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30922218
  PAW double counting   =     84722.96739572   -92156.49099394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41718172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41125824 eV

  energy without entropy =    -1006.41125824  energy(sigma->0) =    -1006.41125824


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




--------------------------------------- Iteration      8(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4113: real time      0.4126
    SETDIJ:  cpu time      1.8473: real time      1.8521
    TRIAL :  cpu time      1.7029: real time      1.7075
    CORREC:  cpu time      3.1703: real time      3.1787
    CHARGE:  cpu time      0.1401: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.2729: real time      7.2928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1110369E-05  (-0.1216077E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1730824 magnetization       0.0294467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.38053652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30976568
  PAW double counting   =     84722.94475082   -92156.46505025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41273459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41125936 eV

  energy without entropy =    -1006.41125936  energy(sigma->0) =    -1006.41125936


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




--------------------------------------- Iteration      8(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4148
    SETDIJ:  cpu time      1.8116: real time      1.8163
    TRIAL :  cpu time      1.7621: real time      1.7672
    CORREC:  cpu time      3.0949: real time      3.1033
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.2510: real time      7.2707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181805E-05  (-0.9729827E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1730655 magnetization       0.0294437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.38483036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31001949
  PAW double counting   =     84722.94013071   -92156.45994472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.40918117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126054 eV

  energy without entropy =    -1006.41126054  energy(sigma->0) =    -1006.41126054


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




--------------------------------------- Iteration      8(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4750: real time      0.4761
    SETDIJ:  cpu time      1.8829: real time      1.8878
    TRIAL :  cpu time      1.9719: real time      1.9775
    CORREC:  cpu time      3.2188: real time      3.2274
    CHARGE:  cpu time      0.1651: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.7149: real time      7.7363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8496863E-06  (-0.4844622E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1730237 magnetization       0.0294371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.38470619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31002520
  PAW double counting   =     84722.93675000   -92156.45572720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41014871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126139 eV

  energy without entropy =    -1006.41126139  energy(sigma->0) =    -1006.41126139


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




--------------------------------------- Iteration      8(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4307: real time      0.4317
    SETDIJ:  cpu time      1.8322: real time      1.8370
    TRIAL :  cpu time      1.7573: real time      1.7624
    CORREC:  cpu time      3.1771: real time      3.1855
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3367: real time      7.3568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5006586E-06  (-0.1649063E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1728604 magnetization       0.0294126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.38774348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31022240
  PAW double counting   =     84722.92996826   -92156.44762314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.40863144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126189 eV

  energy without entropy =    -1006.41126189  energy(sigma->0) =    -1006.41126189


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




--------------------------------------- Iteration      8(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8340: real time      1.8388
    TRIAL :  cpu time      1.7070: real time      1.7120
    CORREC:  cpu time      3.0940: real time      3.1023
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1996: real time      7.2194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1276378E-05  (-0.1006492E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1726939 magnetization       0.0293876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.40338421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31120738
  PAW double counting   =     84722.90158622   -92156.41479659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.39842147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126316 eV

  energy without entropy =    -1006.41126316  energy(sigma->0) =    -1006.41126316


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




--------------------------------------- Iteration      8(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4134: real time      0.4146
    SETDIJ:  cpu time      1.8269: real time      1.8315
    TRIAL :  cpu time      1.7250: real time      1.7300
    CORREC:  cpu time      3.1483: real time      3.1567
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.2634: real time      7.2834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1505832E-06  (-0.1302984E-05)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1725511 magnetization       0.0293665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.41617800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31203391
  PAW double counting   =     84722.87520470   -92156.38326251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.39160694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126331 eV

  energy without entropy =    -1006.41126331  energy(sigma->0) =    -1006.41126331


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




--------------------------------------- Iteration      8(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4864: real time      0.4879
    SETDIJ:  cpu time      1.8456: real time      1.8504
    TRIAL :  cpu time      1.8126: real time      1.8177
    CORREC:  cpu time      3.1690: real time      3.1774
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4605: real time      7.4811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6998162E-06  (-0.5138284E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724858 magnetization       0.0293584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.42496468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31261510
  PAW double counting   =     84722.85513175   -92156.35837331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.38821839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126401 eV

  energy without entropy =    -1006.41126401  energy(sigma->0) =    -1006.41126401


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




--------------------------------------- Iteration      8(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.9001: real time      1.9050
    TRIAL :  cpu time      1.9410: real time      1.9465
    CORREC:  cpu time      3.0972: real time      3.1055
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.5207: real time      7.5412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746245E-06  (-0.1187363E-06)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724677 magnetization       0.0293571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.42985167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31290954
  PAW double counting   =     84722.84807080   -92156.34940287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.38553571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126439 eV

  energy without entropy =    -1006.41126439  energy(sigma->0) =    -1006.41126439


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




--------------------------------------- Iteration      8(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4124: real time      0.4137
    SETDIJ:  cpu time      1.8476: real time      1.8524
    TRIAL :  cpu time      1.7021: real time      1.7068
    CORREC:  cpu time      3.1061: real time      3.1154
    EDDIAG:  cpu time      0.5086: real time      0.5098
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.7146: real time      7.7363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4620233E-07  (-0.6094615E-07)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724521 magnetization       0.0293562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.48241641
  Ewald energy   TEWEN  =     -5714.16671250
  -Hartree energ DENC   =    -64052.43141225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31299064
  PAW double counting   =     84722.84774892   -92156.34866796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.38446929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41126443 eV

  energy without entropy =    -1006.41126443  energy(sigma->0) =    -1006.41126443


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


  average scaling for gradient   0.4196


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5253       2 -52.8142       3 -52.0668       4 -52.4986       5 -53.3490
       6 -52.1521       7 -52.2987       8 -53.2082       9 -53.4555      10-104.5567
      11-105.3529      12-105.1313      13-105.1273      14-104.7186      15-105.0654
      16-104.4611      17-105.2353      18-105.5414      19-105.8013      20-104.6013
      21-106.0722      22-105.0630      23-104.4890      24 -85.6552      25 -85.5743
      26 -85.1308      27 -85.0893      28 -85.3915      29 -85.4358      30 -85.6489
      31 -84.2882      32 -85.0808      33 -84.9227      34 -84.4144      35 -84.8684
      36 -85.4242      37 -85.1056      38-124.8603      39-125.7628      40-124.0636
      41-125.3256      42-124.2482      43-124.2803      44-125.2240      45-125.5828
      46-125.4303      47-124.9860      48-125.5852      49-125.2029      50-125.2243
      51-125.5536      52-125.3303      53-124.5996      54-124.8817      55-125.8814
      56-122.6027      57-125.7878      58-124.6397      59-126.7750      60-123.6085
      61-123.6374      62-126.6011      63-123.8591      64-125.1484      65-122.3435
      66-123.7767      67-124.6301      68-122.4746      69-126.6814      70-125.8147
      71-125.8117      72-125.2237      73-125.7968      74-124.5697      75-123.8883
      76-125.0104      77-126.2527      78-125.0564      79-125.0765      80-125.5338
      81-125.0492      82-125.0916      83-125.3175      84-123.5103      85-125.9663
      86-123.5524      87-125.8616      88-123.8465      89-124.5226      90-125.5989
      91-126.2524      92-124.5995      93-124.8037      94-125.5128      95-125.3536
      96-125.1232      97-125.4654      98-125.3406      99-125.5050     100-124.5850
     101-124.9611     102-124.9881     103-125.1924     104-124.9834     105-125.6617
     106-125.3893     107-125.0624     108-124.7713     109-125.2696
 
 
 
 E-fermi :   1.2211     XC(G=0):  -6.8358     alpha+bet : -6.3186

 Fermi energy:         1.2210542424

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4040      1.00000
      2    -139.2948      1.00000
      3    -139.1526      1.00000
      4    -138.7499      1.00000
      5    -138.4384      1.00000
      6    -138.2324      1.00000
      7    -138.0858      1.00000
      8    -137.9996      1.00000
      9    -113.8720      1.00000
     10    -106.8962      1.00000
     11    -106.6266      1.00000
     12    -106.3672      1.00000
     13    -106.1768      1.00000
     14    -106.0571      1.00000
     15    -105.9555      1.00000
     16    -105.9506      1.00000
     17    -105.8899      1.00000
     18    -105.8875      1.00000
     19    -105.5420      1.00000
     20    -105.4225      1.00000
     21    -105.3791      1.00000
     22    -105.3123      1.00000
     23    -105.2849      1.00000
     24     -93.6429      1.00000
     25     -93.6274      1.00000
     26     -93.5995      1.00000
     27     -93.5429      1.00000
     28     -93.5271      1.00000
     29     -93.4691      1.00000
     30     -93.4082      1.00000
     31     -93.3719      1.00000
     32     -93.3284      1.00000
     33     -93.0012      1.00000
     34     -92.9751      1.00000
     35     -92.9177      1.00000
     36     -92.6974      1.00000
     37     -92.6584      1.00000
     38     -92.6077      1.00000
     39     -92.5054      1.00000
     40     -92.4384      1.00000
     41     -92.3977      1.00000
     42     -92.3558      1.00000
     43     -92.3083      1.00000
     44     -92.2705      1.00000
     45     -92.2384      1.00000
     46     -92.2143      1.00000
     47     -92.1609      1.00000
     48     -69.8425      1.00000
     49     -69.7912      1.00000
     50     -69.7122      1.00000
     51     -66.6386      1.00000
     52     -66.6264      1.00000
     53     -66.6115      1.00000
     54     -66.3718      1.00000
     55     -66.3509      1.00000
     56     -66.3425      1.00000
     57     -66.1241      1.00000
     58     -66.1014      1.00000
     59     -66.0602      1.00000
     60     -65.9370      1.00000
     61     -65.9025      1.00000
     62     -65.8772      1.00000
     63     -65.8154      1.00000
     64     -65.7970      1.00000
     65     -65.7487      1.00000
     66     -65.7257      1.00000
     67     -65.7143      1.00000
     68     -65.6808      1.00000
     69     -65.6749      1.00000
     70     -65.6577      1.00000
     71     -65.6510      1.00000
     72     -65.6453      1.00000
     73     -65.6438      1.00000
     74     -65.6344      1.00000
     75     -65.6229      1.00000
     76     -65.5789      1.00000
     77     -65.5601      1.00000
     78     -65.3119      1.00000
     79     -65.2843      1.00000
     80     -65.2125      1.00000
     81     -65.2032      1.00000
     82     -65.1581      1.00000
     83     -65.1390      1.00000
     84     -65.1273      1.00000
     85     -65.0970      1.00000
     86     -65.0912      1.00000
     87     -65.0705      1.00000
     88     -65.0543      1.00000
     89     -65.0542      1.00000
     90     -65.0159      1.00000
     91     -64.9685      1.00000
     92     -64.9493      1.00000
     93     -25.4706      1.00000
     94     -25.3928      1.00000
     95     -25.2520      1.00000
     96     -24.5915      1.00000
     97     -24.5460      1.00000
     98     -24.5214      1.00000
     99     -24.4565      1.00000
    100     -24.3801      1.00000
    101     -24.2921      1.00000
    102     -24.2567      1.00000
    103     -24.2013      1.00000
    104     -24.1052      1.00000
    105     -23.7747      1.00000
    106     -23.6274      1.00000
    107     -23.2495      1.00000
    108     -22.9215      1.00000
    109     -22.8778      1.00000
    110     -22.8083      1.00000
    111     -22.7400      1.00000
    112     -22.6611      1.00000
    113     -22.6297      1.00000
    114     -22.4839      1.00000
    115     -22.4383      1.00000
    116     -22.4145      1.00000
    117     -22.3872      1.00000
    118     -22.3295      1.00000
    119     -22.2736      1.00000
    120     -22.2573      1.00000
    121     -22.1654      1.00000
    122     -22.1587      1.00000
    123     -22.1451      1.00000
    124     -22.1134      1.00000
    125     -22.1014      1.00000
    126     -22.0608      1.00000
    127     -21.9946      1.00000
    128     -21.9574      1.00000
    129     -21.9435      1.00000
    130     -21.9092      1.00000
    131     -21.8974      1.00000
    132     -21.8791      1.00000
    133     -21.8669      1.00000
    134     -21.7924      1.00000
    135     -21.7610      1.00000
    136     -21.7478      1.00000
    137     -21.6882      1.00000
    138     -21.6856      1.00000
    139     -21.6394      1.00000
    140     -21.6333      1.00000
    141     -21.5589      1.00000
    142     -21.5070      1.00000
    143     -21.4716      1.00000
    144     -21.3558      1.00000
    145     -21.3135      1.00000
    146     -21.2799      1.00000
    147     -21.2728      1.00000
    148     -21.2052      1.00000
    149     -21.1496      1.00000
    150     -21.0927      1.00000
    151     -20.7158      1.00000
    152     -20.6997      1.00000
    153     -20.5722      1.00000
    154     -20.4859      1.00000
    155     -20.4386      1.00000
    156     -20.2206      1.00000
    157     -20.1841      1.00000
    158     -20.1107      1.00000
    159     -20.1003      1.00000
    160     -19.8733      1.00000
    161     -19.8180      1.00000
    162     -18.6828      1.00000
    163     -18.5542      1.00000
    164     -18.4076      1.00000
    165     -13.8663      1.00000
    166     -13.5233      1.00000
    167     -13.4202      1.00000
    168     -12.7307      1.00000
    169     -12.5424      1.00000
    170     -12.3854      1.00000
    171     -12.2463      1.00000
    172     -11.7123      1.00000
    173     -11.6135      1.00000
    174     -11.5625      1.00000
    175     -11.5169      1.00000
    176     -11.3073      1.00000
    177     -11.1568      1.00000
    178     -10.9162      1.00000
    179     -10.7764      1.00000
    180     -10.5914      1.00000
    181     -10.4708      1.00000
    182     -10.4294      1.00000
    183     -10.1689      1.00000
    184     -10.1299      1.00000
    185     -10.0678      1.00000
    186     -10.0170      1.00000
    187      -9.9354      1.00000
    188      -9.8632      1.00000
    189      -9.7955      1.00000
    190      -9.7354      1.00000
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    520       9.9010      0.00000
 Fermi energy:         1.2210542424

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4043      1.00000
      2    -139.2952      1.00000
      3    -139.1526      1.00000
      4    -138.7498      1.00000
      5    -138.4385      1.00000
      6    -138.2326      1.00000
      7    -138.0858      1.00000
      8    -137.9998      1.00000
      9    -113.8268      1.00000
     10    -106.8962      1.00000
     11    -106.6266      1.00000
     12    -106.3671      1.00000
     13    -106.1768      1.00000
     14    -106.0570      1.00000
     15    -105.9555      1.00000
     16    -105.9506      1.00000
     17    -105.8900      1.00000
     18    -105.8875      1.00000
     19    -105.5420      1.00000
     20    -105.4225      1.00000
     21    -105.3791      1.00000
     22    -105.3123      1.00000
     23    -105.2849      1.00000
     24     -93.6432      1.00000
     25     -93.6278      1.00000
     26     -93.5997      1.00000
     27     -93.5431      1.00000
     28     -93.5272      1.00000
     29     -93.4692      1.00000
     30     -93.4082      1.00000
     31     -93.3718      1.00000
     32     -93.3283      1.00000
     33     -93.0012      1.00000
     34     -92.9751      1.00000
     35     -92.9177      1.00000
     36     -92.6974      1.00000
     37     -92.6584      1.00000
     38     -92.6077      1.00000
     39     -92.5056      1.00000
     40     -92.4388      1.00000
     41     -92.3981      1.00000
     42     -92.3558      1.00000
     43     -92.3083      1.00000
     44     -92.2705      1.00000
     45     -92.2384      1.00000
     46     -92.2144      1.00000
     47     -92.1608      1.00000
     48     -69.7588      1.00000
     49     -69.7457      1.00000
     50     -69.6624      1.00000
     51     -66.6386      1.00000
     52     -66.6264      1.00000
     53     -66.6115      1.00000
     54     -66.3718      1.00000
     55     -66.3509      1.00000
     56     -66.3425      1.00000
     57     -66.1240      1.00000
     58     -66.1014      1.00000
     59     -66.0602      1.00000
     60     -65.9370      1.00000
     61     -65.9025      1.00000
     62     -65.8772      1.00000
     63     -65.8155      1.00000
     64     -65.7966      1.00000
     65     -65.7487      1.00000
     66     -65.7256      1.00000
     67     -65.7143      1.00000
     68     -65.6808      1.00000
     69     -65.6748      1.00000
     70     -65.6579      1.00000
     71     -65.6510      1.00000
     72     -65.6453      1.00000
     73     -65.6438      1.00000
     74     -65.6344      1.00000
     75     -65.6229      1.00000
     76     -65.5789      1.00000
     77     -65.5604      1.00000
     78     -65.3119      1.00000
     79     -65.2843      1.00000
     80     -65.2125      1.00000
     81     -65.2032      1.00000
     82     -65.1581      1.00000
     83     -65.1390      1.00000
     84     -65.1273      1.00000
     85     -65.0971      1.00000
     86     -65.0912      1.00000
     87     -65.0705      1.00000
     88     -65.0543      1.00000
     89     -65.0543      1.00000
     90     -65.0159      1.00000
     91     -64.9685      1.00000
     92     -64.9493      1.00000
     93     -25.4693      1.00000
     94     -25.3902      1.00000
     95     -25.2520      1.00000
     96     -24.5881      1.00000
     97     -24.5458      1.00000
     98     -24.5198      1.00000
     99     -24.4503      1.00000
    100     -24.3784      1.00000
    101     -24.2919      1.00000
    102     -24.2539      1.00000
    103     -24.1968      1.00000
    104     -24.1048      1.00000
    105     -23.7745      1.00000
    106     -23.6274      1.00000
    107     -23.2477      1.00000
    108     -22.9173      1.00000
    109     -22.8732      1.00000
    110     -22.8066      1.00000
    111     -22.7314      1.00000
    112     -22.6604      1.00000
    113     -22.6255      1.00000
    114     -22.4759      1.00000
    115     -22.4374      1.00000
    116     -22.4126      1.00000
    117     -22.3841      1.00000
    118     -22.3286      1.00000
    119     -22.2687      1.00000
    120     -22.2540      1.00000
    121     -22.1599      1.00000
    122     -22.1548      1.00000
    123     -22.1399      1.00000
    124     -22.1128      1.00000
    125     -22.0993      1.00000
    126     -22.0604      1.00000
    127     -21.9942      1.00000
    128     -21.9570      1.00000
    129     -21.9310      1.00000
    130     -21.9023      1.00000
    131     -21.8936      1.00000
    132     -21.8781      1.00000
    133     -21.8534      1.00000
    134     -21.7918      1.00000
    135     -21.7605      1.00000
    136     -21.7425      1.00000
    137     -21.6878      1.00000
    138     -21.6668      1.00000
    139     -21.6390      1.00000
    140     -21.6330      1.00000
    141     -21.5586      1.00000
    142     -21.5068      1.00000
    143     -21.4539      1.00000
    144     -21.3553      1.00000
    145     -21.3128      1.00000
    146     -21.2747      1.00000
    147     -21.2055      1.00000
    148     -21.1746      1.00000
    149     -21.1495      1.00000
    150     -21.0926      1.00000
    151     -20.7120      1.00000
    152     -20.6827      1.00000
    153     -20.5613      1.00000
    154     -20.4849      1.00000
    155     -20.4382      1.00000
    156     -20.2199      1.00000
    157     -20.1783      1.00000
    158     -20.1008      1.00000
    159     -20.0915      1.00000
    160     -19.8729      1.00000
    161     -19.8157      1.00000
    162     -18.6792      1.00000
    163     -18.5542      1.00000
    164     -18.4071      1.00000
    165     -13.8651      1.00000
    166     -13.5223      1.00000
    167     -13.4186      1.00000
    168     -12.7271      1.00000
    169     -12.5397      1.00000
    170     -12.3852      1.00000
    171     -12.2445      1.00000
    172     -11.7113      1.00000
    173     -11.6119      1.00000
    174     -11.5604      1.00000
    175     -11.5143      1.00000
    176     -11.3060      1.00000
    177     -11.1561      1.00000
    178     -10.9147      1.00000
    179     -10.7761      1.00000
    180     -10.5893      1.00000
    181     -10.4686      1.00000
    182     -10.4275      1.00000
    183     -10.1681      1.00000
    184     -10.1245      1.00000
    185     -10.0637      1.00000
    186     -10.0155      1.00000
    187      -9.9339      1.00000
    188      -9.8618      1.00000
    189      -9.7938      1.00000
    190      -9.7318      1.00000
    191      -9.6722      1.00000
    192      -9.6112      1.00000
    193      -9.5878      1.00000
    194      -9.4869      1.00000
    195      -9.4183      1.00000
    196      -9.3852      1.00000
    197      -9.3159      1.00000
    198      -9.2042      1.00000
    199      -9.1661      1.00000
    200      -9.1424      1.00000
    201      -9.0680      1.00000
    202      -9.0259      1.00000
    203      -8.9987      1.00000
    204      -8.9456      1.00000
    205      -8.8680      1.00000
    206      -8.7801      1.00000
    207      -8.7355      1.00000
    208      -8.6818      1.00000
    209      -8.6544      1.00000
    210      -8.6097      1.00000
    211      -8.5535      1.00000
    212      -8.5472      1.00000
    213      -8.4895      1.00000
    214      -8.4582      1.00000
    215      -8.3901      1.00000
    216      -8.3314      1.00000
    217      -8.2280      1.00000
    218      -8.1766      1.00000
    219      -7.9333      1.00000
    220      -7.8612      1.00000
    221      -7.7269      1.00000
    222      -7.6785      1.00000
    223      -7.6662      1.00000
    224      -7.5113      1.00000
    225      -7.3897      1.00000
    226      -7.3427      1.00000
    227      -7.2419      1.00000
    228      -7.1917      1.00000
    229      -7.0175      1.00000
    230      -6.9105      1.00000
    231      -6.8666      1.00000
    232      -6.8499      1.00000
    233      -6.8069      1.00000
    234      -6.7839      1.00000
    235      -6.7013      1.00000
    236      -6.6591      1.00000
    237      -6.6297      1.00000
    238      -6.5605      1.00000
    239      -6.5541      1.00000
    240      -6.5368      1.00000
    241      -6.5116      1.00000
    242      -6.4352      1.00000
    243      -6.4251      1.00000
    244      -6.3844      1.00000
    245      -6.3591      1.00000
    246      -6.3339      1.00000
    247      -6.3180      1.00000
    248      -6.2909      1.00000
    249      -6.2815      1.00000
    250      -6.2576      1.00000
    251      -6.2521      1.00000
    252      -6.2208      1.00000
    253      -6.1793      1.00000
    254      -6.1620      1.00000
    255      -6.1306      1.00000
    256      -6.0861      1.00000
    257      -6.0713      1.00000
    258      -6.0181      1.00000
    259      -6.0093      1.00000
    260      -5.9719      1.00000
    261      -5.9417      1.00000
    262      -5.9097      1.00000
    263      -5.8218      1.00000
    264      -5.7719      1.00000
    265      -5.7405      1.00000
    266      -5.7106      1.00000
    267      -5.6579      1.00000
    268      -5.6475      1.00000
    269      -5.6240      1.00000
    270      -5.5687      1.00000
    271      -5.5334      1.00000
    272      -5.4786      1.00000
    273      -5.4418      1.00000
    274      -5.3937      1.00000
    275      -5.3758      1.00000
    276      -5.2790      1.00000
    277      -5.2381      1.00000
    278      -5.2213      1.00000
    279      -5.2068      1.00000
    280      -5.1912      1.00000
    281      -5.1450      1.00000
    282      -5.1284      1.00000
    283      -5.1159      1.00000
    284      -5.0936      1.00000
    285      -5.0569      1.00000
    286      -5.0150      1.00000
    287      -4.9990      1.00000
    288      -4.9789      1.00000
    289      -4.9322      1.00000
    290      -4.9148      1.00000
    291      -4.8884      1.00000
    292      -4.8849      1.00000
    293      -4.8443      1.00000
    294      -4.8138      1.00000
    295      -4.7834      1.00000
    296      -4.7672      1.00000
    297      -4.7332      1.00000
    298      -4.7196      1.00000
    299      -4.6646      1.00000
    300      -4.6618      1.00000
    301      -4.6239      1.00000
    302      -4.6024      1.00000
    303      -4.5616      1.00000
    304      -4.5407      1.00000
    305      -4.5182      1.00000
    306      -4.5003      1.00000
    307      -4.4634      1.00000
    308      -4.4519      1.00000
    309      -4.4326      1.00000
    310      -4.4006      1.00000
    311      -4.3915      1.00000
    312      -4.3827      1.00000
    313      -4.3527      1.00000
    314      -4.3324      1.00000
    315      -4.3080      1.00000
    316      -4.2777      1.00000
    317      -4.2350      1.00000
    318      -4.2012      1.00000
    319      -4.1409      1.00000
    320      -4.1235      1.00000
    321      -4.0938      1.00000
    322      -4.0822      1.00000
    323      -4.0633      1.00000
    324      -4.0519      1.00000
    325      -4.0167      1.00000
    326      -4.0075      1.00000
    327      -3.9851      1.00000
    328      -3.9619      1.00000
    329      -3.9214      1.00000
    330      -3.9118      1.00000
    331      -3.8946      1.00000
    332      -3.8878      1.00000
    333      -3.8793      1.00000
    334      -3.8551      1.00000
    335      -3.8254      1.00000
    336      -3.8040      1.00000
    337      -3.7809      1.00000
    338      -3.7482      1.00000
    339      -3.7336      1.00000
    340      -3.7214      1.00000
    341      -3.6760      1.00000
    342      -3.6570      1.00000
    343      -3.6384      1.00000
    344      -3.6126      1.00000
    345      -3.5938      1.00000
    346      -3.5194      1.00000
    347      -3.5126      1.00000
    348      -3.4682      1.00000
    349      -3.4641      1.00000
    350      -3.4093      1.00000
    351      -3.3923      1.00000
    352      -3.3769      1.00000
    353      -3.3397      1.00000
    354      -3.3167      1.00000
    355      -3.3047      1.00000
    356      -3.2368      1.00000
    357      -3.2055      1.00000
    358      -3.1714      1.00000
    359      -3.1416      1.00000
    360      -3.1193      1.00000
    361      -3.0776      1.00000
    362      -3.0524      1.00000
    363      -3.0220      1.00000
    364      -2.9729      1.00000
    365      -2.9655      1.00000
    366      -2.9611      1.00000
    367      -2.9163      1.00000
    368      -2.8349      1.00000
    369      -2.8216      1.00000
    370      -2.7718      1.00000
    371      -2.7228      1.00000
    372      -2.6561      1.00000
    373      -2.5504      1.00000
    374      -2.4497      1.00000
    375      -2.3463      1.00000
    376      -2.2620      1.00000
    377      -2.1609      1.00000
    378      -2.0993      1.00000
    379      -2.0291      1.00000
    380      -1.8915      1.00000
    381      -0.3833      1.00000
    382      -0.3326      1.00000
    383      -0.2686      1.00000
    384      -0.1908      1.00000
    385      -0.0019      1.00000
    386       2.2377      0.00000
    387       3.7419      0.00000
    388       4.3752      0.00000
    389       4.7167      0.00000
    390       4.8172      0.00000
    391       5.0092      0.00000
    392       5.0283      0.00000
    393       5.0482      0.00000
    394       5.1503      0.00000
    395       5.3890      0.00000
    396       5.5625      0.00000
    397       5.6407      0.00000
    398       5.7439      0.00000
    399       5.8720      0.00000
    400       5.8911      0.00000
    401       5.9387      0.00000
    402       5.9867      0.00000
    403       6.0055      0.00000
    404       6.0143      0.00000
    405       6.0308      0.00000
    406       6.0949      0.00000
    407       6.2177      0.00000
    408       6.2790      0.00000
    409       6.3735      0.00000
    410       6.4043      0.00000
    411       6.5112      0.00000
    412       6.6163      0.00000
    413       6.6848      0.00000
    414       6.7109      0.00000
    415       6.7632      0.00000
    416       6.8033      0.00000
    417       6.8346      0.00000
    418       6.8483      0.00000
    419       6.8859      0.00000
    420       6.9136      0.00000
    421       6.9472      0.00000
    422       6.9986      0.00000
    423       7.0033      0.00000
    424       7.0267      0.00000
    425       7.0818      0.00000
    426       7.1116      0.00000
    427       7.1143      0.00000
    428       7.1610      0.00000
    429       7.1989      0.00000
    430       7.2064      0.00000
    431       7.2479      0.00000
    432       7.2835      0.00000
    433       7.2900      0.00000
    434       7.3335      0.00000
    435       7.3495      0.00000
    436       7.3696      0.00000
    437       7.3881      0.00000
    438       7.4223      0.00000
    439       7.4404      0.00000
    440       7.4773      0.00000
    441       7.5010      0.00000
    442       7.5521      0.00000
    443       7.5587      0.00000
    444       7.6143      0.00000
    445       7.6208      0.00000
    446       7.6620      0.00000
    447       7.6939      0.00000
    448       7.7220      0.00000
    449       7.7418      0.00000
    450       7.7533      0.00000
    451       7.7836      0.00000
    452       7.8187      0.00000
    453       7.8516      0.00000
    454       7.8914      0.00000
    455       7.9011      0.00000
    456       7.9312      0.00000
    457       7.9576      0.00000
    458       7.9842      0.00000
    459       8.0015      0.00000
    460       8.0257      0.00000
    461       8.0633      0.00000
    462       8.0924      0.00000
    463       8.1165      0.00000
    464       8.1344      0.00000
    465       8.1737      0.00000
    466       8.1894      0.00000
    467       8.2069      0.00000
    468       8.2202      0.00000
    469       8.2821      0.00000
    470       8.3203      0.00000
    471       8.3319      0.00000
    472       8.3791      0.00000
    473       8.3866      0.00000
    474       8.4030      0.00000
    475       8.4565      0.00000
    476       8.4643      0.00000
    477       8.5101      0.00000
    478       8.5216      0.00000
    479       8.5511      0.00000
    480       8.5681      0.00000
    481       8.6321      0.00000
    482       8.6807      0.00000
    483       8.7153      0.00000
    484       8.7388      0.00000
    485       8.7532      0.00000
    486       8.7829      0.00000
    487       8.8076      0.00000
    488       8.8259      0.00000
    489       8.9116      0.00000
    490       8.9239      0.00000
    491       8.9748      0.00000
    492       8.9825      0.00000
    493       9.0272      0.00000
    494       9.0510      0.00000
    495       9.1153      0.00000
    496       9.1275      0.00000
    497       9.1535      0.00000
    498       9.1819      0.00000
    499       9.1984      0.00000
    500       9.2264      0.00000
    501       9.2761      0.00000
    502       9.2970      0.00000
    503       9.3494      0.00000
    504       9.3580      0.00000
    505       9.3668      0.00000
    506       9.4052      0.00000
    507       9.4461      0.00000
    508       9.4610      0.00000
    509       9.4747      0.00000
    510       9.5284      0.00000
    511       9.5931      0.00000
    512       9.6125      0.00000
    513       9.6427      0.00000
    514       9.6870      0.00000
    515       9.7025      0.00000
    516       9.7839      0.00000
    517       9.8131      0.00000
    518       9.8264      0.00000
    519       9.8660      0.00000
    520       9.9056      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
-79.959  16.036 -16.293  -0.004   0.032  -0.001  -0.003   0.030
 16.036   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.012  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.229   0.034  -0.030 -63.846   0.029
  0.032  -0.010   0.012   0.034 -73.137  -0.010   0.029 -63.767
 -0.001   0.005  -0.005  -0.030  -0.010 -73.162  -0.026  -0.009
 -0.003  -0.003   0.001 -63.846   0.029  -0.026 -55.720   0.025
  0.030  -0.011   0.002   0.029 -63.767  -0.009   0.025 -55.652
 -0.001   0.005  -0.002  -0.026  -0.009 -63.788  -0.022  -0.008
  0.009   0.007  -0.013   8.611   0.016  -0.011   5.038   0.011
  0.048   0.012  -0.053   0.016   8.642  -0.001   0.011   5.063
 -0.020  -0.011   0.027  -0.011  -0.001   8.637  -0.006   0.004
 -0.034   0.004  -0.027  -0.006   0.000  -0.004  -0.004   0.002
  0.038  -0.006   0.025   0.036   0.001   0.000   0.030  -0.000
  0.036  -0.004  -0.002   0.001   0.042   0.002   0.001   0.036
 -0.014  -0.001  -0.025   0.000  -0.007   0.035   0.002  -0.005
  0.037  -0.004   0.018  -0.004  -0.001  -0.005  -0.005  -0.002
  0.015  -0.009   0.045   0.009   0.007  -0.013   0.009   0.005
 -0.025   0.009  -0.031  -0.033  -0.006   0.007  -0.032  -0.005
 -0.033   0.003   0.011   0.000  -0.030  -0.005   0.001  -0.031
 -0.005  -0.007   0.048   0.007   0.011  -0.042   0.005   0.010
 -0.024   0.007  -0.028  -0.006  -0.004   0.011  -0.003  -0.003
 -0.003   0.020  -0.013  -0.014  -0.013   0.028  -0.014  -0.013
  0.015  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.017   0.022  -0.012  -0.013  -0.017   0.047  -0.013  -0.017
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.008
 -0.009  -0.002   0.024   0.002  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.019  -0.002  -0.002   0.001  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.001   0.002  -0.003   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.002   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.010   0.006  -0.009   0.009
 -0.007  -0.009  -0.001  -0.002   0.001   0.004   0.001   0.003
  0.000   0.001  -0.000  -0.016  -0.017  -0.010  -0.014  -0.016
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.026
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.920  16.014 -16.304  -0.011   0.023   0.011  -0.010   0.019
 16.014   3.750  -6.494   0.002  -0.005  -0.002   0.002  -0.004
-16.304  -6.494  15.872  -0.018  -0.020   0.027  -0.010  -0.012
 -0.011   0.002  -0.018 -73.168   0.008  -0.006 -63.801   0.011
  0.023  -0.005  -0.020   0.008 -73.103   0.006   0.011 -63.744
  0.011  -0.002   0.027  -0.006   0.006 -73.148  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.019  -0.004  -0.012   0.011 -63.744  -0.001   0.013 -55.632
  0.010  -0.003   0.015  -0.011  -0.001 -63.777  -0.014  -0.006
 -0.014  -0.002   0.024   8.625  -0.040   0.052   5.063  -0.045
  0.011   0.000   0.029  -0.040   8.625   0.064  -0.045   5.057
  0.018   0.003  -0.038   0.052   0.064   8.567   0.059   0.071
 -0.010  -0.029   0.034  -0.004   0.008  -0.014  -0.005   0.007
  0.011   0.022  -0.028   0.034  -0.005   0.008   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.044   0.002  -0.001   0.041
  0.002  -0.034   0.039   0.008  -0.001   0.022   0.007  -0.003
  0.012   0.016  -0.020  -0.011  -0.006  -0.000  -0.012  -0.005
 -0.037   0.014   0.066  -0.001  -0.005   0.006  -0.002  -0.003
  0.025  -0.010  -0.046  -0.024   0.006  -0.005  -0.021   0.006
 -0.035   0.006   0.018  -0.000  -0.028  -0.001  -0.001  -0.024
 -0.052   0.017   0.074  -0.005  -0.004  -0.019  -0.003  -0.004
  0.016  -0.007  -0.035  -0.000   0.003  -0.002  -0.001   0.002
  0.079   0.038  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.058  -0.029   0.012  -0.008  -0.019   0.004  -0.009  -0.018
  0.031   0.003   0.002   0.008  -0.008  -0.012   0.007  -0.011
  0.098   0.043  -0.018   0.004   0.028  -0.010   0.003   0.028
 -0.043  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.023  -0.015  -0.017
  0.000  -0.000  -0.003   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.019   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.010
  0.001   0.000  -0.002   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.019   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.033   0.043  -0.048   0.038   0.047
  0.001  -0.001  -0.000  -0.024  -0.025   0.003  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.003  -0.029   0.025  -0.000
  0.001   0.003   0.001   0.003   0.023  -0.019   0.002   0.031
  0.005   0.001   0.004   0.002  -0.024   0.027   0.006  -0.026
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.194  -0.001  -0.012  -0.189   0.053   0.013   0.202  -0.056  -0.001  -0.006   0.003   0.146  -0.107   0.003   0.162
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.012   0.001   2.233   0.163  -0.223  -0.267  -0.174   0.238   0.009   0.004  -0.006  -0.003  -0.019   0.004   0.050
  0.001  -0.189   0.002   0.163   2.280  -0.263  -0.174  -0.315   0.280   0.004   0.010  -0.007   0.044  -0.019   0.026   0.016
  0.001   0.053  -0.002  -0.223  -0.263   2.504   0.238   0.280  -0.556  -0.006  -0.007   0.016  -0.113   0.046  -0.029  -0.098
  0.000   0.013  -0.001  -0.267  -0.174   0.238   0.309   0.186  -0.254  -0.008  -0.005   0.007   0.003   0.020  -0.004  -0.055
 -0.001   0.202  -0.002  -0.174  -0.315   0.280   0.186   0.356  -0.299  -0.005  -0.010   0.008  -0.048   0.020  -0.029  -0.017
 -0.001  -0.056   0.002   0.238   0.280  -0.556  -0.254  -0.299   0.618   0.007   0.008  -0.016   0.123  -0.050   0.031   0.106
  0.000  -0.001   0.000   0.009   0.004  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.146  -0.000  -0.003   0.044  -0.113   0.003  -0.048   0.123  -0.000   0.002  -0.004   1.975   0.018   0.002  -0.022
 -0.000  -0.107   0.000  -0.019  -0.019   0.046   0.020   0.020  -0.050   0.000  -0.000   0.002   0.018   1.989  -0.001   0.022
 -0.000   0.003  -0.000   0.004   0.026  -0.029  -0.004  -0.029   0.031  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.162  -0.000   0.050   0.016  -0.098  -0.055  -0.017   0.106   0.002   0.000  -0.002  -0.022   0.022  -0.003   1.972
 -0.000  -0.089   0.000  -0.100  -0.027   0.030   0.109   0.029  -0.032  -0.004  -0.001   0.001   0.012  -0.014  -0.003   0.019
  0.000  -0.010  -0.000  -0.018  -0.016   0.030   0.020   0.017  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.002  -0.001
 -0.000   0.004   0.000   0.013   0.014  -0.015  -0.014  -0.015   0.016   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.001
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.020   0.031   0.016   0.022  -0.034  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.015  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.001   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.010   0.014   0.000   0.000  -0.000  -0.002   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.006   0.003   0.000  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.004   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -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   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.773  -0.001  -0.164  -0.336   0.294   0.179   0.366  -0.321  -0.005  -0.010   0.009  -0.131   0.109  -0.015  -0.144
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.164   0.000   0.046   0.061  -0.060  -0.050  -0.070   0.069   0.001   0.002  -0.002   0.052  -0.060   0.015   0.024
 -0.000  -0.336   0.001   0.061   0.136  -0.111  -0.070  -0.149   0.125   0.002   0.004  -0.003   0.034  -0.047  -0.043   0.067
  0.001   0.294  -0.001  -0.060  -0.111   0.124   0.069   0.125  -0.140  -0.002  -0.003   0.003  -0.065   0.030  -0.030  -0.090
  0.000   0.179  -0.000  -0.050  -0.070   0.069   0.054   0.080  -0.080  -0.001  -0.002   0.002  -0.057   0.066  -0.016  -0.026
  0.000   0.366  -0.001  -0.070  -0.149   0.125   0.080   0.164  -0.140  -0.002  -0.005   0.004  -0.037   0.051   0.047  -0.073
 -0.001  -0.321   0.001   0.069   0.125  -0.140  -0.080  -0.140   0.157   0.002   0.004  -0.005   0.071  -0.032   0.033   0.098
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.052   0.034  -0.065  -0.057  -0.037   0.071   0.002   0.001  -0.002   0.015  -0.016   0.000   0.020
  0.000   0.109  -0.001  -0.060  -0.047   0.030   0.066   0.051  -0.032  -0.002  -0.002   0.001  -0.016   0.008  -0.001  -0.018
 -0.000  -0.015   0.000   0.015  -0.043  -0.030  -0.016   0.047   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.007   0.001
 -0.001  -0.144   0.001   0.024   0.067  -0.090  -0.026  -0.073   0.098   0.001   0.003  -0.003   0.020  -0.018   0.001   0.017
  0.000   0.077  -0.001  -0.002  -0.022   0.061   0.003   0.024  -0.066   0.000  -0.001   0.002  -0.010   0.009   0.000  -0.011
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.006   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.007
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.000  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   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      0.0041: real time      0.0041
    FORNL :  cpu time      0.2449: real time      0.2454
    STRESS:  cpu time      2.5348: real time      2.5418
    FORCOR:  cpu time      0.3788: real time      0.3797
    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  1028.48242  1028.48242  1028.48242
  Ewald    1625.08282  1818.75941 -9158.35757  -208.43243  -800.61572 -1764.14427
  Hartree 24394.70785 24569.04687 15088.67728  -195.87677  -771.28829 -1631.12352
  E(xc)   -4579.21082 -4579.76963 -4579.52886     0.44769     0.00791     0.26189
  Local  -41447.25601-41806.93331-21346.90123   391.84939  1574.43263  3391.28132
  n-local   431.16737   436.89859   423.05315    -3.37100    -0.74150    -3.14618
  augment  3756.91997  3755.30124  3756.00994     2.65562    -0.56544     1.36980
  Kinetic 14790.06263 14778.13492 14787.92536    12.65806    -1.12606     5.62209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04377    -0.07950    -0.63951    -0.06944     0.10353     0.12113
  in kB      -0.03151    -0.05723    -0.46036    -0.04999     0.07453     0.08720
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.65
      direct lattice vectors                 reciprocal lattice vectors
    13.869912388  0.045264167  0.075154880     0.071967044  0.041308852 -0.000617517
    -6.897125026 12.015967554  0.000194275    -0.000269389  0.083067972 -0.000314054
     0.085292660  0.050673251 13.330028864    -0.000405747 -0.000234111  0.075022078

  length of vectors
    13.870189860 13.854739620 13.330398049     0.082982275  0.083069002  0.075023541


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.193E+03 -.190E+03 0.247E+03   -.196E+03 0.192E+03 -.238E+03   0.363E+01 -.185E+01 -.853E+01
   0.179E+02 -.176E+03 -.320E+03   -.745E+01 0.177E+03 0.319E+03   -.105E+02 -.985E+00 0.566E+00
   -.371E+02 -.341E+03 -.359E+03   0.418E+02 0.349E+03 0.361E+03   -.466E+01 -.821E+01 -.198E+01
   -.245E+03 0.233E+02 -.313E+03   0.239E+03 -.323E+02 0.315E+03   0.604E+01 0.896E+01 -.236E+01
   -.373E+03 0.119E+03 -.429E+03   0.362E+03 -.119E+03 0.428E+03   0.113E+02 0.595E+00 0.143E+01
   0.273E+03 -.172E+02 0.234E+03   -.282E+03 0.175E+02 -.237E+03   0.897E+01 -.368E+00 0.281E+01
   0.353E+03 -.285E+03 0.357E+03   -.362E+03 0.286E+03 -.358E+03   0.911E+01 -.485E+00 0.113E+01
   0.194E+03 0.242E+03 0.264E+03   -.187E+03 -.232E+03 -.260E+03   -.627E+01 -.968E+01 -.336E+01
   -.119E+03 0.555E+03 0.378E+03   0.121E+03 -.549E+03 -.376E+03   -.277E+01 -.588E+01 -.221E+01
   -.179E+03 -.195E+03 -.151E+03   0.173E+03 0.203E+03 0.152E+03   0.582E+01 -.813E+01 -.132E+01
   0.253E+03 0.732E+02 -.237E+03   -.249E+03 -.732E+02 0.240E+03   -.378E+01 0.479E-01 -.261E+01
   -.899E+02 -.289E+03 0.182E+03   0.945E+02 0.285E+03 -.185E+03   -.455E+01 0.396E+01 0.353E+01
   0.358E+03 0.343E+02 -.314E+03   -.357E+03 -.401E+02 0.317E+03   -.113E+01 0.576E+01 -.299E+01
   0.693E+02 -.171E+03 0.200E+03   -.808E+02 0.172E+03 -.205E+03   0.115E+02 -.841E+00 0.407E+01
   -.450E+03 -.270E+03 0.320E+03   0.461E+03 0.268E+03 -.327E+03   -.115E+02 0.206E+01 0.663E+01
   0.144E+03 -.123E+03 0.236E+03   -.154E+03 0.127E+03 -.240E+03   0.105E+02 -.438E+01 0.449E+01
   0.414E+03 -.523E+02 0.342E+03   -.414E+03 0.573E+02 -.344E+03   0.651E+00 -.493E+01 0.204E+01
   0.191E+03 -.836E+02 -.957E+02   -.195E+03 0.781E+02 0.996E+02   0.387E+01 0.543E+01 -.393E+01
   -.954E+02 0.221E+03 -.138E+03   0.947E+02 -.217E+03 0.138E+03   0.644E+00 -.345E+01 -.565E-01
   0.462E+00 -.191E+03 -.255E+03   0.175E+01 0.201E+03 0.261E+03   -.223E+01 -.993E+01 -.588E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.330E+00 0.377E+00
   -.222E+03 0.283E+02 0.134E+03   0.221E+03 -.236E+02 -.134E+03   0.101E+01 -.471E+01 0.771E+00
   -.273E+02 -.300E+03 -.333E+03   0.282E+02 0.311E+03 0.339E+03   -.850E+00 -.107E+02 -.576E+01
   -.103E+02 0.124E+03 0.849E+02   0.936E+01 -.118E+03 -.813E+02   0.104E+01 -.654E+01 -.372E+01
   -.101E+03 -.893E+01 -.744E+02   0.991E+02 0.123E+02 0.713E+02   0.172E+01 -.353E+01 0.324E+01
   -.162E+02 -.726E+02 0.735E+02   0.147E+02 0.740E+02 -.722E+02   0.146E+01 -.152E+01 -.141E+01
   0.624E+02 0.221E+03 0.114E+03   -.661E+02 -.220E+03 -.113E+03   0.394E+01 -.908E+00 -.149E+01
   -.339E+02 0.877E+02 0.962E+02   0.356E+02 -.824E+02 -.937E+02   -.182E+01 -.550E+01 -.261E+01
   -.104E+03 0.378E+02 -.110E+03   0.990E+02 -.353E+02 0.107E+03   0.541E+01 -.263E+01 0.322E+01
   -.172E+03 0.500E+02 -.141E+03   0.167E+03 -.459E+02 0.138E+03   0.548E+01 -.428E+01 0.361E+01
   0.899E+02 -.168E+01 0.987E+02   -.897E+02 0.131E+01 -.984E+02   -.217E+00 0.357E+00 -.361E+00
   -.150E+03 -.100E+02 0.456E+02   0.150E+03 0.684E+01 -.433E+02   0.616E-01 0.338E+01 -.240E+01
   0.111E+03 0.974E+02 -.988E+02   -.111E+03 -.995E+02 0.966E+02   0.367E+00 0.218E+01 0.235E+01
   0.561E+02 -.700E+02 -.853E+02   -.566E+02 0.708E+02 0.853E+02   0.456E+00 -.896E+00 0.926E-01
   0.187E+02 0.988E+02 -.581E+02   -.147E+02 -.981E+02 0.567E+02   -.430E+01 -.711E+00 0.150E+01
   -.177E+03 -.164E+03 0.122E+03   0.177E+03 0.159E+03 -.119E+03   0.241E+00 0.521E+01 -.335E+01
   0.142E+03 0.113E+03 -.100E+03   -.139E+03 -.115E+03 0.983E+02   -.257E+01 0.185E+01 0.187E+01
   -.151E+03 0.135E+03 -.299E+03   0.168E+03 -.118E+03 0.326E+03   -.168E+02 -.171E+02 -.268E+02
   0.922E+01 0.204E+03 -.374E+03   -.110E+01 -.200E+03 0.405E+03   -.814E+01 -.470E+01 -.310E+02
   0.111E+03 -.198E+03 -.286E+03   -.121E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.918E+01
   -.143E+03 0.246E+01 0.308E+03   0.141E+03 0.246E+02 -.333E+03   0.209E+01 -.272E+02 0.248E+02
   0.206E+03 -.217E+03 0.347E+03   -.215E+03 0.236E+03 -.362E+03   0.903E+01 -.187E+02 0.156E+02
   0.965E+02 -.189E+03 -.427E+03   -.109E+03 0.205E+03 0.441E+03   0.130E+02 -.156E+02 -.133E+02
   -.170E+03 -.116E+02 0.295E+03   0.167E+03 0.382E+02 -.319E+03   0.306E+01 -.266E+02 0.234E+02
   -.853E+02 -.203E+03 -.192E+03   0.619E+02 0.219E+03 0.206E+03   0.235E+02 -.158E+02 -.136E+02
   0.143E+03 -.136E+03 0.181E+03   -.168E+03 0.127E+03 -.189E+03   0.250E+02 0.955E+01 0.807E+01
   -.120E+03 -.474E+02 0.505E+03   0.118E+03 0.626E+02 -.521E+03   0.288E+01 -.152E+02 0.165E+02
   0.206E+02 0.158E+03 -.370E+03   -.120E+02 -.148E+03 0.398E+03   -.863E+01 -.105E+02 -.288E+02
   0.229E+02 0.108E+03 0.406E+03   -.248E+02 -.872E+02 -.432E+03   0.191E+01 -.212E+02 0.259E+02
   0.444E+02 0.123E+03 -.315E+03   -.646E+02 -.108E+03 0.340E+03   0.204E+02 -.155E+02 -.253E+02
   -.151E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.140E+01 0.293E+02
   -.554E+01 0.784E+02 -.372E+03   -.139E+02 -.610E+02 0.397E+03   0.195E+02 -.174E+02 -.257E+02
   0.739E+02 0.167E+03 0.327E+03   -.542E+02 -.173E+03 -.354E+03   -.198E+02 0.534E+01 0.274E+02
   0.191E+03 0.434E+02 -.269E+03   -.190E+03 -.651E+02 0.289E+03   -.839E+00 0.217E+02 -.201E+02
   -.161E+03 -.748E+02 0.409E+03   0.147E+03 0.733E+02 -.438E+03   0.142E+02 0.153E+01 0.298E+02
   -.248E+03 -.400E+03 0.120E+03   0.257E+03 0.419E+03 -.127E+03   -.903E+01 -.192E+02 0.675E+01
   0.622E+02 -.392E+03 0.460E+02   -.486E+02 0.411E+03 -.688E+02   -.136E+02 -.187E+02 0.229E+02
   0.342E+03 0.283E+02 -.945E+02   -.369E+03 -.820E+01 0.973E+02   0.271E+02 -.201E+02 -.282E+01
   -.218E+03 0.287E+03 0.160E+01   0.239E+03 -.320E+03 -.613E+01   -.207E+02 0.325E+02 0.456E+01
   -.121E+03 -.496E+03 0.814E+01   0.124E+03 0.521E+03 -.108E+02   -.331E+01 -.253E+02 0.268E+01
   0.487E+03 -.131E+03 -.998E+02   -.511E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.582E+01
   -.196E+03 0.242E+03 0.126E+02   0.217E+03 -.273E+03 -.171E+02   -.205E+02 0.312E+02 0.452E+01
   0.471E+03 -.184E+03 0.146E+02   -.495E+03 0.194E+03 -.118E+02   0.241E+02 -.104E+02 -.287E+01
   -.158E+03 0.383E+03 -.213E+02   0.157E+03 -.418E+03 0.152E+02   0.819E+00 0.353E+02 0.609E+01
   0.210E+03 -.402E+03 -.208E+02   -.220E+03 0.420E+03 0.212E+02   0.104E+02 -.187E+02 -.426E+00
   -.440E+03 0.653E+02 -.154E+03   0.464E+03 -.717E+02 0.164E+03   -.239E+02 0.640E+01 -.104E+02
   0.299E+03 -.248E+03 0.383E+02   -.297E+03 0.279E+03 -.283E+02   -.257E+01 -.316E+02 -.100E+02
   0.199E+03 -.380E+03 -.230E+02   -.211E+03 0.399E+03 0.240E+02   0.116E+02 -.191E+02 -.965E+00
   -.338E+03 -.130E+03 -.665E+02   0.370E+03 0.138E+03 0.845E+02   -.328E+02 -.775E+01 -.181E+02
   -.430E+03 0.105E+03 -.215E+03   0.460E+03 -.919E+02 0.223E+03   -.302E+02 -.129E+02 -.728E+01
   0.192E+03 0.399E+03 0.176E+03   -.221E+03 -.418E+03 -.185E+03   0.285E+02 0.192E+02 0.858E+01
   0.210E+03 0.292E+03 0.113E+03   -.243E+03 -.303E+03 -.117E+03   0.325E+02 0.112E+02 0.448E+01
   0.410E+02 0.423E+03 0.192E+03   -.649E+02 -.443E+03 -.198E+03   0.240E+02 0.201E+02 0.632E+01
   -.574E+02 -.941E+02 -.352E+03   0.360E+02 0.978E+02 0.379E+03   0.214E+02 -.360E+01 -.269E+02
   -.103E+03 -.115E+03 -.494E+03   0.114E+03 0.119E+03 0.520E+03   -.111E+02 -.405E+01 -.263E+02
   0.198E+03 0.594E+02 -.351E+03   -.197E+03 -.824E+02 0.379E+03   -.992E+00 0.231E+02 -.277E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.136E+02 0.197E+02 0.164E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.118E+03 -.326E+03   -.199E+02 0.124E+02 0.263E+02
   0.248E+03 0.854E+02 -.369E+03   -.248E+03 -.109E+03 0.396E+03   -.742E+00 0.239E+02 -.274E+02
   0.587E+02 0.144E+03 0.282E+03   -.370E+02 -.154E+03 -.300E+03   -.218E+02 0.106E+02 0.186E+02
   0.117E+03 0.223E+02 -.307E+03   -.115E+03 -.445E+02 0.333E+03   -.191E+01 0.222E+02 -.260E+02
   -.120E+03 -.469E+01 0.296E+03   0.114E+03 0.279E+02 -.318E+03   0.544E+01 -.233E+02 0.226E+02
   -.244E+03 -.234E+03 0.407E+03   0.264E+03 0.221E+03 -.435E+03   -.203E+02 0.136E+02 0.279E+02
   -.115E+03 -.109E+03 -.539E+03   0.124E+03 0.106E+03 0.564E+03   -.944E+01 0.302E+01 -.244E+02
   0.170E+03 0.424E+03 0.363E+03   -.160E+03 -.442E+03 -.383E+03   -.100E+02 0.185E+02 0.207E+02
   0.125E+03 0.682E+02 0.489E+03   -.129E+03 -.773E+02 -.515E+03   0.358E+01 0.913E+01 0.259E+02
   -.245E+03 -.417E+02 -.348E+03   0.251E+03 0.224E+02 0.372E+03   -.606E+01 0.193E+02 -.242E+02
   0.247E+03 -.239E+02 0.565E+03   -.252E+03 0.169E+02 -.590E+03   0.519E+01 0.708E+01 0.256E+02
   0.485E+02 -.874E+02 0.365E+03   -.632E+02 0.728E+02 -.392E+03   0.147E+02 0.146E+02 0.277E+02
   -.941E+02 0.122E+03 -.246E+03   0.114E+03 -.106E+03 0.262E+03   -.195E+02 -.154E+02 -.160E+02
   -.363E+03 0.825E+01 -.381E+03   0.373E+03 -.273E+02 0.404E+03   -.979E+01 0.191E+02 -.231E+02
   0.122E+02 -.344E+02 0.800E+02   -.687E+01 0.251E+02 -.569E+02   -.531E+01 0.940E+01 -.232E+02
   0.312E+02 -.149E+02 -.601E+01   -.257E+02 0.634E+01 0.293E+01   -.558E+01 0.863E+01 0.310E+01
   0.192E+03 0.236E+03 0.248E+02   -.207E+03 -.245E+03 0.118E+01   0.148E+02 0.984E+01 -.260E+02
   -.238E+03 -.727E+02 -.871E+02   0.246E+03 0.769E+02 0.601E+02   -.830E+01 -.421E+01 0.271E+02
   0.246E+03 0.291E+03 0.433E+02   -.254E+03 -.295E+03 -.175E+02   0.786E+01 0.445E+01 -.259E+02
   0.146E+03 0.171E+03 0.835E+02   -.158E+03 -.180E+03 -.596E+02   0.121E+02 0.922E+01 -.240E+02
   -.252E+03 -.249E+02 0.694E+02   0.274E+03 0.274E+02 -.495E+02   -.217E+02 -.245E+01 -.199E+02
   -.385E+03 -.616E+02 -.863E+02   0.394E+03 0.646E+02 0.587E+02   -.891E+01 -.298E+01 0.277E+02
   0.897E+02 -.171E+03 -.273E+02   -.854E+02 0.164E+03 0.284E+02   -.434E+01 0.719E+01 -.119E+01
   0.135E+03 0.479E+02 -.729E+02   -.127E+03 -.488E+02 0.464E+02   -.832E+01 0.924E+00 0.266E+02
   -.206E+03 0.262E+03 -.422E+02   0.221E+03 -.274E+03 0.437E+02   -.149E+02 0.122E+02 -.141E+01
   0.323E+03 0.431E+02 -.698E+02   -.323E+03 -.441E+02 0.443E+02   0.163E+00 0.971E+00 0.255E+02
   0.906E+02 0.209E+02 -.292E+02   -.883E+02 -.209E+02 0.400E+01   -.230E+01 0.537E-01 0.252E+02
   -.144E+03 0.250E+03 -.380E+02   0.152E+03 -.273E+03 0.171E+02   -.873E+01 0.231E+02 0.210E+02
   -.291E+03 0.397E+03 -.423E+02   0.303E+03 -.412E+03 0.432E+02   -.121E+02 0.156E+02 -.847E+00
   -.135E+03 -.119E+03 0.184E+02   0.134E+03 0.116E+03 0.841E+01   0.936E+00 0.321E+01 -.269E+02
   -.565E+02 -.126E+03 -.755E+02   0.564E+02 0.130E+03 0.533E+02   0.912E-01 -.327E+01 0.223E+02
   -.176E+03 -.268E+03 0.238E+02   0.176E+03 0.267E+03 0.505E+01   -.603E-01 0.133E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.497E+01 0.189E+02 0.803E+01   0.134E-11 -.171E-12 -.361E-12   0.490E+01 -.189E+02 -.772E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18265      3.86897      3.56177         0.074487     -0.062753      0.056151
     -1.50102     10.52584     10.48188         0.005629     -0.009882      0.003430
      5.39231      6.67551      6.09257        -0.007574      0.019311     -0.003920
      1.76268      5.49071     10.40570        -0.001233      0.017243      0.034609
      8.54817      1.56633      6.11059         0.012744      0.004076     -0.014576
     -1.41885     10.74948      7.31232         0.007639     -0.035933     -0.010968
      5.39037      6.66045      2.90275        -0.008837     -0.013540      0.003457
      1.54986      5.49768      7.29075        -0.010770      0.008178      0.001899
      8.49462      1.41348      2.99767        -0.009338     -0.007771     -0.012109
     -1.41380      2.69450      1.56576        -0.043714     -0.037547     -0.036906
     -1.41451      5.43094     10.49579         0.000133     -0.016593     -0.004005
      3.00641      8.22873      7.18133        -0.006745      0.000765     -0.005293
      5.41015      1.55847      6.23496         0.011973      0.006818     -0.024816
     10.86635      0.21688     11.77716        -0.024322      0.022040      0.021156
     10.02767      4.19876      2.79968         0.005095     -0.032995      0.016410
     -2.89646      8.12266      7.15176        -0.017222      0.034813      0.037726
      4.07545      3.94527      2.80951        -0.009226      0.015538     -0.012794
      5.29043      9.42341      1.65902         0.009143     -0.028356     -0.036186
     -3.67128     11.94577      1.52619        -0.058652     -0.002650     -0.019527
      1.49332     10.83155     10.66020        -0.024526      0.023496     -0.028989
      8.51880      9.31933     11.84236        -0.009355     -0.007677     -0.012391
      1.72233      2.77616     11.74340        -0.021440      0.000469     -0.005859
      8.42667      6.73156      6.24690         0.008918     -0.000024      0.021126
     -1.50181      5.34717      7.31651         0.004545     -0.029330      0.000367
      8.47013      9.34215      1.61019         0.024089      0.026243      0.000818
     -3.76569     12.02865     11.71482        -0.016333      0.020017     -0.015475
      5.46941      1.19913      3.00417         0.009084      0.016429      0.003551
      5.39297      9.47130     11.78037         0.014472      0.010661      0.032665
      3.13274      8.19416     10.42577        -0.011602      0.000822     -0.001612
     10.12791      4.12715      6.04668         0.021202     -0.024809      0.017564
     -1.28304      2.65696     11.68188         0.015090     -0.030259     -0.010514
      1.58677     10.91912      7.39012        -0.029669      0.018304     -0.006326
     -3.01421      7.97648     10.40183         0.005670      0.000800     -0.004585
      1.61027      2.57080      1.65273        -0.003955     -0.022578      0.001411
     10.86471      0.14676      1.70246        -0.032560     -0.004970     -0.007955
      8.39228      6.76457      2.97753        -0.001934     -0.020176      0.039783
      3.79901      4.11802      6.03528         0.005554     -0.018864     -0.001895
     11.67967      1.27434      2.30237         0.035936      0.017603      0.009480
     -2.24019      9.16771     11.06128         0.009217      0.004761      0.004421
      0.23390      5.86121     10.67551         0.025494      0.009492      0.008933
     -1.91927      6.65676      6.71828         0.006989     -0.007333     -0.013138
      1.82871      6.98708      6.83743         0.008202      0.016724     -0.016331
      7.07924      1.96832      6.51020        -0.005373      0.003562      0.025457
      4.92555     10.80468     11.26029         0.007090     -0.017882     -0.006534
      7.03006      9.69885      1.90989         0.005275     -0.008761      0.008434
     -4.81715     10.92539     11.56742        -0.009981     -0.003528     -0.010574
      8.79223      2.93335      2.56076         0.001424      0.005495      0.005924
      4.55196      5.32056      6.62475         0.000213      0.003890      0.008689
      5.00682      2.50362      2.35475        -0.008426      0.024222      0.007216
      2.26187      9.24789     11.05061         0.017036     -0.007257      0.013721
      0.17504     10.85412      6.77412         0.008561      0.000046      0.009414
      9.27717      5.19064      6.66931         0.006721     -0.009048      0.000510
      0.11941      2.59159     11.06507        -0.010771      0.008236      0.006964
      2.18623      1.20240      2.05601         0.000146     -0.018931      0.029645
      6.99304      6.72775      2.35023        -0.019409      0.008100     -0.025945
     11.49892      4.06210      2.02396        -0.028892      0.006090     -0.015930
     -2.56795     11.73812     10.78378         0.019067     -0.009647      0.001685
     -1.91423      4.01161     11.35379         0.003422      0.006058      0.008387
     -2.26191      4.16074      6.57094        -0.017048      0.006761     -0.003432
      4.51564      7.94567      6.45672         0.001863     -0.010493      0.008627
      4.85258      0.16444      7.05077        -0.013191     -0.004287      0.018931
      4.60111      8.31088     11.03013         0.003230      0.008404      0.002217
      4.74545      8.04238      2.47164         0.013248      0.007033     -0.005679
     -2.16816     12.03075      2.39532        -0.002153     -0.017341      0.004370
     -4.49533      7.97023      6.67485         0.016809     -0.007947      0.002005
      2.36830      4.25807     11.19408        -0.015363     -0.001139      0.010310
      2.46069      3.68864      2.23163         0.022024      0.041259     -0.017099
      9.28394      0.10229     11.25213         0.002432     -0.008176      0.002207
      8.97244      8.19471      2.57672        -0.011031      0.003656     -0.020079
      9.09254      0.28149      6.98965         0.009047     -0.019828      0.012146
      2.30207      4.33189      6.40171         0.000549     -0.005369      0.008542
     -4.48656      8.16617     10.75930         0.001788      0.000967     -0.005989
      9.37462      0.32600      2.15156         0.012839      0.002660     -0.011807
      0.20549      2.68448      2.21337         0.002075      0.031174      0.003228
     -0.13296     10.73381     11.22027        -0.014680     -0.000328      0.003857
     -2.49283      6.69966     11.02953        -0.019070      0.022480      0.009064
     -0.02349      5.04796      7.01004         0.002255      0.004102     -0.001145
      2.43603      9.83714      6.76180         0.014093     -0.020196     -0.003128
      4.30147      2.84961      6.68206         0.008207     -0.001360      0.007511
      6.83838      9.20266     11.42062         0.004419     -0.002923     -0.010055
      4.43353     10.81988      2.24062        -0.019499      0.013515      0.009553
      2.59199      1.34025     11.25184        -0.010270     -0.008272     -0.018191
      9.28354      5.73883      2.33030        -0.000394      0.039013     -0.014879
      6.81123      6.61170      6.78175         0.016715     -0.001260      0.018384
      6.96472      0.96278      2.62568        -0.012391      0.000805     -0.008183
     -2.06189      9.50609      6.58049         0.007688      0.013601      0.001288
      2.70711      6.79084     10.85934        -0.002036      0.012477      0.017900
      4.74389      5.39135      2.20043         0.006205     -0.009562      0.012417
     11.73175      1.59544     11.15807         0.001100      0.001482     -0.001841
     -4.46315     10.43069      1.85501        -0.008827      0.016158     -0.015356
      9.66824      2.72410      6.49973         0.005511      0.012979     -0.005340
     -1.17395      2.46902     13.18521         0.009807     -0.006035     -0.046231
     -1.33788     10.43677      8.90147        -0.002685      0.002604      0.015142
     -1.78698      5.17082      8.78153         0.012970      0.013087      0.010244
      3.25486      8.29211      8.93487        -0.018652     -0.005268      0.014577
      5.29049      1.22718      4.50117         0.023868     -0.002543      0.001293
      5.13713      9.29090     13.26015         0.009320      0.009667     -0.040279
     -3.25229     12.06825     13.14939        -0.029614      0.041826     -0.010753
     10.27125      4.21182      4.56023         0.012132      0.007673     -0.014632
      5.48869      6.50615      4.49199        -0.003289      0.000017     -0.019635
     -2.78210      8.00302      8.91921         0.021401     -0.007374     -0.011682
      1.97094      5.25147      8.81155        -0.005950      0.019732      0.012520
      3.89059      4.04296      4.53944        -0.013576      0.002587     -0.001576
     10.90533      0.15005      0.19577         0.017031     -0.016164     -0.014216
      8.63886      8.82151      0.19191        -0.008914     -0.001428      0.020329
      8.77986      1.16136      4.56372        -0.010681     -0.007372      0.011515
      1.52897     10.81386      8.88558         0.010537      0.000582     -0.000846
      1.61037      2.67349      0.13734        -0.003721     -0.045693     -0.002961
      8.39905      6.71757      4.46565         0.015472      0.002851     -0.009013
 -----------------------------------------------------------------------------------
    total drift:                               -0.065307     -0.018652      0.310613


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41126443 eV

  energy  without entropy=    -1006.41126443  energy(sigma->0) =    -1006.41126443
 
 d Force = 0.2045182E-02[ 0.134E-02, 0.275E-02]  d Energy = 0.2135822E-02-0.906E-04
 d Force = 0.1036618E+01[ 0.103E+01, 0.104E+01]  d Ewald  = 0.2692899E+01-0.166E+01


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


    POTLOK:  cpu time      2.2104: real time      2.2162


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


 stress matrix after NEB project (eV)
     -0.04377     -0.06970      0.12113
     -0.06944     -0.07950      0.10482
      0.12176      0.10353     -0.63951
  FORCES: max atom, RMS     0.112424    0.029220
  FORCE total and by dimension    0.305069    0.074487
  Stress total and by dimension    0.691440    0.639509
 Conjugate gradient step on ions:
 trial-energy change:   -0.002136  1 .order   -0.002155   -0.002894   -0.001416
  (g-gl).g = 0.102E-01      g.g   = 0.968E-02  gl.gl    = 0.112E-01
 g(Force)  = 0.923E-02   g(Stress)= 0.455E-03 ortho     = 0.466E-03
 gamma     =   0.91040
 trial     =   0.28633
 opt step  =   0.61630  (harmonic =   0.56080) maximal distance =0.00848290
 next E    = -1006.412051   (d E  =  -0.00292)


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


    WAVPRE:  cpu time      0.0185: real time      0.0187
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      43014.29 KBytes
  max/ min on nodes  :       1482.73        917.23

    ORTHCH:  cpu time      0.1728: real time      0.1735
    POTLOK:  cpu time      2.3456: real time      2.3516
    EDDIAG:  cpu time      0.4923: real time      0.4935
     LOOP+:  cpu time    313.9760: real time    314.8445


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7392: real time      2.7468
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7465: real time      2.7541

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) : 0.8054824E-02  (-0.2541242E+00)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724521 magnetization       0.0293562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64052.61090773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44160675
  PAW double counting   =     84722.84848467   -92156.34891727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.34284322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40320956 eV

  energy without entropy =    -1006.40320956  energy(sigma->0) =    -1006.40320956


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




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


    TRIAL :  cpu time      3.1824: real time      3.1909
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1838: real time      3.1924

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.7623898E-02  (-0.7623897E-02)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724521 magnetization       0.0293562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64052.61090773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44160675
  PAW double counting   =     84722.84848467   -92156.34891727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.35046711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41083346 eV

  energy without entropy =    -1006.41083346  energy(sigma->0) =    -1006.41083346


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




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


    TRIAL :  cpu time      3.5332: real time      3.5430
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5343: real time      3.5443

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.6684709E-03  (-0.6684711E-03)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724521 magnetization       0.0293562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64052.61090773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44160675
  PAW double counting   =     84722.84848467   -92156.34891727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.35113558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41150193 eV

  energy without entropy =    -1006.41150193  energy(sigma->0) =    -1006.41150193


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




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


    TRIAL :  cpu time      2.9876: real time      2.9957
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9889: real time      2.9973

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.3010998E-04  (-0.3010919E-04)
 number of electron     771.0000138 magnetization       1.0000000
 augmentation part      164.1724521 magnetization       0.0293562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64052.61090773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44160675
  PAW double counting   =     84722.84848467   -92156.34891727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.35116569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41153204 eV

  energy without entropy =    -1006.41153204  energy(sigma->0) =    -1006.41153204


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




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


    TRIAL :  cpu time      3.1854: real time      3.1939
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      3.3243: real time      3.3335

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.5481896E-05  (-0.5483842E-05)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1695328 magnetization       0.0304693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64052.61090773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44160675
  PAW double counting   =     84722.84848467   -92156.34891727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.35117118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41153753 eV

  energy without entropy =    -1006.41153753  energy(sigma->0) =    -1006.41153753


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




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


    POTLOK:  cpu time      0.4144: real time      0.4156
    SETDIJ:  cpu time      1.7851: real time      1.7896
    TRIAL :  cpu time      1.7773: real time      1.7824
    CORREC:  cpu time      3.0217: real time      3.0298
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1379: real time      7.1574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2365316E-03  (-0.1302556E-03)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1723795 magnetization       0.0305786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64047.02194022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14604039
  PAW double counting   =     84728.20685628   -92161.77181089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.57981379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41130099 eV

  energy without entropy =    -1006.41130099  energy(sigma->0) =    -1006.41130099


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4126: real time      0.4138
    SETDIJ:  cpu time      1.8085: real time      1.8132
    TRIAL :  cpu time      1.7293: real time      1.7339
    CORREC:  cpu time      3.5653: real time      3.5750
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6761: real time      7.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226848E-03  (-0.6505455E-03)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1759180 magnetization       0.0315270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64047.63502398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17263796
  PAW double counting   =     84728.63481963   -92162.45718728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.73603725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41142368 eV

  energy without entropy =    -1006.41142368  energy(sigma->0) =    -1006.41142368


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4310
    SETDIJ:  cpu time      1.8687: real time      1.8733
    TRIAL :  cpu time      1.9821: real time      1.9877
    CORREC:  cpu time      3.1248: real time      3.1335
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5444: real time      7.5654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2797785E-03  (-0.3621075E-03)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1775798 magnetization       0.0307884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64050.37715731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35595623
  PAW double counting   =     84723.62987055   -92157.14846228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.48127788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41170346 eV

  energy without entropy =    -1006.41170346  energy(sigma->0) =    -1006.41170346


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




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


    POTLOK:  cpu time      0.4227: real time      0.4237
    SETDIJ:  cpu time      1.8113: real time      1.8160
    TRIAL :  cpu time      1.7117: real time      1.7165
    CORREC:  cpu time      3.0665: real time      3.0748
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1515: real time      7.1709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3543468E-03  (-0.7230129E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1780710 magnetization       0.0304004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64050.33317166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34999290
  PAW double counting   =     84723.89441782   -92157.51027481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.42238929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41205780 eV

  energy without entropy =    -1006.41205780  energy(sigma->0) =    -1006.41205780


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4109: real time      0.4118
    SETDIJ:  cpu time      1.8353: real time      1.8401
    TRIAL :  cpu time      1.7959: real time      1.8011
    CORREC:  cpu time      3.0772: real time      3.0855
    CHARGE:  cpu time      0.1870: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time      7.3075: real time      7.3274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7000274E-04  (-0.4776270E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1789018 magnetization       0.0301772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64050.14863490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.33903215
  PAW double counting   =     84724.01926619   -92157.64338716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.58777133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41212781 eV

  energy without entropy =    -1006.41212781  energy(sigma->0) =    -1006.41212781


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4164
    SETDIJ:  cpu time      1.8256: real time      1.8301
    TRIAL :  cpu time      1.7577: real time      1.7628
    CORREC:  cpu time      3.2113: real time      3.2199
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.3549: real time      7.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3862742E-04  (-0.3082592E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1784216 magnetization       0.0302387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.91631292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32227505
  PAW double counting   =     84724.51840695   -92158.20134322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.74455953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41216643 eV

  energy without entropy =    -1006.41216643  energy(sigma->0) =    -1006.41216643


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4784
    SETDIJ:  cpu time      1.8205: real time      1.8253
    TRIAL :  cpu time      1.8220: real time      1.8272
    CORREC:  cpu time      3.1415: real time      3.1501
    CHARGE:  cpu time      0.1733: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      7.4354: real time      7.4560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482331E-04  (-0.1722999E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1771463 magnetization       0.0304144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.72967725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30981969
  PAW double counting   =     84724.85614753   -92158.53160457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.92623389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41218126 eV

  energy without entropy =    -1006.41218126  energy(sigma->0) =    -1006.41218126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4424
    SETDIJ:  cpu time      1.8573: real time      1.8621
    TRIAL :  cpu time      1.7094: real time      1.7144
    CORREC:  cpu time      3.1248: real time      3.1334
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.2785: real time      7.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5736423E-05  (-0.1120966E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1760335 magnetization       0.0303709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.62197133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30210248
  PAW double counting   =     84725.14865118   -92158.79499813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.05533844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41218699 eV

  energy without entropy =    -1006.41218699  energy(sigma->0) =    -1006.41218699


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4232
    SETDIJ:  cpu time      1.8121: real time      1.8168
    TRIAL :  cpu time      1.8188: real time      1.8238
    CORREC:  cpu time      3.1966: real time      3.2055
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3881: real time      7.4088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042045E-04  (-0.1938531E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1737664 magnetization       0.0303005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.65368872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30322694
  PAW double counting   =     84725.24192661   -92158.87181015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04121933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41219741 eV

  energy without entropy =    -1006.41219741  energy(sigma->0) =    -1006.41219741


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4131: real time      0.4141
    SETDIJ:  cpu time      1.8277: real time      1.8325
    TRIAL :  cpu time      1.7089: real time      1.7139
    CORREC:  cpu time      3.1790: real time      3.1886
    CHARGE:  cpu time      0.1466: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2767: real time      7.2975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1781035E-04  (-0.2644991E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1718667 magnetization       0.0302514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.62194401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30171631
  PAW double counting   =     84725.29721876   -92158.86303528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.13553824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41221522 eV

  energy without entropy =    -1006.41221522  energy(sigma->0) =    -1006.41221522


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4908: real time      0.4919
    SETDIJ:  cpu time      1.9216: real time      1.9261
    TRIAL :  cpu time      1.8640: real time      1.8687
    CORREC:  cpu time      3.1332: real time      3.1409
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.5570: real time      7.5756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2589796E-04  (-0.3851218E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1705528 magnetization       0.0302066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.63716989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30180787
  PAW double counting   =     84725.39897944   -92158.94184479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.14338099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41224112 eV

  energy without entropy =    -1006.41224112  energy(sigma->0) =    -1006.41224112


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4357
    SETDIJ:  cpu time      1.8054: real time      1.8097
    TRIAL :  cpu time      1.7883: real time      1.7928
    CORREC:  cpu time      3.0816: real time      3.0892
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.2534: real time      7.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3640135E-04  (-0.1479813E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1700001 magnetization       0.0301496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.62333469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30062024
  PAW double counting   =     84725.35742711   -92158.90702401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.14933341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41227752 eV

  energy without entropy =    -1006.41227752  energy(sigma->0) =    -1006.41227752


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4152
    SETDIJ:  cpu time      1.8224: real time      1.8267
    TRIAL :  cpu time      1.8336: real time      1.8383
    CORREC:  cpu time      3.2096: real time      3.2174
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.4486: real time      7.4671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652098E-04  (-0.6628184E-05)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1701735 magnetization       0.0301139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.58177112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29883980
  PAW double counting   =     84725.19282303   -92158.73803820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.19351479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41229405 eV

  energy without entropy =    -1006.41229405  energy(sigma->0) =    -1006.41229405


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.8211: real time      1.8254
    TRIAL :  cpu time      1.7350: real time      1.7394
    CORREC:  cpu time      3.1514: real time      3.1591
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.3027: real time      7.3206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7258888E-05  (-0.4089513E-05)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1705506 magnetization       0.0300886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.58856662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29952613
  PAW double counting   =     84725.06952231   -92158.61611199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.18603837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230130 eV

  energy without entropy =    -1006.41230130  energy(sigma->0) =    -1006.41230130


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4763: real time      0.4775
    SETDIJ:  cpu time      1.8550: real time      1.8594
    TRIAL :  cpu time      1.8945: real time      1.8993
    CORREC:  cpu time      3.2093: real time      3.2171
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.5765: real time      7.5954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3608890E-05  (-0.2742252E-05)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1708615 magnetization       0.0300834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.61959985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30162675
  PAW double counting   =     84724.93025160   -92158.47739953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.15655111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230491 eV

  energy without entropy =    -1006.41230491  energy(sigma->0) =    -1006.41230491


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.8157: real time      1.8200
    TRIAL :  cpu time      1.7146: real time      1.7189
    CORREC:  cpu time      3.1095: real time      3.1171
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2227: real time      7.2404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914959E-05  (-0.3281671E-05)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1712305 magnetization       0.0300992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.65079518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30403583
  PAW double counting   =     84724.77952707   -92158.31728615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.13715563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230683 eV

  energy without entropy =    -1006.41230683  energy(sigma->0) =    -1006.41230683


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4168
    SETDIJ:  cpu time      1.8304: real time      1.8347
    TRIAL :  cpu time      1.7545: real time      1.7589
    CORREC:  cpu time      3.1784: real time      3.1862
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3183: real time      7.3366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3308887E-05  (-0.1343314E-05)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713889 magnetization       0.0301134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.70272215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30800668
  PAW double counting   =     84724.57099769   -92158.09038546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.10757414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231014 eV

  energy without entropy =    -1006.41231014  energy(sigma->0) =    -1006.41231014


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4143: real time      0.4152
    SETDIJ:  cpu time      1.8453: real time      1.8497
    TRIAL :  cpu time      1.7797: real time      1.7842
    CORREC:  cpu time      3.1293: real time      3.1401
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.3290: real time      7.3504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2300512E-06  (-0.6956492E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713846 magnetization       0.0301183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.73604142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31026608
  PAW double counting   =     84724.49071418   -92158.00391553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.08270091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231037 eV

  energy without entropy =    -1006.41231037  energy(sigma->0) =    -1006.41231037


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4840
    SETDIJ:  cpu time      1.9118: real time      1.9163
    TRIAL :  cpu time      1.8762: real time      1.8810
    CORREC:  cpu time      3.2305: real time      3.2384
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.6468: real time      7.6678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723238E-06  (-0.3500402E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713747 magnetization       0.0301214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.74711213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31089026
  PAW double counting   =     84724.49266914   -92158.00617352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.07195152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231054 eV

  energy without entropy =    -1006.41231054  energy(sigma->0) =    -1006.41231054


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




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8192: real time      1.8235
    TRIAL :  cpu time      1.7088: real time      1.7131
    CORREC:  cpu time      3.1027: real time      3.1103
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.2738: real time      7.2919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5643233E-07  (-0.2505708E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713752 magnetization       0.0301225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.75309700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31126985
  PAW double counting   =     84724.49128696   -92158.00386199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.06727554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231048 eV

  energy without entropy =    -1006.41231048  energy(sigma->0) =    -1006.41231048


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




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4391
    SETDIJ:  cpu time      1.8159: real time      1.8202
    TRIAL :  cpu time      1.7193: real time      1.7237
    CORREC:  cpu time      3.1795: real time      3.1873
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2922: real time      7.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1151639E-06  (-0.1991819E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713762 magnetization       0.0301232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.75871499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31160155
  PAW double counting   =     84724.49148439   -92158.00384155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.06220701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231037 eV

  energy without entropy =    -1006.41231037  energy(sigma->0) =    -1006.41231037


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




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4160
    SETDIJ:  cpu time      1.8391: real time      1.8434
    TRIAL :  cpu time      1.7403: real time      1.7447
    CORREC:  cpu time      3.1817: real time      3.1905
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.3416: real time      7.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1282751E-06  (-0.1644484E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713788 magnetization       0.0301237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.76311318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31186516
  PAW double counting   =     84724.49155351   -92158.00359906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.05838391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231024 eV

  energy without entropy =    -1006.41231024  energy(sigma->0) =    -1006.41231024


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




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4735
    SETDIJ:  cpu time      1.9240: real time      1.9286
    TRIAL :  cpu time      1.8712: real time      1.8759
    CORREC:  cpu time      3.1909: real time      3.1987
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6109: real time      7.6296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1352164E-06  (-0.1392984E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713821 magnetization       0.0301241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.76687272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31208796
  PAW double counting   =     84724.49189124   -92158.00370592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.05507789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41231010 eV

  energy without entropy =    -1006.41231010  energy(sigma->0) =    -1006.41231010


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




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.8563: real time      1.8607
    TRIAL :  cpu time      1.7288: real time      1.7332
    CORREC:  cpu time      3.0815: real time      3.0891
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.2462: real time      7.2644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377630E-06  (-0.1200984E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713857 magnetization       0.0301244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.77009951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31227792
  PAW double counting   =     84724.49236142   -92158.00398280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.05223423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230997 eV

  energy without entropy =    -1006.41230997  energy(sigma->0) =    -1006.41230997


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




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8590: real time      1.8634
    TRIAL :  cpu time      1.7393: real time      1.7437
    CORREC:  cpu time      3.1592: real time      3.1669
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3208: real time      7.3389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1392327E-06  (-0.1046638E-06)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713894 magnetization       0.0301248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.77289777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31244179
  PAW double counting   =     84724.49288018   -92158.00433296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04976831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230983 eV

  energy without entropy =    -1006.41230983  energy(sigma->0) =    -1006.41230983


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




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4139
    SETDIJ:  cpu time      1.8257: real time      1.8300
    TRIAL :  cpu time      1.7468: real time      1.7513
    CORREC:  cpu time      3.1401: real time      3.1478
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.2707: real time      7.2890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1417793E-06  (-0.9198480E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713927 magnetization       0.0301251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.77534076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31258420
  PAW double counting   =     84724.49339387   -92158.00469517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04761907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230969 eV

  energy without entropy =    -1006.41230969  energy(sigma->0) =    -1006.41230969


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




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4879: real time      0.4891
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.8330: real time      1.8376
    CORREC:  cpu time      3.2059: real time      3.2137
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.5386: real time      7.5572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1441222E-06  (-0.7995546E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713956 magnetization       0.0301253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.77749566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31270935
  PAW double counting   =     84724.49388072   -92158.00503515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04573604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230954 eV

  energy without entropy =    -1006.41230954  energy(sigma->0) =    -1006.41230954


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




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4387
    SETDIJ:  cpu time      1.8136: real time      1.8179
    TRIAL :  cpu time      1.7508: real time      1.7552
    CORREC:  cpu time      3.0970: real time      3.1046
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2388: real time      7.2565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1465960E-06  (-0.7087199E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1713981 magnetization       0.0301256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.77938535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31281889
  PAW double counting   =     84724.49432192   -92158.00532745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04410464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230939 eV

  energy without entropy =    -1006.41230939  energy(sigma->0) =    -1006.41230939


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




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4214
    SETDIJ:  cpu time      1.8127: real time      1.8170
    TRIAL :  cpu time      1.7158: real time      1.7202
    CORREC:  cpu time      3.1098: real time      3.1174
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1975: real time      7.2154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1468434E-06  (-0.6452484E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714003 magnetization       0.0301258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78107990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31291683
  PAW double counting   =     84724.49473159   -92158.00559242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04265258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230925 eV

  energy without entropy =    -1006.41230925  energy(sigma->0) =    -1006.41230925


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




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4133: real time      0.4143
    SETDIJ:  cpu time      1.8299: real time      1.8342
    TRIAL :  cpu time      1.7197: real time      1.7240
    CORREC:  cpu time      3.1509: real time      3.1586
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2597: real time      7.2777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1450826E-06  (-0.6001228E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714024 magnetization       0.0301261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78263583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31300643
  PAW double counting   =     84724.49512037   -92158.00584443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04132287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230910 eV

  energy without entropy =    -1006.41230910  energy(sigma->0) =    -1006.41230910


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




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4815: real time      0.4826
    SETDIJ:  cpu time      1.9251: real time      1.9330
    TRIAL :  cpu time      1.8175: real time      1.8221
    CORREC:  cpu time      3.1775: real time      3.1853
    CHARGE:  cpu time      0.1455: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.5478: real time      7.5700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1422013E-06  (-0.5635830E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714044 magnetization       0.0301264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78408755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31308972
  PAW double counting   =     84724.49549287   -92158.00609010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.04008114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230896 eV

  energy without entropy =    -1006.41230896  energy(sigma->0) =    -1006.41230896


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




--------------------------------------- Iteration      9(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.8312: real time      1.8355
    TRIAL :  cpu time      1.7848: real time      1.7892
    CORREC:  cpu time      3.0848: real time      3.0923
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.2742: real time      7.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1387816E-06  (-0.5356099E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714063 magnetization       0.0301267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78545000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31316764
  PAW double counting   =     84724.49585020   -92158.00632911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03891479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230882 eV

  energy without entropy =    -1006.41230882  energy(sigma->0) =    -1006.41230882


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




--------------------------------------- Iteration      9(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4160
    SETDIJ:  cpu time      1.8880: real time      1.8925
    TRIAL :  cpu time      1.7287: real time      1.7331
    CORREC:  cpu time      3.1773: real time      3.1850
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1347216E-06  (-0.5096905E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714080 magnetization       0.0301271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78673882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31324109
  PAW double counting   =     84724.49619480   -92158.00656353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03780947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230869 eV

  energy without entropy =    -1006.41230869  energy(sigma->0) =    -1006.41230869


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




--------------------------------------- Iteration      9(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4805
    SETDIJ:  cpu time      1.8430: real time      1.8474
    TRIAL :  cpu time      1.8213: real time      1.8258
    CORREC:  cpu time      3.0992: real time      3.1067
    CHARGE:  cpu time      0.1622: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.4061: real time      7.4248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1300214E-06  (-0.4881619E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714096 magnetization       0.0301275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78795900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31331042
  PAW double counting   =     84724.49652852   -92158.00679312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03676262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230856 eV

  energy without entropy =    -1006.41230856  energy(sigma->0) =    -1006.41230856


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




--------------------------------------- Iteration      9(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4763: real time      0.4774
    SETDIJ:  cpu time      1.8652: real time      1.8696
    TRIAL :  cpu time      1.7846: real time      1.7891
    CORREC:  cpu time      3.2287: real time      3.2365
    CHARGE:  cpu time      0.1471: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.5030: real time      7.5214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1248554E-06  (-0.4661537E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714111 magnetization       0.0301279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.78912054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31337622
  PAW double counting   =     84724.49685534   -92158.00702116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03576553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230843 eV

  energy without entropy =    -1006.41230843  energy(sigma->0) =    -1006.41230843


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




--------------------------------------- Iteration      9(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.8438: real time      1.8481
    TRIAL :  cpu time      1.8809: real time      1.8856
    CORREC:  cpu time      3.0796: real time      3.0871
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3877: real time      7.4061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1193694E-06  (-0.4436958E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714124 magnetization       0.0301283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.79022287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31343850
  PAW double counting   =     84724.49717957   -92158.00725033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03482042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230831 eV

  energy without entropy =    -1006.41230831  energy(sigma->0) =    -1006.41230831


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




--------------------------------------- Iteration      9(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8926: real time      1.8971
    TRIAL :  cpu time      1.7186: real time      1.7229
    CORREC:  cpu time      3.0901: real time      3.0976
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.2677: real time      7.2854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1136214E-06  (-0.4234530E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714136 magnetization       0.0301287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.79126783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31349740
  PAW double counting   =     84724.49750161   -92158.00747932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03392728
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230820 eV

  energy without entropy =    -1006.41230820  energy(sigma->0) =    -1006.41230820


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




--------------------------------------- Iteration      9(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4813
    SETDIJ:  cpu time      1.8449: real time      1.8493
    TRIAL :  cpu time      1.7108: real time      1.7151
    CORREC:  cpu time      3.1034: real time      3.1109
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2788: real time      7.2967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1076114E-06  (-0.4043733E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714147 magnetization       0.0301290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.79226142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31355326
  PAW double counting   =     84724.49782180   -92158.00770909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03307988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230809 eV

  energy without entropy =    -1006.41230809  energy(sigma->0) =    -1006.41230809


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




--------------------------------------- Iteration      9(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4323
    SETDIJ:  cpu time      1.8236: real time      1.8287
    TRIAL :  cpu time      1.8593: real time      1.8668
    CORREC:  cpu time      3.2090: real time      3.2176
    CHARGE:  cpu time      0.1778: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      7.5019: real time      7.5249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1014560E-06  (-0.3865355E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714157 magnetization       0.0301293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.79320614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31360622
  PAW double counting   =     84724.49814129   -92158.00794022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03227638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230799 eV

  energy without entropy =    -1006.41230799  energy(sigma->0) =    -1006.41230799


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




--------------------------------------- Iteration      9(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      1.8314: real time      1.8362
    TRIAL :  cpu time      1.7869: real time      1.7918
    CORREC:  cpu time      3.1253: real time      3.1340
    EDDIAG:  cpu time      0.4829: real time      0.4841
    CHARGE:  cpu time      0.1360: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      7.8201: real time      7.8415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9550422E-07  (-0.3761388E-07)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714166 magnetization       0.0301297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.59851095
  Ewald energy   TEWEN  =     -5717.26598532
  -Hartree energ DENC   =    -64049.79410478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31365646
  PAW double counting   =     84724.49845944   -92158.00817244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.03151382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41230789 eV

  energy without entropy =    -1006.41230789  energy(sigma->0) =    -1006.41230789


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


  average scaling for gradient   0.6959


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5250       2 -52.8129       3 -52.0660       4 -52.5000       5 -53.3496
       6 -52.1520       7 -52.2925       8 -53.2069       9 -53.4492      10-104.5557
      11-105.3525      12-105.1319      13-105.1260      14-104.7218      15-105.0573
      16-104.4651      17-105.2310      18-105.5440      19-105.7991      20-104.6042
      21-106.0629      22-105.0656      23-104.4959      24 -85.6539      25 -85.5720
      26 -85.1294      27 -85.0862      28 -85.3954      29 -85.4374      30 -85.6501
      31 -84.2919      32 -85.0824      33 -84.9201      34 -84.4123      35 -84.8690
      36 -85.4220      37 -85.1054      38-124.8664      39-125.7593      40-124.0614
      41-125.3242      42-124.2487      43-124.2811      44-125.2250      45-125.5810
      46-125.4243      47-124.9867      48-125.5880      49-125.1981      50-125.2239
      51-125.5539      52-125.3366      53-124.6023      54-124.8810      55-125.8729
      56-122.6036      57-125.7865      58-124.6456      59-126.7766      60-123.6073
      61-123.6346      62-126.6040      63-123.8583      64-125.1401      65-122.3485
      66-123.7807      67-124.6282      68-122.4763      69-126.6811      70-125.8123
      71-125.8105      72-125.2160      73-125.7921      74-124.5614      75-123.8862
      76-125.0057      77-126.2506      78-125.0580      79-125.0767      80-125.5314
      81-125.0458      82-125.0898      83-125.3046      84-123.5131      85-125.9640
      86-123.5524      87-125.8650      88-123.8410      89-124.5245      90-125.6010
      91-126.2540      92-124.5996      93-124.8064      94-125.5158      95-125.3575
      96-125.1256      97-125.4736      98-125.3397      99-125.5021     100-124.5809
     101-124.9677     102-124.9881     103-125.1921     104-124.9882     105-125.6521
     106-125.3855     107-125.0681     108-124.7719     109-125.2830
 
 
 
 E-fermi :   1.2230     XC(G=0):  -6.8366     alpha+bet : -6.3193

 Fermi energy:         1.2229676692

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.3975      1.00000
      2    -139.2956      1.00000
      3    -139.1513      1.00000
      4    -138.7486      1.00000
      5    -138.4399      1.00000
      6    -138.2261      1.00000
      7    -138.0859      1.00000
      8    -137.9988      1.00000
      9    -113.8726      1.00000
     10    -106.8868      1.00000
     11    -106.6244      1.00000
     12    -106.3698      1.00000
     13    -106.1766      1.00000
     14    -106.0528      1.00000
     15    -105.9560      1.00000
     16    -105.9492      1.00000
     17    -105.8900      1.00000
     18    -105.8818      1.00000
     19    -105.5453      1.00000
     20    -105.4255      1.00000
     21    -105.3781      1.00000
     22    -105.3192      1.00000
     23    -105.2890      1.00000
     24     -93.6363      1.00000
     25     -93.6207      1.00000
     26     -93.5931      1.00000
     27     -93.5436      1.00000
     28     -93.5281      1.00000
     29     -93.4699      1.00000
     30     -93.4068      1.00000
     31     -93.3706      1.00000
     32     -93.3271      1.00000
     33     -92.9999      1.00000
     34     -92.9739      1.00000
     35     -92.9164      1.00000
     36     -92.6988      1.00000
     37     -92.6599      1.00000
     38     -92.6092      1.00000
     39     -92.4989      1.00000
     40     -92.4321      1.00000
     41     -92.3914      1.00000
     42     -92.3558      1.00000
     43     -92.3084      1.00000
     44     -92.2696      1.00000
     45     -92.2385      1.00000
     46     -92.2136      1.00000
     47     -92.1602      1.00000
     48     -69.8425      1.00000
     49     -69.7922      1.00000
     50     -69.7127      1.00000
     51     -66.6293      1.00000
     52     -66.6170      1.00000
     53     -66.6021      1.00000
     54     -66.3698      1.00000
     55     -66.3486      1.00000
     56     -66.3403      1.00000
     57     -66.1269      1.00000
     58     -66.1040      1.00000
     59     -66.0627      1.00000
     60     -65.9367      1.00000
     61     -65.9021      1.00000
     62     -65.8769      1.00000
     63     -65.8112      1.00000
     64     -65.7927      1.00000
     65     -65.7444      1.00000
     66     -65.7263      1.00000
     67     -65.7129      1.00000
     68     -65.6794      1.00000
     69     -65.6754      1.00000
     70     -65.6514      1.00000
     71     -65.6495      1.00000
     72     -65.6478      1.00000
     73     -65.6425      1.00000
     74     -65.6261      1.00000
     75     -65.6256      1.00000
     76     -65.5813      1.00000
     77     -65.5520      1.00000
     78     -65.3154      1.00000
     79     -65.2874      1.00000
     80     -65.2158      1.00000
     81     -65.2062      1.00000
     82     -65.1612      1.00000
     83     -65.1380      1.00000
     84     -65.1262      1.00000
     85     -65.1040      1.00000
     86     -65.0941      1.00000
     87     -65.0745      1.00000
     88     -65.0612      1.00000
     89     -65.0534      1.00000
     90     -65.0199      1.00000
     91     -64.9753      1.00000
     92     -64.9533      1.00000
     93     -25.4735      1.00000
     94     -25.3876      1.00000
     95     -25.2538      1.00000
     96     -24.5922      1.00000
     97     -24.5425      1.00000
     98     -24.5209      1.00000
     99     -24.4536      1.00000
    100     -24.3805      1.00000
    101     -24.2891      1.00000
    102     -24.2554      1.00000
    103     -24.1996      1.00000
    104     -24.1072      1.00000
    105     -23.7715      1.00000
    106     -23.6278      1.00000
    107     -23.2498      1.00000
    108     -22.9186      1.00000
    109     -22.8775      1.00000
    110     -22.8104      1.00000
    111     -22.7397      1.00000
    112     -22.6586      1.00000
    113     -22.6305      1.00000
    114     -22.4810      1.00000
    115     -22.4393      1.00000
    116     -22.4152      1.00000
    117     -22.3870      1.00000
    118     -22.3271      1.00000
    119     -22.2737      1.00000
    120     -22.2566      1.00000
    121     -22.1667      1.00000
    122     -22.1594      1.00000
    123     -22.1452      1.00000
    124     -22.1114      1.00000
    125     -22.1028      1.00000
    126     -22.0580      1.00000
    127     -21.9973      1.00000
    128     -21.9595      1.00000
    129     -21.9466      1.00000
    130     -21.9075      1.00000
    131     -21.8933      1.00000
    132     -21.8771      1.00000
    133     -21.8654      1.00000
    134     -21.7885      1.00000
    135     -21.7589      1.00000
    136     -21.7432      1.00000
    137     -21.6914      1.00000
    138     -21.6848      1.00000
    139     -21.6413      1.00000
    140     -21.6353      1.00000
    141     -21.5639      1.00000
    142     -21.5097      1.00000
    143     -21.4691      1.00000
    144     -21.3553      1.00000
    145     -21.3123      1.00000
    146     -21.2802      1.00000
    147     -21.2712      1.00000
    148     -21.2058      1.00000
    149     -21.1514      1.00000
    150     -21.0905      1.00000
    151     -20.7162      1.00000
    152     -20.7004      1.00000
    153     -20.5702      1.00000
    154     -20.4845      1.00000
    155     -20.4357      1.00000
    156     -20.2186      1.00000
    157     -20.1834      1.00000
    158     -20.1074      1.00000
    159     -20.1016      1.00000
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    520       9.9021      0.00000
 Fermi energy:         1.2229676692

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.3978      1.00000
      2    -139.2959      1.00000
      3    -139.1513      1.00000
      4    -138.7486      1.00000
      5    -138.4399      1.00000
      6    -138.2264      1.00000
      7    -138.0859      1.00000
      8    -137.9990      1.00000
      9    -113.8259      1.00000
     10    -106.8868      1.00000
     11    -106.6244      1.00000
     12    -106.3697      1.00000
     13    -106.1765      1.00000
     14    -106.0528      1.00000
     15    -105.9560      1.00000
     16    -105.9493      1.00000
     17    -105.8900      1.00000
     18    -105.8819      1.00000
     19    -105.5453      1.00000
     20    -105.4254      1.00000
     21    -105.3781      1.00000
     22    -105.3193      1.00000
     23    -105.2890      1.00000
     24     -93.6365      1.00000
     25     -93.6211      1.00000
     26     -93.5934      1.00000
     27     -93.5438      1.00000
     28     -93.5282      1.00000
     29     -93.4700      1.00000
     30     -93.4067      1.00000
     31     -93.3705      1.00000
     32     -93.3270      1.00000
     33     -92.9998      1.00000
     34     -92.9739      1.00000
     35     -92.9164      1.00000
     36     -92.6988      1.00000
     37     -92.6598      1.00000
     38     -92.6092      1.00000
     39     -92.4991      1.00000
     40     -92.4325      1.00000
     41     -92.3918      1.00000
     42     -92.3558      1.00000
     43     -92.3084      1.00000
     44     -92.2696      1.00000
     45     -92.2385      1.00000
     46     -92.2137      1.00000
     47     -92.1602      1.00000
     48     -69.7581      1.00000
     49     -69.7448      1.00000
     50     -69.6617      1.00000
     51     -66.6293      1.00000
     52     -66.6170      1.00000
     53     -66.6021      1.00000
     54     -66.3697      1.00000
     55     -66.3486      1.00000
     56     -66.3403      1.00000
     57     -66.1268      1.00000
     58     -66.1039      1.00000
     59     -66.0627      1.00000
     60     -65.9367      1.00000
     61     -65.9021      1.00000
     62     -65.8769      1.00000
     63     -65.8113      1.00000
     64     -65.7923      1.00000
     65     -65.7444      1.00000
     66     -65.7263      1.00000
     67     -65.7129      1.00000
     68     -65.6794      1.00000
     69     -65.6754      1.00000
     70     -65.6514      1.00000
     71     -65.6497      1.00000
     72     -65.6478      1.00000
     73     -65.6425      1.00000
     74     -65.6261      1.00000
     75     -65.6256      1.00000
     76     -65.5813      1.00000
     77     -65.5523      1.00000
     78     -65.3154      1.00000
     79     -65.2874      1.00000
     80     -65.2158      1.00000
     81     -65.2062      1.00000
     82     -65.1612      1.00000
     83     -65.1380      1.00000
     84     -65.1262      1.00000
     85     -65.1040      1.00000
     86     -65.0941      1.00000
     87     -65.0745      1.00000
     88     -65.0613      1.00000
     89     -65.0534      1.00000
     90     -65.0199      1.00000
     91     -64.9753      1.00000
     92     -64.9533      1.00000
     93     -25.4723      1.00000
     94     -25.3850      1.00000
     95     -25.2538      1.00000
     96     -24.5887      1.00000
     97     -24.5422      1.00000
     98     -24.5194      1.00000
     99     -24.4473      1.00000
    100     -24.3787      1.00000
    101     -24.2890      1.00000
    102     -24.2526      1.00000
    103     -24.1951      1.00000
    104     -24.1068      1.00000
    105     -23.7712      1.00000
    106     -23.6278      1.00000
    107     -23.2481      1.00000
    108     -22.9146      1.00000
    109     -22.8730      1.00000
    110     -22.8086      1.00000
    111     -22.7311      1.00000
    112     -22.6579      1.00000
    113     -22.6262      1.00000
    114     -22.4732      1.00000
    115     -22.4384      1.00000
    116     -22.4134      1.00000
    117     -22.3836      1.00000
    118     -22.3263      1.00000
    119     -22.2685      1.00000
    120     -22.2537      1.00000
    121     -22.1613      1.00000
    122     -22.1549      1.00000
    123     -22.1403      1.00000
    124     -22.1107      1.00000
    125     -22.1011      1.00000
    126     -22.0577      1.00000
    127     -21.9970      1.00000
    128     -21.9592      1.00000
    129     -21.9342      1.00000
    130     -21.9001      1.00000
    131     -21.8901      1.00000
    132     -21.8759      1.00000
    133     -21.8524      1.00000
    134     -21.7879      1.00000
    135     -21.7584      1.00000
    136     -21.7380      1.00000
    137     -21.6912      1.00000
    138     -21.6656      1.00000
    139     -21.6410      1.00000
    140     -21.6349      1.00000
    141     -21.5636      1.00000
    142     -21.5096      1.00000
    143     -21.4515      1.00000
    144     -21.3548      1.00000
    145     -21.3115      1.00000
    146     -21.2725      1.00000
    147     -21.2059      1.00000
    148     -21.1757      1.00000
    149     -21.1513      1.00000
    150     -21.0904      1.00000
    151     -20.7119      1.00000
    152     -20.6837      1.00000
    153     -20.5595      1.00000
    154     -20.4835      1.00000
    155     -20.4353      1.00000
    156     -20.2179      1.00000
    157     -20.1776      1.00000
    158     -20.1020      1.00000
    159     -20.0883      1.00000
    160     -19.8708      1.00000
    161     -19.8172      1.00000
    162     -18.6814      1.00000
    163     -18.5556      1.00000
    164     -18.4120      1.00000
    165     -13.8661      1.00000
    166     -13.5223      1.00000
    167     -13.4171      1.00000
    168     -12.7244      1.00000
    169     -12.5389      1.00000
    170     -12.3831      1.00000
    171     -12.2449      1.00000
    172     -11.7097      1.00000
    173     -11.6118      1.00000
    174     -11.5587      1.00000
    175     -11.5126      1.00000
    176     -11.3070      1.00000
    177     -11.1539      1.00000
    178     -10.9147      1.00000
    179     -10.7769      1.00000
    180     -10.5879      1.00000
    181     -10.4682      1.00000
    182     -10.4259      1.00000
    183     -10.1702      1.00000
    184     -10.1243      1.00000
    185     -10.0641      1.00000
    186     -10.0151      1.00000
    187      -9.9330      1.00000
    188      -9.8639      1.00000
    189      -9.7947      1.00000
    190      -9.7354      1.00000
    191      -9.6741      1.00000
    192      -9.6114      1.00000
    193      -9.5875      1.00000
    194      -9.4874      1.00000
    195      -9.4184      1.00000
    196      -9.3839      1.00000
    197      -9.3145      1.00000
    198      -9.2032      1.00000
    199      -9.1630      1.00000
    200      -9.1417      1.00000
    201      -9.0672      1.00000
    202      -9.0254      1.00000
    203      -8.9983      1.00000
    204      -8.9443      1.00000
    205      -8.8676      1.00000
    206      -8.7787      1.00000
    207      -8.7352      1.00000
    208      -8.6806      1.00000
    209      -8.6532      1.00000
    210      -8.6100      1.00000
    211      -8.5530      1.00000
    212      -8.5461      1.00000
    213      -8.4887      1.00000
    214      -8.4561      1.00000
    215      -8.3885      1.00000
    216      -8.3270      1.00000
    217      -8.2264      1.00000
    218      -8.1758      1.00000
    219      -7.9342      1.00000
    220      -7.8596      1.00000
    221      -7.7252      1.00000
    222      -7.6777      1.00000
    223      -7.6668      1.00000
    224      -7.5113      1.00000
    225      -7.3888      1.00000
    226      -7.3407      1.00000
    227      -7.2427      1.00000
    228      -7.1891      1.00000
    229      -7.0179      1.00000
    230      -6.9093      1.00000
    231      -6.8661      1.00000
    232      -6.8482      1.00000
    233      -6.8068      1.00000
    234      -6.7840      1.00000
    235      -6.7000      1.00000
    236      -6.6591      1.00000
    237      -6.6307      1.00000
    238      -6.5592      1.00000
    239      -6.5537      1.00000
    240      -6.5365      1.00000
    241      -6.5104      1.00000
    242      -6.4353      1.00000
    243      -6.4252      1.00000
    244      -6.3832      1.00000
    245      -6.3599      1.00000
    246      -6.3354      1.00000
    247      -6.3178      1.00000
    248      -6.2923      1.00000
    249      -6.2827      1.00000
    250      -6.2588      1.00000
    251      -6.2521      1.00000
    252      -6.2209      1.00000
    253      -6.1795      1.00000
    254      -6.1598      1.00000
    255      -6.1315      1.00000
    256      -6.0869      1.00000
    257      -6.0710      1.00000
    258      -6.0180      1.00000
    259      -6.0082      1.00000
    260      -5.9720      1.00000
    261      -5.9420      1.00000
    262      -5.9109      1.00000
    263      -5.8191      1.00000
    264      -5.7713      1.00000
    265      -5.7384      1.00000
    266      -5.7109      1.00000
    267      -5.6573      1.00000
    268      -5.6461      1.00000
    269      -5.6230      1.00000
    270      -5.5682      1.00000
    271      -5.5325      1.00000
    272      -5.4776      1.00000
    273      -5.4407      1.00000
    274      -5.3929      1.00000
    275      -5.3747      1.00000
    276      -5.2762      1.00000
    277      -5.2357      1.00000
    278      -5.2199      1.00000
    279      -5.2047      1.00000
    280      -5.1912      1.00000
    281      -5.1430      1.00000
    282      -5.1273      1.00000
    283      -5.1155      1.00000
    284      -5.0932      1.00000
    285      -5.0563      1.00000
    286      -5.0139      1.00000
    287      -4.9972      1.00000
    288      -4.9771      1.00000
    289      -4.9326      1.00000
    290      -4.9149      1.00000
    291      -4.8881      1.00000
    292      -4.8843      1.00000
    293      -4.8453      1.00000
    294      -4.8133      1.00000
    295      -4.7842      1.00000
    296      -4.7667      1.00000
    297      -4.7323      1.00000
    298      -4.7180      1.00000
    299      -4.6640      1.00000
    300      -4.6612      1.00000
    301      -4.6234      1.00000
    302      -4.6007      1.00000
    303      -4.5609      1.00000
    304      -4.5399      1.00000
    305      -4.5178      1.00000
    306      -4.5013      1.00000
    307      -4.4634      1.00000
    308      -4.4521      1.00000
    309      -4.4323      1.00000
    310      -4.3992      1.00000
    311      -4.3900      1.00000
    312      -4.3833      1.00000
    313      -4.3519      1.00000
    314      -4.3337      1.00000
    315      -4.3075      1.00000
    316      -4.2772      1.00000
    317      -4.2354      1.00000
    318      -4.2005      1.00000
    319      -4.1398      1.00000
    320      -4.1239      1.00000
    321      -4.0940      1.00000
    322      -4.0826      1.00000
    323      -4.0631      1.00000
    324      -4.0501      1.00000
    325      -4.0172      1.00000
    326      -4.0073      1.00000
    327      -3.9851      1.00000
    328      -3.9629      1.00000
    329      -3.9220      1.00000
    330      -3.9119      1.00000
    331      -3.8951      1.00000
    332      -3.8874      1.00000
    333      -3.8800      1.00000
    334      -3.8552      1.00000
    335      -3.8265      1.00000
    336      -3.8044      1.00000
    337      -3.7805      1.00000
    338      -3.7482      1.00000
    339      -3.7339      1.00000
    340      -3.7214      1.00000
    341      -3.6773      1.00000
    342      -3.6552      1.00000
    343      -3.6396      1.00000
    344      -3.6126      1.00000
    345      -3.5951      1.00000
    346      -3.5196      1.00000
    347      -3.5112      1.00000
    348      -3.4683      1.00000
    349      -3.4630      1.00000
    350      -3.4078      1.00000
    351      -3.3926      1.00000
    352      -3.3771      1.00000
    353      -3.3397      1.00000
    354      -3.3176      1.00000
    355      -3.3053      1.00000
    356      -3.2371      1.00000
    357      -3.2053      1.00000
    358      -3.1704      1.00000
    359      -3.1412      1.00000
    360      -3.1186      1.00000
    361      -3.0760      1.00000
    362      -3.0502      1.00000
    363      -3.0207      1.00000
    364      -2.9722      1.00000
    365      -2.9664      1.00000
    366      -2.9585      1.00000
    367      -2.9164      1.00000
    368      -2.8341      1.00000
    369      -2.8209      1.00000
    370      -2.7730      1.00000
    371      -2.7227      1.00000
    372      -2.6579      1.00000
    373      -2.5496      1.00000
    374      -2.4495      1.00000
    375      -2.3487      1.00000
    376      -2.2639      1.00000
    377      -2.1626      1.00000
    378      -2.1033      1.00000
    379      -2.0305      1.00000
    380      -1.8966      1.00000
    381      -0.3823      1.00000
    382      -0.3317      1.00000
    383      -0.2679      1.00000
    384      -0.1893      1.00000
    385       0.0006      1.00000
    386       2.2447      0.00000
    387       3.7427      0.00000
    388       4.3769      0.00000
    389       4.7206      0.00000
    390       4.8182      0.00000
    391       5.0105      0.00000
    392       5.0282      0.00000
    393       5.0480      0.00000
    394       5.1520      0.00000
    395       5.3889      0.00000
    396       5.5653      0.00000
    397       5.6410      0.00000
    398       5.7451      0.00000
    399       5.8725      0.00000
    400       5.8914      0.00000
    401       5.9390      0.00000
    402       5.9870      0.00000
    403       6.0056      0.00000
    404       6.0157      0.00000
    405       6.0304      0.00000
    406       6.0957      0.00000
    407       6.2183      0.00000
    408       6.2788      0.00000
    409       6.3734      0.00000
    410       6.4023      0.00000
    411       6.5102      0.00000
    412       6.6179      0.00000
    413       6.6865      0.00000
    414       6.7108      0.00000
    415       6.7635      0.00000
    416       6.8039      0.00000
    417       6.8357      0.00000
    418       6.8490      0.00000
    419       6.8870      0.00000
    420       6.9138      0.00000
    421       6.9466      0.00000
    422       6.9994      0.00000
    423       7.0037      0.00000
    424       7.0263      0.00000
    425       7.0818      0.00000
    426       7.1130      0.00000
    427       7.1164      0.00000
    428       7.1609      0.00000
    429       7.1991      0.00000
    430       7.2072      0.00000
    431       7.2486      0.00000
    432       7.2854      0.00000
    433       7.2907      0.00000
    434       7.3344      0.00000
    435       7.3503      0.00000
    436       7.3707      0.00000
    437       7.3888      0.00000
    438       7.4225      0.00000
    439       7.4415      0.00000
    440       7.4779      0.00000
    441       7.5027      0.00000
    442       7.5525      0.00000
    443       7.5592      0.00000
    444       7.6133      0.00000
    445       7.6207      0.00000
    446       7.6627      0.00000
    447       7.6927      0.00000
    448       7.7231      0.00000
    449       7.7428      0.00000
    450       7.7532      0.00000
    451       7.7856      0.00000
    452       7.8184      0.00000
    453       7.8523      0.00000
    454       7.8919      0.00000
    455       7.9014      0.00000
    456       7.9306      0.00000
    457       7.9577      0.00000
    458       7.9852      0.00000
    459       8.0029      0.00000
    460       8.0262      0.00000
    461       8.0622      0.00000
    462       8.0937      0.00000
    463       8.1175      0.00000
    464       8.1348      0.00000
    465       8.1731      0.00000
    466       8.1889      0.00000
    467       8.2077      0.00000
    468       8.2205      0.00000
    469       8.2826      0.00000
    470       8.3208      0.00000
    471       8.3321      0.00000
    472       8.3804      0.00000
    473       8.3869      0.00000
    474       8.4044      0.00000
    475       8.4573      0.00000
    476       8.4642      0.00000
    477       8.5115      0.00000
    478       8.5212      0.00000
    479       8.5513      0.00000
    480       8.5688      0.00000
    481       8.6331      0.00000
    482       8.6816      0.00000
    483       8.7153      0.00000
    484       8.7397      0.00000
    485       8.7535      0.00000
    486       8.7834      0.00000
    487       8.8072      0.00000
    488       8.8269      0.00000
    489       8.9120      0.00000
    490       8.9240      0.00000
    491       8.9770      0.00000
    492       8.9834      0.00000
    493       9.0278      0.00000
    494       9.0513      0.00000
    495       9.1161      0.00000
    496       9.1283      0.00000
    497       9.1534      0.00000
    498       9.1830      0.00000
    499       9.1985      0.00000
    500       9.2272      0.00000
    501       9.2774      0.00000
    502       9.2978      0.00000
    503       9.3513      0.00000
    504       9.3586      0.00000
    505       9.3672      0.00000
    506       9.4056      0.00000
    507       9.4466      0.00000
    508       9.4618      0.00000
    509       9.4739      0.00000
    510       9.5290      0.00000
    511       9.5943      0.00000
    512       9.6131      0.00000
    513       9.6437      0.00000
    514       9.6869      0.00000
    515       9.7022      0.00000
    516       9.7849      0.00000
    517       9.8126      0.00000
    518       9.8274      0.00000
    519       9.8672      0.00000
    520       9.9068      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
-79.959  16.036 -16.293  -0.004   0.032  -0.001  -0.003   0.029
 16.036   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.439   0.002   0.012  -0.005   0.001   0.002
 -0.004  -0.002   0.002 -73.229   0.034  -0.030 -63.846   0.029
  0.032  -0.010   0.012   0.034 -73.138  -0.010   0.029 -63.768
 -0.001   0.005  -0.005  -0.030  -0.010 -73.163  -0.026  -0.009
 -0.003  -0.003   0.001 -63.846   0.029  -0.026 -55.720   0.024
  0.029  -0.011   0.002   0.029 -63.768  -0.009   0.024 -55.653
 -0.001   0.005  -0.002  -0.026  -0.009 -63.789  -0.022  -0.008
  0.009   0.007  -0.013   8.610   0.016  -0.011   5.038   0.011
  0.048   0.012  -0.053   0.016   8.641  -0.001   0.011   5.063
 -0.021  -0.011   0.028  -0.011  -0.001   8.636  -0.005   0.004
 -0.034   0.003  -0.027  -0.006   0.000  -0.004  -0.005   0.002
  0.037  -0.006   0.024   0.036   0.001   0.000   0.030  -0.000
  0.036  -0.004  -0.002   0.001   0.041   0.003   0.001   0.036
 -0.014  -0.001  -0.025   0.000  -0.007   0.034   0.002  -0.005
  0.037  -0.004   0.018  -0.004  -0.001  -0.005  -0.005  -0.002
  0.015  -0.009   0.045   0.010   0.007  -0.013   0.009   0.005
 -0.024   0.009  -0.032  -0.033  -0.006   0.007  -0.031  -0.005
 -0.033   0.003   0.011   0.000  -0.030  -0.005   0.001  -0.031
 -0.005  -0.007   0.049   0.007   0.012  -0.042   0.005   0.011
 -0.024   0.007  -0.028  -0.006  -0.004   0.011  -0.003  -0.003
 -0.002   0.020  -0.013  -0.015  -0.013   0.028  -0.014  -0.013
  0.014  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.017   0.022  -0.012  -0.013  -0.018   0.047  -0.013  -0.017
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.008
 -0.009  -0.002   0.024   0.002  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.003
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.001   0.002  -0.004   0.002   0.001  -0.002
 -0.004  -0.001   0.012  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.007  -0.009  -0.001  -0.002   0.001   0.004   0.001   0.003
  0.001   0.001  -0.000  -0.016  -0.017  -0.010  -0.014  -0.016
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.027
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.919  16.014 -16.304  -0.010   0.022   0.010  -0.010   0.018
 16.014   3.750  -6.494   0.002  -0.005  -0.002   0.002  -0.004
-16.304  -6.494  15.871  -0.018  -0.021   0.027  -0.010  -0.012
 -0.010   0.002  -0.018 -73.167   0.008  -0.006 -63.801   0.011
  0.022  -0.005  -0.021   0.008 -73.103   0.006   0.011 -63.744
  0.010  -0.002   0.027  -0.006   0.006 -73.147  -0.011  -0.001
 -0.010   0.002  -0.010 -63.801   0.011  -0.011 -55.683   0.013
  0.018  -0.004  -0.012   0.011 -63.744  -0.001   0.013 -55.632
  0.010  -0.003   0.015  -0.011  -0.001 -63.777  -0.014  -0.006
 -0.014  -0.002   0.025   8.625  -0.040   0.053   5.063  -0.045
  0.011   0.000   0.030  -0.040   8.625   0.065  -0.045   5.057
  0.018   0.003  -0.039   0.053   0.065   8.567   0.059   0.072
 -0.010  -0.029   0.034  -0.004   0.008  -0.014  -0.006   0.008
  0.011   0.022  -0.028   0.033  -0.005   0.008   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.043   0.002  -0.001   0.040
  0.002  -0.034   0.039   0.008  -0.001   0.022   0.008  -0.003
  0.012   0.016  -0.020  -0.011  -0.006  -0.001  -0.012  -0.005
 -0.037   0.014   0.066  -0.001  -0.005   0.006  -0.001  -0.003
  0.025  -0.010  -0.046  -0.024   0.006  -0.005  -0.021   0.006
 -0.035   0.006   0.018  -0.000  -0.028  -0.001  -0.001  -0.024
 -0.053   0.017   0.075  -0.005  -0.004  -0.018  -0.003  -0.004
  0.016  -0.007  -0.036  -0.000   0.003  -0.002  -0.001   0.002
  0.080   0.038  -0.016   0.025   0.004  -0.014   0.024   0.003
 -0.059  -0.029   0.012  -0.008  -0.019   0.004  -0.010  -0.018
  0.031   0.003   0.002   0.008  -0.008  -0.012   0.007  -0.011
  0.099   0.043  -0.018   0.004   0.028  -0.011   0.003   0.028
 -0.043  -0.022   0.010   0.018  -0.001   0.023   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.023  -0.015  -0.017
  0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.020   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.010
  0.001   0.000  -0.002   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.019   0.044  -0.032  -0.018
 -0.007   0.001  -0.005   0.033   0.044  -0.048   0.038   0.048
  0.001  -0.001  -0.000  -0.024  -0.025   0.004  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.002  -0.029   0.025   0.000
  0.001   0.003   0.001   0.004   0.024  -0.019   0.002   0.031
  0.005   0.001   0.004   0.002  -0.025   0.028   0.006  -0.027
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.196  -0.001  -0.010  -0.188   0.052   0.010   0.202  -0.055  -0.001  -0.006   0.003   0.146  -0.108   0.002   0.164
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.010   0.001   2.234   0.165  -0.225  -0.268  -0.176   0.240   0.009   0.004  -0.006  -0.002  -0.018   0.003   0.050
  0.000  -0.188   0.002   0.165   2.284  -0.267  -0.176  -0.319   0.285   0.004   0.010  -0.007   0.044  -0.019   0.026   0.017
  0.001   0.052  -0.002  -0.225  -0.267   2.507   0.240   0.285  -0.561  -0.006  -0.007   0.016  -0.113   0.046  -0.029  -0.097
  0.000   0.010  -0.001  -0.268  -0.176   0.240   0.310   0.188  -0.257  -0.008  -0.005   0.007   0.002   0.019  -0.004  -0.055
 -0.001   0.202  -0.002  -0.176  -0.319   0.285   0.188   0.361  -0.304  -0.005  -0.010   0.008  -0.048   0.021  -0.029  -0.018
 -0.001  -0.055   0.002   0.240   0.285  -0.561  -0.257  -0.304   0.622   0.007   0.008  -0.016   0.123  -0.050   0.031   0.105
  0.000  -0.001   0.000   0.009   0.004  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.146  -0.000  -0.002   0.044  -0.113   0.002  -0.048   0.123  -0.001   0.002  -0.004   1.975   0.018   0.002  -0.023
 -0.000  -0.108   0.000  -0.018  -0.019   0.046   0.019   0.021  -0.050   0.000  -0.000   0.002   0.018   1.989  -0.001   0.022
 -0.000   0.002  -0.000   0.003   0.026  -0.029  -0.004  -0.029   0.031  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.164  -0.000   0.050   0.017  -0.097  -0.055  -0.018   0.105   0.002   0.000  -0.003  -0.023   0.022  -0.003   1.971
 -0.000  -0.089   0.000  -0.100  -0.027   0.029   0.109   0.029  -0.032  -0.004  -0.001   0.000   0.013  -0.014  -0.003   0.019
  0.000  -0.010  -0.000  -0.018  -0.016   0.030   0.020   0.017  -0.032  -0.000  -0.000   0.001  -0.005   0.000  -0.003  -0.001
 -0.000   0.004   0.000   0.013   0.014  -0.015  -0.015  -0.015   0.017   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.001
  0.000  -0.008  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.002   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.020   0.032   0.016   0.022  -0.035  -0.000  -0.001   0.001  -0.001  -0.000   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.016  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.001  -0.000  -0.009  -0.008   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.016  -0.009  -0.011   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.007   0.003   0.000  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.006  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.770  -0.001  -0.164  -0.338   0.296   0.179   0.368  -0.323  -0.005  -0.010   0.009  -0.131   0.109  -0.015  -0.145
 -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
 -0.000  -0.164   0.000   0.046   0.061  -0.060  -0.050  -0.070   0.070   0.001   0.002  -0.002   0.053  -0.061   0.014   0.024
 -0.000  -0.338   0.001   0.061   0.138  -0.112  -0.070  -0.151   0.126   0.002   0.004  -0.003   0.034  -0.047  -0.044   0.068
  0.001   0.296  -0.001  -0.060  -0.112   0.126   0.070   0.126  -0.142  -0.002  -0.003   0.003  -0.065   0.030  -0.030  -0.091
  0.000   0.179  -0.001  -0.050  -0.070   0.070   0.054   0.080  -0.080  -0.001  -0.002   0.002  -0.058   0.066  -0.016  -0.026
  0.000   0.368  -0.001  -0.070  -0.151   0.126   0.080   0.166  -0.142  -0.002  -0.005   0.004  -0.037   0.052   0.048  -0.074
 -0.001  -0.323   0.001   0.070   0.126  -0.142  -0.080  -0.142   0.159   0.002   0.004  -0.005   0.071  -0.033   0.033   0.099
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.003   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.053   0.034  -0.065  -0.058  -0.037   0.071   0.002   0.001  -0.002   0.015  -0.016   0.000   0.021
  0.000   0.109  -0.001  -0.061  -0.047   0.030   0.066   0.052  -0.033  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.018
 -0.000  -0.015   0.000   0.014  -0.044  -0.030  -0.016   0.048   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.007   0.001
 -0.001  -0.145   0.001   0.024   0.068  -0.091  -0.026  -0.074   0.099   0.001   0.003  -0.003   0.021  -0.018   0.001   0.018
  0.000   0.077  -0.001  -0.002  -0.022   0.061   0.003   0.024  -0.066   0.000  -0.001   0.002  -0.010   0.009   0.000  -0.012
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.003  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.001  -0.003  -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   0.001  -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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.002   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   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      0.0041: real time      0.0041
    FORNL :  cpu time      0.2438: real time      0.2444
    STRESS:  cpu time      2.5131: real time      2.5200
    FORCOR:  cpu time      0.3779: real time      0.3788
    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  1028.59851  1028.59851  1028.59851
  Ewald    1622.13145  1820.26554 -9160.01152  -203.46921  -797.48559 -1769.10058
  Hartree 24394.16139 24570.57920 15085.05438  -193.03540  -768.31584 -1634.95157
  E(xc)   -4579.19951 -4579.77109 -4579.53078     0.44584     0.01075     0.26665
  Local  -41444.15461-41810.14609-21341.43286   384.19743  1568.30576  3399.95999
  n-local   431.02245   436.84776   423.20766    -3.29200    -0.75182    -3.15677
  augment  3756.92296  3755.27736  3755.95678     2.66112    -0.55935     1.39739
  Kinetic 14790.29084 14778.04066 14787.85481    12.55811    -1.07298     5.81321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22653    -0.30814    -0.30301     0.06589     0.13094     0.22832
  in kB      -0.16309    -0.22184    -0.21815     0.04744     0.09427     0.16438
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2225.40
      direct lattice vectors                 reciprocal lattice vectors
    13.869696746  0.045235867  0.074569507     0.071968209  0.041305795 -0.000613405
    -6.897043467 12.016908083  0.000113062    -0.000269229  0.083061561 -0.000311547
     0.084746834  0.050264230 13.327696563    -0.000402665 -0.000231814  0.075035155

  length of vectors
    13.869970970 13.855514731 13.328060781     0.082981733  0.083062582  0.075036593


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.197E+03 -.193E+03 0.244E+03   -.201E+03 0.195E+03 -.236E+03   0.370E+01 -.184E+01 -.850E+01
   0.182E+02 -.177E+03 -.320E+03   -.772E+01 0.178E+03 0.320E+03   -.105E+02 -.958E+00 0.573E+00
   -.358E+02 -.341E+03 -.359E+03   0.405E+02 0.349E+03 0.361E+03   -.473E+01 -.820E+01 -.194E+01
   -.244E+03 0.234E+02 -.313E+03   0.238E+03 -.323E+02 0.316E+03   0.599E+01 0.895E+01 -.234E+01
   -.373E+03 0.119E+03 -.430E+03   0.362E+03 -.120E+03 0.429E+03   0.113E+02 0.603E+00 0.142E+01
   0.274E+03 -.165E+02 0.234E+03   -.282E+03 0.168E+02 -.237E+03   0.894E+01 -.417E+00 0.280E+01
   0.353E+03 -.284E+03 0.358E+03   -.362E+03 0.285E+03 -.359E+03   0.910E+01 -.462E+00 0.110E+01
   0.194E+03 0.242E+03 0.264E+03   -.187E+03 -.232E+03 -.261E+03   -.627E+01 -.967E+01 -.336E+01
   -.119E+03 0.556E+03 0.380E+03   0.121E+03 -.550E+03 -.377E+03   -.276E+01 -.584E+01 -.223E+01
   -.179E+03 -.195E+03 -.151E+03   0.173E+03 0.203E+03 0.152E+03   0.587E+01 -.813E+01 -.132E+01
   0.253E+03 0.729E+02 -.237E+03   -.249E+03 -.730E+02 0.240E+03   -.380E+01 0.368E-01 -.261E+01
   -.898E+02 -.289E+03 0.182E+03   0.943E+02 0.285E+03 -.186E+03   -.456E+01 0.397E+01 0.353E+01
   0.359E+03 0.343E+02 -.315E+03   -.357E+03 -.401E+02 0.317E+03   -.115E+01 0.576E+01 -.298E+01
   0.686E+02 -.171E+03 0.201E+03   -.802E+02 0.171E+03 -.205E+03   0.115E+02 -.857E+00 0.409E+01
   -.450E+03 -.271E+03 0.321E+03   0.462E+03 0.268E+03 -.328E+03   -.115E+02 0.202E+01 0.662E+01
   0.143E+03 -.123E+03 0.236E+03   -.154E+03 0.127E+03 -.240E+03   0.105E+02 -.439E+01 0.450E+01
   0.413E+03 -.525E+02 0.342E+03   -.413E+03 0.575E+02 -.344E+03   0.623E+00 -.493E+01 0.205E+01
   0.191E+03 -.833E+02 -.964E+02   -.195E+03 0.778E+02 0.100E+03   0.385E+01 0.544E+01 -.390E+01
   -.954E+02 0.221E+03 -.138E+03   0.947E+02 -.217E+03 0.138E+03   0.657E+00 -.346E+01 -.521E-01
   0.424E+00 -.191E+03 -.255E+03   0.177E+01 0.201E+03 0.261E+03   -.222E+01 -.993E+01 -.588E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.113E+01 0.331E+00 0.367E+00
   -.222E+03 0.279E+02 0.133E+03   0.221E+03 -.233E+02 -.134E+03   0.102E+01 -.471E+01 0.811E+00
   -.275E+02 -.301E+03 -.333E+03   0.284E+02 0.311E+03 0.339E+03   -.843E+00 -.107E+02 -.577E+01
   -.105E+02 0.124E+03 0.847E+02   0.947E+01 -.118E+03 -.812E+02   0.106E+01 -.653E+01 -.373E+01
   -.101E+03 -.869E+01 -.746E+02   0.989E+02 0.121E+02 0.715E+02   0.171E+01 -.356E+01 0.325E+01
   -.162E+02 -.727E+02 0.734E+02   0.147E+02 0.741E+02 -.721E+02   0.145E+01 -.152E+01 -.141E+01
   0.622E+02 0.220E+03 0.114E+03   -.660E+02 -.219E+03 -.113E+03   0.397E+01 -.880E+00 -.150E+01
   -.338E+02 0.877E+02 0.961E+02   0.356E+02 -.825E+02 -.936E+02   -.181E+01 -.550E+01 -.261E+01
   -.104E+03 0.376E+02 -.110E+03   0.991E+02 -.351E+02 0.107E+03   0.542E+01 -.264E+01 0.325E+01
   -.172E+03 0.500E+02 -.142E+03   0.167E+03 -.459E+02 0.138E+03   0.549E+01 -.432E+01 0.359E+01
   0.896E+02 -.142E+01 0.985E+02   -.894E+02 0.107E+01 -.982E+02   -.198E+00 0.314E+00 -.349E+00
   -.150E+03 -.101E+02 0.456E+02   0.150E+03 0.689E+01 -.433E+02   0.444E-01 0.339E+01 -.241E+01
   0.111E+03 0.973E+02 -.990E+02   -.111E+03 -.994E+02 0.968E+02   0.352E+00 0.218E+01 0.240E+01
   0.561E+02 -.700E+02 -.852E+02   -.566E+02 0.709E+02 0.851E+02   0.444E+00 -.897E+00 0.910E-01
   0.185E+02 0.989E+02 -.580E+02   -.144E+02 -.983E+02 0.566E+02   -.431E+01 -.713E+00 0.152E+01
   -.178E+03 -.165E+03 0.123E+03   0.177E+03 0.160E+03 -.120E+03   0.290E+00 0.520E+01 -.353E+01
   0.142E+03 0.113E+03 -.999E+02   -.139E+03 -.115E+03 0.981E+02   -.257E+01 0.186E+01 0.188E+01
   -.152E+03 0.135E+03 -.299E+03   0.168E+03 -.118E+03 0.326E+03   -.168E+02 -.171E+02 -.268E+02
   0.911E+01 0.204E+03 -.374E+03   -.973E+00 -.200E+03 0.405E+03   -.816E+01 -.468E+01 -.311E+02
   0.110E+03 -.198E+03 -.286E+03   -.121E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.917E+01
   -.143E+03 0.210E+01 0.308E+03   0.141E+03 0.250E+02 -.333E+03   0.207E+01 -.271E+02 0.249E+02
   0.206E+03 -.217E+03 0.347E+03   -.215E+03 0.236E+03 -.362E+03   0.903E+01 -.187E+02 0.156E+02
   0.967E+02 -.189E+03 -.428E+03   -.110E+03 0.205E+03 0.441E+03   0.130E+02 -.155E+02 -.132E+02
   -.170E+03 -.117E+02 0.295E+03   0.167E+03 0.382E+02 -.319E+03   0.304E+01 -.266E+02 0.235E+02
   -.851E+02 -.203E+03 -.192E+03   0.617E+02 0.219E+03 0.206E+03   0.235E+02 -.158E+02 -.135E+02
   0.142E+03 -.136E+03 0.181E+03   -.167E+03 0.127E+03 -.189E+03   0.249E+02 0.962E+01 0.804E+01
   -.121E+03 -.470E+02 0.506E+03   0.118E+03 0.621E+02 -.522E+03   0.287E+01 -.152E+02 0.165E+02
   0.207E+02 0.158E+03 -.370E+03   -.121E+02 -.148E+03 0.398E+03   -.863E+01 -.105E+02 -.288E+02
   0.225E+02 0.108E+03 0.406E+03   -.245E+02 -.867E+02 -.432E+03   0.195E+01 -.212E+02 0.260E+02
   0.445E+02 0.123E+03 -.315E+03   -.648E+02 -.108E+03 0.340E+03   0.204E+02 -.154E+02 -.253E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.134E+01 0.294E+02
   -.540E+01 0.778E+02 -.372E+03   -.141E+02 -.604E+02 0.397E+03   0.195E+02 -.174E+02 -.257E+02
   0.741E+02 0.167E+03 0.327E+03   -.544E+02 -.173E+03 -.354E+03   -.198E+02 0.540E+01 0.274E+02
   0.191E+03 0.434E+02 -.270E+03   -.190E+03 -.651E+02 0.290E+03   -.787E+00 0.217E+02 -.202E+02
   -.161E+03 -.745E+02 0.409E+03   0.147E+03 0.728E+02 -.438E+03   0.142E+02 0.170E+01 0.298E+02
   -.249E+03 -.400E+03 0.121E+03   0.257E+03 0.419E+03 -.127E+03   -.901E+01 -.193E+02 0.679E+01
   0.622E+02 -.392E+03 0.460E+02   -.486E+02 0.410E+03 -.688E+02   -.136E+02 -.187E+02 0.229E+02
   0.342E+03 0.284E+02 -.944E+02   -.369E+03 -.834E+01 0.972E+02   0.271E+02 -.201E+02 -.279E+01
   -.218E+03 0.287E+03 0.158E+01   0.239E+03 -.320E+03 -.617E+01   -.207E+02 0.325E+02 0.461E+01
   -.121E+03 -.495E+03 0.814E+01   0.125E+03 0.521E+03 -.108E+02   -.336E+01 -.254E+02 0.266E+01
   0.487E+03 -.131E+03 -.999E+02   -.510E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.584E+01
   -.196E+03 0.242E+03 0.125E+02   0.217E+03 -.273E+03 -.171E+02   -.205E+02 0.312E+02 0.459E+01
   0.471E+03 -.184E+03 0.149E+02   -.495E+03 0.194E+03 -.120E+02   0.241E+02 -.104E+02 -.291E+01
   -.157E+03 0.383E+03 -.209E+02   0.157E+03 -.418E+03 0.148E+02   0.824E+00 0.353E+02 0.609E+01
   0.210E+03 -.402E+03 -.210E+02   -.220E+03 0.420E+03 0.214E+02   0.104E+02 -.187E+02 -.460E+00
   -.440E+03 0.654E+02 -.154E+03   0.464E+03 -.718E+02 0.165E+03   -.240E+02 0.636E+01 -.104E+02
   0.299E+03 -.248E+03 0.386E+02   -.297E+03 0.280E+03 -.286E+02   -.253E+01 -.316E+02 -.100E+02
   0.199E+03 -.379E+03 -.232E+02   -.211E+03 0.398E+03 0.241E+02   0.116E+02 -.191E+02 -.100E+01
   -.337E+03 -.130E+03 -.664E+02   0.370E+03 0.137E+03 0.844E+02   -.328E+02 -.779E+01 -.180E+02
   -.430E+03 0.105E+03 -.215E+03   0.460E+03 -.923E+02 0.222E+03   -.302E+02 -.128E+02 -.717E+01
   0.192E+03 0.399E+03 0.176E+03   -.220E+03 -.418E+03 -.184E+03   0.285E+02 0.192E+02 0.851E+01
   0.210E+03 0.292E+03 0.113E+03   -.243E+03 -.304E+03 -.117E+03   0.325E+02 0.113E+02 0.442E+01
   0.406E+02 0.423E+03 0.192E+03   -.644E+02 -.443E+03 -.199E+03   0.240E+02 0.201E+02 0.631E+01
   -.573E+02 -.946E+02 -.352E+03   0.360E+02 0.983E+02 0.379E+03   0.214E+02 -.367E+01 -.269E+02
   -.103E+03 -.115E+03 -.494E+03   0.114E+03 0.119E+03 0.520E+03   -.111E+02 -.400E+01 -.263E+02
   0.198E+03 0.595E+02 -.351E+03   -.197E+03 -.824E+02 0.379E+03   -.914E+00 0.230E+02 -.278E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.278E+03   -.136E+02 0.197E+02 0.164E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.118E+03 -.326E+03   -.199E+02 0.123E+02 0.263E+02
   0.248E+03 0.854E+02 -.368E+03   -.248E+03 -.109E+03 0.396E+03   -.720E+00 0.239E+02 -.274E+02
   0.592E+02 0.144E+03 0.282E+03   -.375E+02 -.154E+03 -.300E+03   -.218E+02 0.106E+02 0.186E+02
   0.117E+03 0.229E+02 -.307E+03   -.115E+03 -.450E+02 0.333E+03   -.181E+01 0.222E+02 -.260E+02
   -.119E+03 -.450E+01 0.296E+03   0.114E+03 0.277E+02 -.319E+03   0.549E+01 -.233E+02 0.226E+02
   -.243E+03 -.235E+03 0.407E+03   0.264E+03 0.221E+03 -.435E+03   -.202E+02 0.137E+02 0.279E+02
   -.115E+03 -.109E+03 -.539E+03   0.125E+03 0.106E+03 0.564E+03   -.942E+01 0.302E+01 -.243E+02
   0.170E+03 0.423E+03 0.364E+03   -.160E+03 -.442E+03 -.384E+03   -.999E+01 0.186E+02 0.208E+02
   0.125E+03 0.679E+02 0.489E+03   -.129E+03 -.770E+02 -.515E+03   0.360E+01 0.910E+01 0.259E+02
   -.245E+03 -.421E+02 -.348E+03   0.251E+03 0.229E+02 0.372E+03   -.604E+01 0.193E+02 -.242E+02
   0.246E+03 -.236E+02 0.564E+03   -.252E+03 0.165E+02 -.590E+03   0.518E+01 0.709E+01 0.255E+02
   0.486E+02 -.875E+02 0.365E+03   -.633E+02 0.730E+02 -.392E+03   0.147E+02 0.145E+02 0.277E+02
   -.942E+02 0.122E+03 -.246E+03   0.114E+03 -.107E+03 0.262E+03   -.196E+02 -.154E+02 -.160E+02
   -.364E+03 0.847E+01 -.381E+03   0.374E+03 -.275E+02 0.404E+03   -.988E+01 0.191E+02 -.230E+02
   0.118E+02 -.342E+02 0.800E+02   -.643E+01 0.248E+02 -.569E+02   -.538E+01 0.942E+01 -.232E+02
   0.313E+02 -.149E+02 -.583E+01   -.257E+02 0.628E+01 0.275E+01   -.557E+01 0.861E+01 0.309E+01
   0.192E+03 0.235E+03 0.245E+02   -.207E+03 -.245E+03 0.147E+01   0.148E+02 0.981E+01 -.260E+02
   -.238E+03 -.726E+02 -.870E+02   0.246E+03 0.768E+02 0.600E+02   -.826E+01 -.417E+01 0.271E+02
   0.246E+03 0.291E+03 0.437E+02   -.254E+03 -.295E+03 -.179E+02   0.792E+01 0.452E+01 -.259E+02
   0.145E+03 0.171E+03 0.840E+02   -.157E+03 -.180E+03 -.601E+02   0.120E+02 0.916E+01 -.241E+02
   -.252E+03 -.249E+02 0.697E+02   0.274E+03 0.274E+02 -.498E+02   -.217E+02 -.242E+01 -.200E+02
   -.386E+03 -.619E+02 -.865E+02   0.395E+03 0.649E+02 0.589E+02   -.892E+01 -.298E+01 0.277E+02
   0.895E+02 -.171E+03 -.270E+02   -.852E+02 0.164E+03 0.282E+02   -.440E+01 0.718E+01 -.117E+01
   0.135E+03 0.479E+02 -.727E+02   -.127E+03 -.488E+02 0.461E+02   -.834E+01 0.913E+00 0.266E+02
   -.206E+03 0.262E+03 -.423E+02   0.221E+03 -.274E+03 0.437E+02   -.150E+02 0.121E+02 -.139E+01
   0.323E+03 0.430E+02 -.694E+02   -.323E+03 -.440E+02 0.440E+02   0.192E+00 0.983E+00 0.255E+02
   0.905E+02 0.211E+02 -.290E+02   -.882E+02 -.212E+02 0.379E+01   -.225E+01 0.899E-01 0.252E+02
   -.143E+03 0.250E+03 -.382E+02   0.152E+03 -.273E+03 0.173E+02   -.870E+01 0.231E+02 0.210E+02
   -.291E+03 0.397E+03 -.430E+02   0.303E+03 -.413E+03 0.439E+02   -.121E+02 0.156E+02 -.852E+00
   -.135E+03 -.119E+03 0.184E+02   0.134E+03 0.116E+03 0.840E+01   0.952E+00 0.323E+01 -.269E+02
   -.564E+02 -.125E+03 -.752E+02   0.563E+02 0.129E+03 0.530E+02   0.108E+00 -.311E+01 0.223E+02
   -.176E+03 -.268E+03 0.235E+02   0.176E+03 0.267E+03 0.539E+01   0.353E-01 0.149E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.534E+01 0.181E+02 0.754E+01   0.540E-12 -.966E-12 -.236E-11   0.527E+01 -.181E+02 -.724E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18692      3.86611      3.56498         0.035231     -0.042553      0.032069
     -1.50168     10.52660     10.47977         0.005515     -0.011519      0.031004
      5.39177      6.67566      6.09141        -0.042537      0.043572     -0.017596
      1.76238      5.49196     10.40389        -0.044666      0.016836      0.036509
      8.54771      1.56688      6.10955         0.016594     -0.021209     -0.041722
     -1.41865     10.74995      7.31082        -0.015190     -0.048809     -0.025930
      5.39044      6.66057      2.90183        -0.004064     -0.019227      0.000707
      1.54940      5.49800      7.28906        -0.012730      0.009814      0.005652
      8.49420      1.41298      2.99661        -0.002339      0.003494     -0.022138
     -1.41526      2.69426      1.56589         0.027833     -0.017192     -0.047477
     -1.41537      5.43072     10.49473        -0.001385      0.004016     -0.007215
      3.00573      8.22914      7.17931        -0.004432      0.002799     -0.007554
      5.40981      1.55846      6.23380         0.007799     -0.000920     -0.015108
     10.86625      0.21711     11.77366        -0.034389      0.009246      0.036342
     10.02719      4.19832      2.79873        -0.002762     -0.018551      0.009534
     -2.89640      8.12302      7.14995        -0.011925      0.029296      0.034434
      4.07473      3.94546      2.80835        -0.007518      0.019200     -0.012894
      5.28961      9.42343      1.65817         0.007306     -0.015235      0.000505
     -3.67230     11.94792      1.52643        -0.036941     -0.009690     -0.014042
      1.49298     10.83210     10.65835        -0.030923      0.018017     -0.020357
      8.51818      9.31982     11.83856        -0.004774     -0.014818     -0.000336
      1.72197      2.77722     11.73980        -0.018202     -0.032359      0.030289
      8.42605      6.73209      6.24479         0.008703     -0.009834      0.033631
     -1.50213      5.34704      7.31536         0.024137     -0.020665     -0.023118
      8.46995      9.34389      1.60921         0.012399     -0.007438     -0.023452
     -3.76668     12.03003     11.71232        -0.032482      0.007922     -0.021767
      5.46985      1.19971      3.00394         0.007158      0.015651     -0.026837
      5.39250      9.47150     11.77807         0.039463      0.017335      0.008764
      3.13220      8.19434     10.42361        -0.019352      0.006072      0.020929
     10.12756      4.12760      6.04542         0.039463     -0.055661     -0.014364
     -1.28319      2.65682     11.67921         0.020964     -0.059977     -0.001459
      1.58655     10.91957      7.38872        -0.038132      0.034328     -0.033763
     -3.01401      7.97687     10.39927        -0.018221     -0.007274      0.059048
      1.61001      2.57086      1.65185        -0.031439     -0.016839      0.016328
     10.86503      0.14680      1.70120        -0.061013     -0.026195      0.023589
      8.39275      6.76604      2.97758         0.007335     -0.071740     -0.113423
      3.79900      4.11814      6.03402        -0.004575     -0.020909      0.001088
     11.67967      1.27420      2.30137         0.038201      0.015503      0.015376
     -2.24010      9.16794     11.05933         0.006172      0.006497     -0.001604
      0.23258      5.86213     10.67406         0.066458     -0.002540      0.004033
     -1.91933      6.65631      6.71647        -0.004724      0.014748     -0.010269
      1.82831      6.98735      6.83571         0.008560      0.018682     -0.021377
      7.07875      1.96797      6.50930        -0.002890      0.007342      0.033012
      4.92539     10.80495     11.25716         0.003048     -0.019674      0.005170
      7.02963      9.69969      1.90877         0.000579     -0.008948      0.017929
     -4.81714     10.92526     11.56499        -0.002211      0.025186     -0.012510
      8.79144      2.93354      2.56120         0.005897     -0.004588     -0.011041
      4.55192      5.32070      6.62342        -0.000566      0.006219      0.010016
      5.00605      2.50379      2.35412         0.003136      0.024455      0.016895
      2.26130      9.24771     11.04928         0.019348      0.003423      0.005753
      0.17454     10.85511      6.77242         0.027739     -0.006296      0.016190
      9.27691      5.19059      6.66745        -0.015682      0.019656      0.014380
      0.11938      2.59121     11.06189        -0.033697      0.013592      0.013086
      2.18504      1.20265      2.05757         0.000966     -0.011292      0.025587
      6.99330      6.72674      2.35001        -0.012905      0.026214     -0.027027
     11.49752      4.06208      2.02211        -0.014828      0.002228     -0.017795
     -2.56904     11.73884     10.78134         0.032379     -0.012042      0.005946
     -1.91464      4.01092     11.35131        -0.001717      0.018948      0.013430
     -2.26186      4.16097      6.56965        -0.024934     -0.003593     -0.001018
      4.51570      7.94716      6.45576         0.012014     -0.040466      0.000846
      4.85274      0.16406      7.04989        -0.016794      0.002637      0.014410
      4.60092      8.31109     11.02727         0.003142      0.009616      0.012050
      4.74460      8.04203      2.47126         0.018927      0.031359     -0.020586
     -2.16826     12.03274      2.39520        -0.019780     -0.031374     -0.006926
     -4.49552      7.97038      6.67376         0.016023     -0.008977     -0.001171
      2.36844      4.25934     11.19193        -0.020312     -0.013665      0.015061
      2.45994      3.68960      2.22992         0.030517      0.037097     -0.021149
      9.28333      0.10231     11.25017         0.000677     -0.015090     -0.003533
      8.97316      8.19637      2.57592        -0.025243     -0.019322     -0.009556
      9.09233      0.28085      6.98726         0.004564     -0.019952      0.023019
      2.30229      4.33186      6.40144        -0.000741     -0.005558      0.001309
     -4.48688      8.16600     10.75714         0.022865      0.003451     -0.020842
      9.37455      0.32630      2.15060         0.032098      0.000859     -0.024858
      0.20508      2.68576      2.21304         0.004378      0.025953     -0.011373
     -0.13352     10.73395     11.21852        -0.012220      0.004608     -0.002645
     -2.49401      6.69978     11.02833        -0.009519      0.021762     -0.006940
     -0.02374      5.04805      7.00812         0.002099      0.002943      0.005514
      2.43560      9.83779      6.76006         0.016358     -0.029939     -0.001170
      4.30113      2.84968      6.68073         0.013509     -0.005316      0.009620
      6.83830      9.20287     11.41778        -0.042218     -0.000523     -0.006660
      4.43210     10.82049      2.24081        -0.001708      0.006956     -0.010339
      2.59068      1.34018     11.24785        -0.006992     -0.008757     -0.008799
      9.28295      5.73794      2.32976        -0.027761      0.100989      0.005729
      6.81054      6.61197      6.77916         0.049554     -0.002315      0.039017
      6.96491      0.96227      2.62319        -0.042302      0.007145      0.007329
     -2.06228      9.50655      6.57830         0.016357      0.024439      0.015329
      2.70620      6.79125     10.85762         0.012113      0.025733      0.024084
      4.74383      5.39136      2.20022         0.006725     -0.012698      0.005924
     11.73040      1.59591     11.15387         0.017107      0.004932      0.013059
     -4.46319     10.43216      1.85349        -0.001614      0.027755      0.000175
      9.66865      2.72377      6.49770         0.004008      0.024588      0.001928
     -1.17378      2.46807     13.18278         0.003707     -0.003719     -0.067319
     -1.33831     10.43745      8.89991         0.000300     -0.003259     -0.002350
     -1.78700      5.17116      8.77994         0.007638      0.008974      0.037031
      3.25341      8.29170      8.93306        -0.014182      0.000101     -0.002730
      5.29042      1.22664      4.50071         0.031581      0.002039     -0.001006
      5.13735      9.29176     13.25797        -0.001885      0.002513     -0.068049
     -3.25464     12.06978     13.14740        -0.022399      0.048872     -0.027747
     10.27129      4.21209      4.55871         0.014935      0.007946      0.008916
      5.48909      6.50657      4.49090        -0.010303     -0.002410     -0.009359
     -2.78157      8.00343      8.91751         0.026412     -0.009399     -0.051953
      1.97061      5.25267      8.80995        -0.008540      0.016048      0.013813
      3.88974      4.04298      4.53827        -0.010705      0.003885     -0.003351
     10.90532      0.14967      0.19493         0.024698     -0.015105     -0.030702
      8.63824      8.82245      0.19084        -0.007688      0.003237      0.037990
      8.77882      1.16145      4.56220        -0.006282     -0.012696      0.046724
      1.52856     10.81407      8.88395         0.012152      0.001119      0.002967
      1.61027      2.67109      0.13640        -0.000236     -0.037508     -0.008523
      8.39817      6.71687      4.46360         0.026725      0.017791      0.103758
 -----------------------------------------------------------------------------------
    total drift:                               -0.069977      0.019202      0.299203


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41230789 eV

  energy  without entropy=    -1006.41230789  energy(sigma->0) =    -1006.41230789
 
 d Force = 0.5111660E-03[-0.520E-03, 0.154E-02]  d Energy = 0.1043460E-02-0.532E-03
 d Force = 0.1189610E+01[ 0.119E+01, 0.119E+01]  d Ewald  = 0.3099273E+01-0.191E+01


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


    POTLOK:  cpu time      2.2206: real time      2.2265


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


 stress matrix after NEB project (eV)
     -0.22653      0.06564      0.22832
      0.06589     -0.30814      0.13222
      0.22891      0.13094     -0.30301
  FORCES: max atom, RMS     0.134407    0.041498
  FORCE total and by dimension    0.433247    0.113423
  Stress total and by dimension    0.621198    0.308135


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


    WAVPRE:  cpu time      0.0182: real time      0.0184
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0019: real time      0.0020

 real space projection operators:
  total allocation   :      43020.47 KBytes
  max/ min on nodes  :       1483.08        917.23

    ORTHCH:  cpu time      0.1735: real time      0.1742
    POTLOK:  cpu time      2.3148: real time      2.3208
    EDDIAG:  cpu time      0.4730: real time      0.4742
     LOOP+:  cpu time    321.0877: real time    321.9273


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.4594: real time      2.4662
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4666: real time      2.4734

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.7616288E-02  (-0.2713748E+00)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714166 magnetization       0.0301297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64051.97795468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58784978
  PAW double counting   =     84724.49878061   -92158.00841155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.88160166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40469170 eV

  energy without entropy =    -1006.40469170  energy(sigma->0) =    -1006.40469170


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




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


    TRIAL :  cpu time      3.0344: real time      3.0427
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0356: real time      3.0443

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.8451072E-02  (-0.8451071E-02)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714166 magnetization       0.0301297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64051.97795468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58784978
  PAW double counting   =     84724.49878061   -92158.00841155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.89005273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41314277 eV

  energy without entropy =    -1006.41314277  energy(sigma->0) =    -1006.41314277


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




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


    TRIAL :  cpu time      3.3490: real time      3.3579
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3500: real time      3.3593

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.5964518E-03  (-0.5964527E-03)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714166 magnetization       0.0301297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64051.97795468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58784978
  PAW double counting   =     84724.49878061   -92158.00841155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.89064918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41373923 eV

  energy without entropy =    -1006.41373923  energy(sigma->0) =    -1006.41373923


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




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


    TRIAL :  cpu time      3.4977: real time      3.5072
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4993: real time      3.5092

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.4340972E-04  (-0.4340896E-04)
 number of electron     771.0000143 magnetization       1.0000000
 augmentation part      164.1714166 magnetization       0.0301297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64051.97795468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58784978
  PAW double counting   =     84724.49878061   -92158.00841155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.89069259
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41378264 eV

  energy without entropy =    -1006.41378264  energy(sigma->0) =    -1006.41378264


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




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


    TRIAL :  cpu time      3.4594: real time      3.4686
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      3.6045: real time      3.6163

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.6810325E-05  (-0.6808365E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1717360 magnetization       0.0315290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64051.97795468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58784978
  PAW double counting   =     84724.49878061   -92158.00841155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21616.89069940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41378945 eV

  energy without entropy =    -1006.41378945  energy(sigma->0) =    -1006.41378945


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




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


    POTLOK:  cpu time      0.4292: real time      0.4306
    SETDIJ:  cpu time      1.7788: real time      1.7834
    TRIAL :  cpu time      1.7138: real time      1.7184
    CORREC:  cpu time      3.0652: real time      3.0735
    CHARGE:  cpu time      0.1381: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1262: real time      7.1459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9365213E-03  (-0.2963018E-03)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1760307 magnetization       0.0316730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64042.32666577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.06205701
  PAW double counting   =     84738.38503621   -92172.13365894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77626724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41285292 eV

  energy without entropy =    -1006.41285292  energy(sigma->0) =    -1006.41285292


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4168
    SETDIJ:  cpu time      1.7999: real time      1.8046
    TRIAL :  cpu time      1.7878: real time      1.7930
    CORREC:  cpu time     12.5333: real time     12.5671
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time     16.6802: real time     16.7255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2933577E-03  (-0.2154358E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1793284 magnetization       0.0323375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64043.27966638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10351370
  PAW double counting   =     84739.02802102   -92173.16997095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.47168947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41314628 eV

  energy without entropy =    -1006.41314628  energy(sigma->0) =    -1006.41314628


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4469
    SETDIJ:  cpu time      1.8110: real time      1.8158
    TRIAL :  cpu time      1.9421: real time      1.9473
    CORREC:  cpu time      3.1291: real time      3.1378
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4668: real time      7.4876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6398736E-03  (-0.2085887E-03)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1818433 magnetization       0.0318935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64046.48894521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31288242
  PAW double counting   =     84733.54898188   -92167.40006868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.76328236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41378616 eV

  energy without entropy =    -1006.41378616  energy(sigma->0) =    -1006.41378616


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4137: real time      0.4147
    SETDIJ:  cpu time      1.8205: real time      1.8253
    TRIAL :  cpu time      1.7101: real time      1.7150
    CORREC:  cpu time      3.0687: real time      3.0770
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1523: real time      7.1718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2329066E-03  (-0.9103812E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1857003 magnetization       0.0313843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.45601209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38058430
  PAW double counting   =     84731.20958711   -92164.92144899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.00337519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41401906 eV

  energy without entropy =    -1006.41401906  energy(sigma->0) =    -1006.41401906


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




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


    POTLOK:  cpu time      0.4172: real time      0.4182
    SETDIJ:  cpu time      1.8253: real time      1.8301
    TRIAL :  cpu time      1.8114: real time      1.8168
    CORREC:  cpu time      3.0834: real time      3.0917
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2765: real time      7.2967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9103955E-04  (-0.6142781E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1880975 magnetization       0.0310619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.92571202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40649770
  PAW double counting   =     84730.73302080   -92164.57329704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.43126535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41411010 eV

  energy without entropy =    -1006.41411010  energy(sigma->0) =    -1006.41411010


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4162
    SETDIJ:  cpu time      1.8288: real time      1.8334
    TRIAL :  cpu time      1.7759: real time      1.7810
    CORREC:  cpu time      3.2249: real time      3.2335
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3876: real time      7.4080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5697824E-04  (-0.6148354E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1885172 magnetization       0.0310550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.81274494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39896526
  PAW double counting   =     84730.75161025   -92164.64586748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.48277596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41416708 eV

  energy without entropy =    -1006.41416708  energy(sigma->0) =    -1006.41416708


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4274
    SETDIJ:  cpu time      1.8439: real time      1.8487
    TRIAL :  cpu time      1.9696: real time      1.9752
    CORREC:  cpu time      3.1750: real time      3.1835
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5541: real time      7.5747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4672134E-04  (-0.1355184E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1872222 magnetization       0.0312053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.56974560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38294093
  PAW double counting   =     84731.08078824   -92164.97475154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.71009165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41421380 eV

  energy without entropy =    -1006.41421380  energy(sigma->0) =    -1006.41421380


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4371
    SETDIJ:  cpu time      1.8301: real time      1.8347
    TRIAL :  cpu time      1.7096: real time      1.7145
    CORREC:  cpu time      3.0887: real time      3.0970
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2036: real time      7.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4676636E-05  (-0.9503533E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1857296 magnetization       0.0312656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.55929635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38044490
  PAW double counting   =     84731.35392538   -92165.23350313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.73243509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41421848 eV

  energy without entropy =    -1006.41421848  energy(sigma->0) =    -1006.41421848


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4132: real time      0.4144
    SETDIJ:  cpu time      1.8140: real time      1.8187
    TRIAL :  cpu time      1.7555: real time      1.7602
    CORREC:  cpu time      3.0877: real time      3.0963
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2097: real time      7.2295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4595597E-05  (-0.7493581E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1848887 magnetization       0.0312804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.46058515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37448818
  PAW double counting   =     84731.51346166   -92165.34560653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87262705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41422307 eV

  energy without entropy =    -1006.41422307  energy(sigma->0) =    -1006.41422307


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4173
    SETDIJ:  cpu time      1.8452: real time      1.8500
    TRIAL :  cpu time      1.7284: real time      1.7334
    CORREC:  cpu time      3.2451: real time      3.2539
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3798: real time      7.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3747729E-05  (-0.7792366E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1838357 magnetization       0.0312822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.42489965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37122936
  PAW double counting   =     84731.70354951   -92165.52942660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.91132524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41422682 eV

  energy without entropy =    -1006.41422682  energy(sigma->0) =    -1006.41422682


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4788: real time      0.4802
    SETDIJ:  cpu time      1.8359: real time      1.8405
    TRIAL :  cpu time      1.8286: real time      1.8338
    CORREC:  cpu time      3.1850: real time      3.1936
    CHARGE:  cpu time      0.1399: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4689: real time      7.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6242408E-05  (-0.6534712E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1832484 magnetization       0.0312650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.33578153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36572957
  PAW double counting   =     84731.84188094   -92165.64043111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.02227674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41423306 eV

  energy without entropy =    -1006.41423306  energy(sigma->0) =    -1006.41423306


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4176
    SETDIJ:  cpu time      1.8437: real time      1.8485
    TRIAL :  cpu time      1.7207: real time      1.7256
    CORREC:  cpu time      3.1008: real time      3.1091
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2212: real time      7.2408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5367299E-05  (-0.7552925E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1822961 magnetization       0.0312557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.30203691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36271140
  PAW double counting   =     84731.99731659   -92165.79798430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.05089103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41423843 eV

  energy without entropy =    -1006.41423843  energy(sigma->0) =    -1006.41423843


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4119: real time      0.4129
    SETDIJ:  cpu time      1.8301: real time      1.8348
    TRIAL :  cpu time      1.8323: real time      1.8375
    CORREC:  cpu time      3.1488: real time      3.1573
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.3646: real time      7.3847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8330942E-05  (-0.6020409E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1819875 magnetization       0.0312323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.20424265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35697905
  PAW double counting   =     84732.09622896   -92165.86989055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.16996738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41424676 eV

  energy without entropy =    -1006.41424676  energy(sigma->0) =    -1006.41424676


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4180
    SETDIJ:  cpu time      1.8491: real time      1.8537
    TRIAL :  cpu time      1.7525: real time      1.7575
    CORREC:  cpu time      3.2090: real time      3.2175
    CHARGE:  cpu time      0.1448: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3733: real time      7.3935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6146205E-05  (-0.1105936E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1805243 magnetization       0.0312266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.20274020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35559551
  PAW double counting   =     84732.23548468   -92166.02546331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.15377540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41425291 eV

  energy without entropy =    -1006.41425291  energy(sigma->0) =    -1006.41425291


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4809: real time      0.4820
    SETDIJ:  cpu time      1.9048: real time      1.9097
    TRIAL :  cpu time      1.9340: real time      1.9394
    CORREC:  cpu time      3.1792: real time      3.1878
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.6553: real time      7.6761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315850E-04  (-0.1867330E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1793361 magnetization       0.0311653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.03049259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34678273
  PAW double counting   =     84732.24971578   -92165.97561221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.38130559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41426607 eV

  energy without entropy =    -1006.41426607  energy(sigma->0) =    -1006.41426607


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4246: real time      0.4260
    SETDIJ:  cpu time      1.8394: real time      1.8442
    TRIAL :  cpu time      1.7105: real time      1.7152
    CORREC:  cpu time     12.5204: real time     12.5544
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time     16.6345: real time     16.6798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2132349E-04  (-0.1153156E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1788430 magnetization       0.0310868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64046.98423988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34160925
  PAW double counting   =     84732.53290695   -92166.27536683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.40584267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41428739 eV

  energy without entropy =    -1006.41428739  energy(sigma->0) =    -1006.41428739


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4391
    SETDIJ:  cpu time      1.8407: real time      1.8456
    TRIAL :  cpu time      1.9347: real time      1.9402
    CORREC:  cpu time      3.3349: real time      3.3449
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.6929: real time      7.7149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6390241E-05  (-0.2623292E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1783923 magnetization       0.0310914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.06126121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34481167
  PAW double counting   =     84732.44203414   -92166.20835094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.30817324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41429378 eV

  energy without entropy =    -1006.41429378  energy(sigma->0) =    -1006.41429378


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4343
    SETDIJ:  cpu time      1.8427: real time      1.8471
    TRIAL :  cpu time      1.7881: real time      1.7926
    CORREC:  cpu time      3.1492: real time      3.1568
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3524: real time      7.3706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2627540E-04  (-0.3135877E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1781221 magnetization       0.0310867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.00468305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34279587
  PAW double counting   =     84732.36717973   -92166.09821119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.39804722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41432006 eV

  energy without entropy =    -1006.41432006  energy(sigma->0) =    -1006.41432006


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4139
    SETDIJ:  cpu time      1.8078: real time      1.8121
    TRIAL :  cpu time      1.7053: real time      1.7097
    CORREC:  cpu time      3.0990: real time      3.1065
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1645: real time      7.1821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536850E-05  (-0.3184189E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1777551 magnetization       0.0310707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64046.99647010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34264270
  PAW double counting   =     84732.33493036   -92166.05265452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.41941684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41432259 eV

  energy without entropy =    -1006.41432259  energy(sigma->0) =    -1006.41432259


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.8363: real time      1.8407
    TRIAL :  cpu time      1.7781: real time      1.7826
    CORREC:  cpu time      3.0689: real time      3.0764
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2381: real time      7.2560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2497793E-05  (-0.3002024E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1776405 magnetization       0.0310594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.01394011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34359825
  PAW double counting   =     84732.30466221   -92166.01348946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.41180179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41432509 eV

  energy without entropy =    -1006.41432509  energy(sigma->0) =    -1006.41432509


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




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4148
    SETDIJ:  cpu time      1.8182: real time      1.8225
    TRIAL :  cpu time      1.7922: real time      1.7967
    CORREC:  cpu time      3.1800: real time      3.1877
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.3600: real time      7.3783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2776374E-05  (-0.4340379E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1772790 magnetization       0.0310425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.02483420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34413646
  PAW double counting   =     84732.28680864   -92165.99491361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.40217096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41432787 eV

  energy without entropy =    -1006.41432787  energy(sigma->0) =    -1006.41432787


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




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.8285: real time      1.8328
    TRIAL :  cpu time      1.8718: real time      1.8764
    CORREC:  cpu time      3.1178: real time      3.1255
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3995: real time      7.4180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4696034E-05  (-0.2650246E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1771480 magnetization       0.0310456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.03935514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34506257
  PAW double counting   =     84732.22035917   -92165.91983010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.39721486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41433256 eV

  energy without entropy =    -1006.41433256  energy(sigma->0) =    -1006.41433256


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




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4154
    SETDIJ:  cpu time      1.8250: real time      1.8294
    TRIAL :  cpu time      1.7126: real time      1.7169
    CORREC:  cpu time      3.0820: real time      3.0895
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1735: real time      7.1914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2416884E-05  (-0.2626792E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1769203 magnetization       0.0310387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.04271697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34537646
  PAW double counting   =     84732.19353871   -92165.88856148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.39861750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41433498 eV

  energy without entropy =    -1006.41433498  energy(sigma->0) =    -1006.41433498


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




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4141: real time      0.4151
    SETDIJ:  cpu time      1.8378: real time      1.8422
    TRIAL :  cpu time      1.7673: real time      1.7717
    CORREC:  cpu time      3.1360: real time      3.1437
    CHARGE:  cpu time      0.1407: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.2967: real time      7.3149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2510147E-05  (-0.2801987E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1767629 magnetization       0.0310267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.05389341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34610327
  PAW double counting   =     84732.14803396   -92165.83706200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.39416512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41433749 eV

  energy without entropy =    -1006.41433749  energy(sigma->0) =    -1006.41433749


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




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4220
    SETDIJ:  cpu time      1.8233: real time      1.8276
    TRIAL :  cpu time      1.7244: real time      1.7288
    CORREC:  cpu time      3.2013: real time      3.2122
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.3290: real time      7.3502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2866451E-05  (-0.3975569E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1763798 magnetization       0.0310195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.06256999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34661387
  PAW double counting   =     84732.11743594   -92165.80260931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.38985667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41434036 eV

  energy without entropy =    -1006.41434036  energy(sigma->0) =    -1006.41434036


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




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4770
    SETDIJ:  cpu time      1.8613: real time      1.8660
    TRIAL :  cpu time      1.8384: real time      1.8430
    CORREC:  cpu time      3.1172: real time      3.1248
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.4380: real time      7.4571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4312053E-05  (-0.7632338E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1755857 magnetization       0.0310170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.08236717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34789694
  PAW double counting   =     84732.03986786   -92165.71493874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.38144935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41434467 eV

  energy without entropy =    -1006.41434467  energy(sigma->0) =    -1006.41434467


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




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.8717: real time      1.8761
    TRIAL :  cpu time      1.7162: real time      1.7205
    CORREC:  cpu time      3.1565: real time      3.1642
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2993: real time      7.3172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8422212E-05  (-0.1534769E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1755580 magnetization       0.0310125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.12408824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35063585
  PAW double counting   =     84731.88191312   -92165.53498582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.36447380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435309 eV

  energy without entropy =    -1006.41435309  energy(sigma->0) =    -1006.41435309


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




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4232: real time      0.4242
    SETDIJ:  cpu time      1.8591: real time      1.8635
    TRIAL :  cpu time      1.7931: real time      1.7976
    CORREC:  cpu time      3.1635: real time      3.1712
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3781: real time      7.3963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458320E-05  (-0.5835251E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1754803 magnetization       0.0310063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.12841030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35086723
  PAW double counting   =     84731.87817726   -92165.53039797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.36123657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435455 eV

  energy without entropy =    -1006.41435455  energy(sigma->0) =    -1006.41435455


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




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4152
    SETDIJ:  cpu time      1.8379: real time      1.8423
    TRIAL :  cpu time      1.8252: real time      1.8298
    CORREC:  cpu time      3.2431: real time      3.2510
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4696: real time      7.4880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4886970E-06  (-0.5174337E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1753870 magnetization       0.0310012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.13395028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35121883
  PAW double counting   =     84731.86742618   -92165.51620870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.35948688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435504 eV

  energy without entropy =    -1006.41435504  energy(sigma->0) =    -1006.41435504


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




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4823
    SETDIJ:  cpu time      1.8541: real time      1.8585
    TRIAL :  cpu time      1.8291: real time      1.8337
    CORREC:  cpu time      3.1667: real time      3.1745
    CHARGE:  cpu time      0.1461: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4780: real time      7.4969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923189E-06  (-0.3941228E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1752998 magnetization       0.0310029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.14539753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35185691
  PAW double counting   =     84731.85718506   -92165.50317576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.35146982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435533 eV

  energy without entropy =    -1006.41435533  energy(sigma->0) =    -1006.41435533


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




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4274
    SETDIJ:  cpu time      1.8254: real time      1.8297
    TRIAL :  cpu time      1.7071: real time      1.7114
    CORREC:  cpu time      3.0682: real time      3.0757
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1670: real time      7.1848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2771558E-06  (-0.1785539E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1752907 magnetization       0.0310026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.14543621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35194877
  PAW double counting   =     84731.84640036   -92165.48793503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.35597930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435561 eV

  energy without entropy =    -1006.41435561  energy(sigma->0) =    -1006.41435561


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




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4145
    SETDIJ:  cpu time      1.8218: real time      1.8261
    TRIAL :  cpu time      1.7920: real time      1.7965
    CORREC:  cpu time      3.2034: real time      3.2112
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3703: real time      7.3884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5264883E-07  (-0.6119987E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1749816 magnetization       0.0310008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.15492135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35236756
  PAW double counting   =     84731.85140185   -92165.49486999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.34497944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435555 eV

  energy without entropy =    -1006.41435555  energy(sigma->0) =    -1006.41435555


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




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4163
    SETDIJ:  cpu time      1.8554: real time      1.8598
    TRIAL :  cpu time      1.7449: real time      1.7493
    CORREC:  cpu time      3.1014: real time      3.1090
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.2662: real time      7.2840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118635E-05  (-0.2752694E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1750637 magnetization       0.0310009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.14255183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35208166
  PAW double counting   =     84731.81490535   -92165.44008879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.37534888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435667 eV

  energy without entropy =    -1006.41435667  energy(sigma->0) =    -1006.41435667


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




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.8637: real time      1.8681
    TRIAL :  cpu time      1.9694: real time      1.9743
    CORREC:  cpu time      3.2152: real time      3.2231
    CHARGE:  cpu time      0.1413: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.6515: real time      7.6707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7881317E-07  (-0.2606463E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1750445 magnetization       0.0310003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.16482916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35297389
  PAW double counting   =     84731.83791473   -92165.47285735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.34420467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435675 eV

  energy without entropy =    -1006.41435675  energy(sigma->0) =    -1006.41435675


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




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.8284: real time      1.8327
    TRIAL :  cpu time      1.7779: real time      1.7823
    CORREC:  cpu time      3.0808: real time      3.0884
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.2712: real time      7.2889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2085580E-06  (-0.5483453E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1747083 magnetization       0.0309965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.18429728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35381732
  PAW double counting   =     84731.85098671   -92165.49019682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.32131269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435696 eV

  energy without entropy =    -1006.41435696  energy(sigma->0) =    -1006.41435696


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




--------------------------------------- Iteration     10(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4152
    SETDIJ:  cpu time      1.8562: real time      1.8606
    TRIAL :  cpu time      1.9522: real time      1.9571
    CORREC:  cpu time      3.2238: real time      3.2316
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.5861: real time      7.6051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6297341E-06  (-0.4648652E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1748264 magnetization       0.0309964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.14317670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35230359
  PAW double counting   =     84731.79453875   -92165.40704655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.38762249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435759 eV

  energy without entropy =    -1006.41435759  energy(sigma->0) =    -1006.41435759


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




--------------------------------------- Iteration     10(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4148
    SETDIJ:  cpu time      1.8257: real time      1.8300
    TRIAL :  cpu time      1.8065: real time      1.8110
    CORREC:  cpu time      3.1077: real time      3.1168
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.3096: real time      7.3293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191220E-06  (-0.1088863E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1748343 magnetization       0.0309955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.17198172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35344598
  PAW double counting   =     84731.82566505   -92165.45138927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.34674355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435771 eV

  energy without entropy =    -1006.41435771  energy(sigma->0) =    -1006.41435771


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




--------------------------------------- Iteration     10(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4859
    SETDIJ:  cpu time      1.8268: real time      1.8314
    TRIAL :  cpu time      1.8339: real time      1.8392
    CORREC:  cpu time      3.2224: real time      3.2309
    CHARGE:  cpu time      0.1450: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.5135: real time      7.5344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3988680E-07  (-0.4265956E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1745493 magnetization       0.0309877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.18303703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35390881
  PAW double counting   =     84731.83524379   -92165.46431505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.33280399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435767 eV

  energy without entropy =    -1006.41435767  energy(sigma->0) =    -1006.41435767


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




--------------------------------------- Iteration     10(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4414
    SETDIJ:  cpu time      1.8464: real time      1.8513
    TRIAL :  cpu time      1.7659: real time      1.7711
    CORREC:  cpu time      3.0665: real time      3.0748
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2581: real time      7.2778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5015318E-06  (-0.5171685E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1743844 magnetization       0.0309791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.17134581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35359446
  PAW double counting   =     84731.80873103   -92165.42162206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.36036160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435817 eV

  energy without entropy =    -1006.41435817  energy(sigma->0) =    -1006.41435817


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




--------------------------------------- Iteration     10(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4145: real time      0.4155
    SETDIJ:  cpu time      1.8425: real time      1.8474
    TRIAL :  cpu time      1.7822: real time      1.7873
    CORREC:  cpu time      3.1699: real time      3.1785
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.3591: real time      7.3795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3094174E-06  (-0.1111822E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1743677 magnetization       0.0309766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.19206189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35457954
  PAW double counting   =     84731.81676551   -92165.42771467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.34257276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435848 eV

  energy without entropy =    -1006.41435848  energy(sigma->0) =    -1006.41435848


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




--------------------------------------- Iteration     10(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4172: real time      0.4185
    SETDIJ:  cpu time      1.8125: real time      1.8171
    TRIAL :  cpu time      1.7438: real time      1.7488
    CORREC:  cpu time      3.1955: real time      3.2040
    CHARGE:  cpu time      0.1493: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.3191: real time      7.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702574E-07  (-0.2077375E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1742559 magnetization       0.0309701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.20066369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35495432
  PAW double counting   =     84731.82310819   -92165.43559923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.33280388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435850 eV

  energy without entropy =    -1006.41435850  energy(sigma->0) =    -1006.41435850


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




--------------------------------------- Iteration     10(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4958
    SETDIJ:  cpu time      1.8239: real time      1.8287
    TRIAL :  cpu time      1.9449: real time      1.9504
    CORREC:  cpu time      3.2901: real time      3.2989
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.6933: real time      7.7141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197194E-06  (-0.1166464E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1742195 magnetization       0.0309690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.20406819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35516896
  PAW double counting   =     84731.81954346   -92165.42785519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.33379355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435872 eV

  energy without entropy =    -1006.41435872  energy(sigma->0) =    -1006.41435872


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




--------------------------------------- Iteration     10(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4360
    SETDIJ:  cpu time      1.8813: real time      1.8863
    TRIAL :  cpu time      1.7128: real time      1.7174
    CORREC:  cpu time      3.0569: real time      3.0654
    CHARGE:  cpu time      0.1403: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.2271: real time      7.2473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6576010E-07  (-0.3134750E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1740753 magnetization       0.0309627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.20746775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35533758
  PAW double counting   =     84731.82008239   -92165.42766115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.33129565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435878 eV

  energy without entropy =    -1006.41435878  energy(sigma->0) =    -1006.41435878


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




--------------------------------------- Iteration     10(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      1.8198: real time      1.8246
    TRIAL :  cpu time      1.7150: real time      1.7197
    CORREC:  cpu time      3.1733: real time      3.1824
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2943: real time      7.3144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2720481E-06  (-0.1539921E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1740019 magnetization       0.0309579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.21656607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35581713
  PAW double counting   =     84731.81854684   -92165.42207664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.32672612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435905 eV

  energy without entropy =    -1006.41435905  energy(sigma->0) =    -1006.41435905


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




--------------------------------------- Iteration     10(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4119: real time      0.4129
    SETDIJ:  cpu time      1.8167: real time      1.8215
    TRIAL :  cpu time      1.7227: real time      1.7278
    CORREC:  cpu time      3.1879: real time      3.1965
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.3110: real time      7.3308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393346E-06  (-0.2240932E-06)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738821 magnetization       0.0309516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.21548509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35581544
  PAW double counting   =     84731.81330196   -92165.41316388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.33147343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435919 eV

  energy without entropy =    -1006.41435919  energy(sigma->0) =    -1006.41435919


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




--------------------------------------- Iteration     10(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4683: real time      0.4714
    SETDIJ:  cpu time      1.8310: real time      1.8353
    TRIAL :  cpu time      1.9587: real time      1.9636
    CORREC:  cpu time      3.2341: real time      3.2420
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6516: real time      7.6727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504523E-06  (-0.8011969E-07)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738712 magnetization       0.0309512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.21982311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35607694
  PAW double counting   =     84731.80927728   -92165.40478283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.33175342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435934 eV

  energy without entropy =    -1006.41435934  energy(sigma->0) =    -1006.41435934


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




--------------------------------------- Iteration     10(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4389
    SETDIJ:  cpu time      1.8127: real time      1.8170
    TRIAL :  cpu time      1.7177: real time      1.7220
    CORREC:  cpu time      3.0906: real time      3.0982
    EDDIAG:  cpu time      0.4712: real time      0.4724
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.6676: real time      7.6867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4947651E-09  (-0.5939253E-07)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738416 magnetization       0.0309480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.82223194
  Ewald energy   TEWEN  =     -5720.72242774
  -Hartree energ DENC   =    -64047.22382385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35625873
  PAW double counting   =     84731.81156742   -92165.40762723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.32738021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41435934 eV

  energy without entropy =    -1006.41435934  energy(sigma->0) =    -1006.41435934


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


  average scaling for gradient   0.5451


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5322       2 -52.8066       3 -52.0601       4 -52.4943       5 -53.3527
       6 -52.1476       7 -52.2896       8 -53.2041       9 -53.4611      10-104.5618
      11-105.3522      12-105.1255      13-105.1200      14-104.7222      15-105.0616
      16-104.4590      17-105.2256      18-105.5476      19-105.7950      20-104.6031
      21-106.0655      22-105.0675      23-104.4792      24 -85.6524      25 -85.5702
      26 -85.1274      27 -85.0854      28 -85.3889      29 -85.4279      30 -85.6478
      31 -84.2914      32 -85.0804      33 -84.9195      34 -84.4156      35 -84.8763
      36 -85.4184      37 -85.1016      38-124.8705      39-125.7581      40-124.0612
      41-125.3144      42-124.2454      43-124.2779      44-125.2175      45-125.5774
      46-125.4237      47-125.0001      48-125.5818      49-125.1973      50-125.2173
      51-125.5580      52-125.3237      53-124.6067      54-124.8833      55-125.8687
      56-122.6085      57-125.7810      58-124.6402      59-126.7812      60-123.6070
      61-123.6251      62-126.5906      63-123.8589      64-125.1296      65-122.3403
      66-123.7786      67-124.6253      68-122.4764      69-126.6761      70-125.8124
      71-125.8062      72-125.2186      73-125.8083      74-124.5646      75-123.8840
      76-125.0066      77-126.2532      78-125.0499      79-125.0746      80-125.5321
      81-125.0479      82-125.0904      83-125.3106      84-123.4993      85-125.9718
      86-123.5537      87-125.8609      88-123.8406      89-124.5271      90-125.6040
      91-126.2584      92-124.6052      93-124.8005      94-125.5138      95-125.3501
      96-125.1259      97-125.4793      98-125.3371      99-125.5023     100-124.5776
     101-124.9623     102-124.9819     103-125.1904     104-124.9933     105-125.6527
     106-125.3931     107-125.0650     108-124.7753     109-125.2695
 
 
 
 E-fermi :   1.2246     XC(G=0):  -6.8377     alpha+bet : -6.3207

 Fermi energy:         1.2246436474

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4097      1.00000
      2    -139.2989      1.00000
      3    -139.1487      1.00000
      4    -138.7422      1.00000
      5    -138.4339      1.00000
      6    -138.2232      1.00000
      7    -138.0814      1.00000
      8    -137.9929      1.00000
      9    -113.8810      1.00000
     10    -106.8893      1.00000
     11    -106.6203      1.00000
     12    -106.3734      1.00000
     13    -106.1762      1.00000
     14    -106.0475      1.00000
     15    -105.9497      1.00000
     16    -105.9433      1.00000
     17    -105.8920      1.00000
     18    -105.8861      1.00000
     19    -105.5459      1.00000
     20    -105.4244      1.00000
     21    -105.3840      1.00000
     22    -105.3024      1.00000
     23    -105.2829      1.00000
     24     -93.6482      1.00000
     25     -93.6327      1.00000
     26     -93.6053      1.00000
     27     -93.5468      1.00000
     28     -93.5313      1.00000
     29     -93.4730      1.00000
     30     -93.4040      1.00000
     31     -93.3679      1.00000
     32     -93.3243      1.00000
     33     -92.9933      1.00000
     34     -92.9675      1.00000
     35     -92.9100      1.00000
     36     -92.6926      1.00000
     37     -92.6539      1.00000
     38     -92.6032      1.00000
     39     -92.4959      1.00000
     40     -92.4291      1.00000
     41     -92.3885      1.00000
     42     -92.3512      1.00000
     43     -92.3039      1.00000
     44     -92.2635      1.00000
     45     -92.2338      1.00000
     46     -92.2076      1.00000
     47     -92.1543      1.00000
     48     -69.8506      1.00000
     49     -69.8009      1.00000
     50     -69.7205      1.00000
     51     -66.6318      1.00000
     52     -66.6194      1.00000
     53     -66.6046      1.00000
     54     -66.3656      1.00000
     55     -66.3444      1.00000
     56     -66.3362      1.00000
     57     -66.1305      1.00000
     58     -66.1076      1.00000
     59     -66.0662      1.00000
     60     -65.9363      1.00000
     61     -65.9018      1.00000
     62     -65.8766      1.00000
     63     -65.8058      1.00000
     64     -65.7873      1.00000
     65     -65.7390      1.00000
     66     -65.7200      1.00000
     67     -65.7069      1.00000
     68     -65.6735      1.00000
     69     -65.6690      1.00000
     70     -65.6537      1.00000
     71     -65.6498      1.00000
     72     -65.6451      1.00000
     73     -65.6365      1.00000
     74     -65.6307      1.00000
     75     -65.6277      1.00000
     76     -65.5831      1.00000
     77     -65.5564      1.00000
     78     -65.3158      1.00000
     79     -65.2877      1.00000
     80     -65.2164      1.00000
     81     -65.2051      1.00000
     82     -65.1601      1.00000
     83     -65.1439      1.00000
     84     -65.1323      1.00000
     85     -65.0930      1.00000
     86     -65.0872      1.00000
     87     -65.0684      1.00000
     88     -65.0595      1.00000
     89     -65.0445      1.00000
     90     -65.0139      1.00000
     91     -64.9587      1.00000
     92     -64.9470      1.00000
     93     -25.4775      1.00000
     94     -25.3822      1.00000
     95     -25.2464      1.00000
     96     -24.5894      1.00000
     97     -24.5406      1.00000
     98     -24.5216      1.00000
     99     -24.4563      1.00000
    100     -24.3805      1.00000
    101     -24.2886      1.00000
    102     -24.2621      1.00000
    103     -24.1997      1.00000
    104     -24.1088      1.00000
    105     -23.7717      1.00000
    106     -23.6320      1.00000
    107     -23.2551      1.00000
    108     -22.9152      1.00000
    109     -22.8766      1.00000
    110     -22.8077      1.00000
    111     -22.7420      1.00000
    112     -22.6567      1.00000
    113     -22.6283      1.00000
    114     -22.4800      1.00000
    115     -22.4373      1.00000
    116     -22.4123      1.00000
    117     -22.3850      1.00000
    118     -22.3298      1.00000
    119     -22.2744      1.00000
    120     -22.2561      1.00000
    121     -22.1661      1.00000
    122     -22.1561      1.00000
    123     -22.1452      1.00000
    124     -22.1097      1.00000
    125     -22.0961      1.00000
    126     -22.0597      1.00000
    127     -21.9948      1.00000
    128     -21.9577      1.00000
    129     -21.9417      1.00000
    130     -21.9122      1.00000
    131     -21.8926      1.00000
    132     -21.8776      1.00000
    133     -21.8657      1.00000
    134     -21.7874      1.00000
    135     -21.7559      1.00000
    136     -21.7364      1.00000
    137     -21.6861      1.00000
    138     -21.6842      1.00000
    139     -21.6409      1.00000
    140     -21.6331      1.00000
    141     -21.5665      1.00000
    142     -21.5057      1.00000
    143     -21.4672      1.00000
    144     -21.3574      1.00000
    145     -21.3133      1.00000
    146     -21.2935      1.00000
    147     -21.2720      1.00000
    148     -21.2036      1.00000
    149     -21.1561      1.00000
    150     -21.0966      1.00000
    151     -20.7135      1.00000
    152     -20.6974      1.00000
    153     -20.5690      1.00000
    154     -20.4830      1.00000
    155     -20.4340      1.00000
    156     -20.2143      1.00000
    157     -20.1791      1.00000
    158     -20.1082      1.00000
    159     -20.1002      1.00000
    160     -19.8684      1.00000
    161     -19.8113      1.00000
    162     -18.6904      1.00000
    163     -18.5561      1.00000
    164     -18.4049      1.00000
    165     -13.8720      1.00000
    166     -13.5159      1.00000
    167     -13.4113      1.00000
    168     -12.7341      1.00000
    169     -12.5424      1.00000
    170     -12.3816      1.00000
    171     -12.2467      1.00000
    172     -11.7110      1.00000
    173     -11.6124      1.00000
    174     -11.5620      1.00000
    175     -11.5158      1.00000
    176     -11.3072      1.00000
    177     -11.1559      1.00000
    178     -10.9171      1.00000
    179     -10.7775      1.00000
    180     -10.5879      1.00000
    181     -10.4689      1.00000
    182     -10.4279      1.00000
    183     -10.1687      1.00000
    184     -10.1316      1.00000
    185     -10.0669      1.00000
    186     -10.0155      1.00000
    187      -9.9339      1.00000
    188      -9.8648      1.00000
    189      -9.7981      1.00000
    190      -9.7336      1.00000
    191      -9.6713      1.00000
    192      -9.6140      1.00000
    193      -9.5870      1.00000
    194      -9.4878      1.00000
    195      -9.4209      1.00000
    196      -9.3864      1.00000
    197      -9.3163      1.00000
    198      -9.2071      1.00000
    199      -9.1624      1.00000
    200      -9.1427      1.00000
    201      -9.0685      1.00000
    202      -9.0272      1.00000
    203      -9.0000      1.00000
    204      -8.9445      1.00000
    205      -8.8717      1.00000
    206      -8.7808      1.00000
    207      -8.7377      1.00000
    208      -8.6823      1.00000
    209      -8.6527      1.00000
    210      -8.6103      1.00000
    211      -8.5530      1.00000
    212      -8.5466      1.00000
    213      -8.4866      1.00000
    214      -8.4573      1.00000
    215      -8.3875      1.00000
    216      -8.3285      1.00000
    217      -8.2354      1.00000
    218      -8.1799      1.00000
    219      -7.9367      1.00000
    220      -7.8869      1.00000
    221      -7.7295      1.00000
    222      -7.6866      1.00000
    223      -7.6677      1.00000
    224      -7.5120      1.00000
    225      -7.3880      1.00000
    226      -7.3523      1.00000
    227      -7.2433      1.00000
    228      -7.1955      1.00000
    229      -7.0143      1.00000
    230      -6.9091      1.00000
    231      -6.8659      1.00000
    232      -6.8499      1.00000
    233      -6.8080      1.00000
    234      -6.8035      1.00000
    235      -6.7051      1.00000
    236      -6.6943      1.00000
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    238      -6.5607      1.00000
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    240      -6.5373      1.00000
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    256      -6.0992      1.00000
    257      -6.0809      1.00000
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    260      -5.9742      1.00000
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    263      -5.8377      1.00000
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    291      -4.9004      1.00000
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    300      -4.6621      1.00000
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    304      -4.5628      1.00000
    305      -4.5245      1.00000
    306      -4.5050      1.00000
    307      -4.4696      1.00000
    308      -4.4552      1.00000
    309      -4.4382      1.00000
    310      -4.4059      1.00000
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    313      -4.3560      1.00000
    314      -4.3368      1.00000
    315      -4.3096      1.00000
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    319      -4.1475      1.00000
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    490       8.9184      0.00000
    491       8.9636      0.00000
    492       8.9792      0.00000
    493       9.0260      0.00000
    494       9.0447      0.00000
    495       9.1085      0.00000
    496       9.1222      0.00000
    497       9.1456      0.00000
    498       9.1721      0.00000
    499       9.1958      0.00000
    500       9.2198      0.00000
    501       9.2692      0.00000
    502       9.2893      0.00000
    503       9.3425      0.00000
    504       9.3510      0.00000
    505       9.3526      0.00000
    506       9.3999      0.00000
    507       9.4321      0.00000
    508       9.4571      0.00000
    509       9.4698      0.00000
    510       9.5240      0.00000
    511       9.5789      0.00000
    512       9.6048      0.00000
    513       9.6336      0.00000
    514       9.6766      0.00000
    515       9.6983      0.00000
    516       9.7779      0.00000
    517       9.8007      0.00000
    518       9.8222      0.00000
    519       9.8590      0.00000
    520       9.9050      0.00000
 Fermi energy:         1.2246436474

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4099      1.00000
      2    -139.2992      1.00000
      3    -139.1486      1.00000
      4    -138.7422      1.00000
      5    -138.4338      1.00000
      6    -138.2235      1.00000
      7    -138.0813      1.00000
      8    -137.9930      1.00000
      9    -113.8326      1.00000
     10    -106.8893      1.00000
     11    -106.6203      1.00000
     12    -106.3733      1.00000
     13    -106.1762      1.00000
     14    -106.0474      1.00000
     15    -105.9497      1.00000
     16    -105.9433      1.00000
     17    -105.8920      1.00000
     18    -105.8862      1.00000
     19    -105.5459      1.00000
     20    -105.4244      1.00000
     21    -105.3840      1.00000
     22    -105.3025      1.00000
     23    -105.2829      1.00000
     24     -93.6484      1.00000
     25     -93.6331      1.00000
     26     -93.6056      1.00000
     27     -93.5469      1.00000
     28     -93.5315      1.00000
     29     -93.4731      1.00000
     30     -93.4040      1.00000
     31     -93.3679      1.00000
     32     -93.3243      1.00000
     33     -92.9933      1.00000
     34     -92.9675      1.00000
     35     -92.9100      1.00000
     36     -92.6927      1.00000
     37     -92.6539      1.00000
     38     -92.6032      1.00000
     39     -92.4961      1.00000
     40     -92.4295      1.00000
     41     -92.3889      1.00000
     42     -92.3512      1.00000
     43     -92.3039      1.00000
     44     -92.2635      1.00000
     45     -92.2338      1.00000
     46     -92.2078      1.00000
     47     -92.1542      1.00000
     48     -69.7649      1.00000
     49     -69.7515      1.00000
     50     -69.6680      1.00000
     51     -66.6318      1.00000
     52     -66.6194      1.00000
     53     -66.6046      1.00000
     54     -66.3656      1.00000
     55     -66.3444      1.00000
     56     -66.3362      1.00000
     57     -66.1305      1.00000
     58     -66.1075      1.00000
     59     -66.0662      1.00000
     60     -65.9363      1.00000
     61     -65.9018      1.00000
     62     -65.8766      1.00000
     63     -65.8059      1.00000
     64     -65.7869      1.00000
     65     -65.7390      1.00000
     66     -65.7200      1.00000
     67     -65.7069      1.00000
     68     -65.6735      1.00000
     69     -65.6690      1.00000
     70     -65.6538      1.00000
     71     -65.6498      1.00000
     72     -65.6450      1.00000
     73     -65.6366      1.00000
     74     -65.6307      1.00000
     75     -65.6277      1.00000
     76     -65.5831      1.00000
     77     -65.5567      1.00000
     78     -65.3158      1.00000
     79     -65.2877      1.00000
     80     -65.2164      1.00000
     81     -65.2051      1.00000
     82     -65.1601      1.00000
     83     -65.1439      1.00000
     84     -65.1323      1.00000
     85     -65.0930      1.00000
     86     -65.0872      1.00000
     87     -65.0684      1.00000
     88     -65.0595      1.00000
     89     -65.0445      1.00000
     90     -65.0139      1.00000
     91     -64.9587      1.00000
     92     -64.9470      1.00000
     93     -25.4762      1.00000
     94     -25.3796      1.00000
     95     -25.2464      1.00000
     96     -24.5859      1.00000
     97     -24.5403      1.00000
     98     -24.5200      1.00000
     99     -24.4502      1.00000
    100     -24.3787      1.00000
    101     -24.2884      1.00000
    102     -24.2591      1.00000
    103     -24.1953      1.00000
    104     -24.1084      1.00000
    105     -23.7715      1.00000
    106     -23.6320      1.00000
    107     -23.2533      1.00000
    108     -22.9112      1.00000
    109     -22.8718      1.00000
    110     -22.8059      1.00000
    111     -22.7335      1.00000
    112     -22.6560      1.00000
    113     -22.6243      1.00000
    114     -22.4723      1.00000
    115     -22.4364      1.00000
    116     -22.4103      1.00000
    117     -22.3818      1.00000
    118     -22.3290      1.00000
    119     -22.2695      1.00000
    120     -22.2528      1.00000
    121     -22.1596      1.00000
    122     -22.1531      1.00000
    123     -22.1400      1.00000
    124     -22.1091      1.00000
    125     -22.0941      1.00000
    126     -22.0595      1.00000
    127     -21.9945      1.00000
    128     -21.9572      1.00000
    129     -21.9296      1.00000
    130     -21.9040      1.00000
    131     -21.8902      1.00000
    132     -21.8765      1.00000
    133     -21.8525      1.00000
    134     -21.7868      1.00000
    135     -21.7554      1.00000
    136     -21.7313      1.00000
    137     -21.6857      1.00000
    138     -21.6651      1.00000
    139     -21.6403      1.00000
    140     -21.6329      1.00000
    141     -21.5662      1.00000
    142     -21.5055      1.00000
    143     -21.4496      1.00000
    144     -21.3569      1.00000
    145     -21.3126      1.00000
    146     -21.2722      1.00000
    147     -21.2040      1.00000
    148     -21.1899      1.00000
    149     -21.1560      1.00000
    150     -21.0965      1.00000
    151     -20.7096      1.00000
    152     -20.6800      1.00000
    153     -20.5584      1.00000
    154     -20.4821      1.00000
    155     -20.4336      1.00000
    156     -20.2136      1.00000
    157     -20.1735      1.00000
    158     -20.1007      1.00000
    159     -20.0894      1.00000
    160     -19.8680      1.00000
    161     -19.8090      1.00000
    162     -18.6867      1.00000
    163     -18.5561      1.00000
    164     -18.4043      1.00000
    165     -13.8707      1.00000
    166     -13.5149      1.00000
    167     -13.4097      1.00000
    168     -12.7305      1.00000
    169     -12.5397      1.00000
    170     -12.3814      1.00000
    171     -12.2449      1.00000
    172     -11.7099      1.00000
    173     -11.6108      1.00000
    174     -11.5598      1.00000
    175     -11.5132      1.00000
    176     -11.3059      1.00000
    177     -11.1552      1.00000
    178     -10.9157      1.00000
    179     -10.7772      1.00000
    180     -10.5858      1.00000
    181     -10.4667      1.00000
    182     -10.4260      1.00000
    183     -10.1678      1.00000
    184     -10.1262      1.00000
    185     -10.0629      1.00000
    186     -10.0139      1.00000
    187      -9.9324      1.00000
    188      -9.8635      1.00000
    189      -9.7963      1.00000
    190      -9.7300      1.00000
    191      -9.6697      1.00000
    192      -9.6102      1.00000
    193      -9.5850      1.00000
    194      -9.4874      1.00000
    195      -9.4188      1.00000
    196      -9.3842      1.00000
    197      -9.3139      1.00000
    198      -9.2045      1.00000
    199      -9.1615      1.00000
    200      -9.1410      1.00000
    201      -9.0668      1.00000
    202      -9.0251      1.00000
    203      -8.9989      1.00000
    204      -8.9427      1.00000
    205      -8.8668      1.00000
    206      -8.7772      1.00000
    207      -8.7336      1.00000
    208      -8.6785      1.00000
    209      -8.6512      1.00000
    210      -8.6083      1.00000
    211      -8.5514      1.00000
    212      -8.5455      1.00000
    213      -8.4860      1.00000
    214      -8.4565      1.00000
    215      -8.3872      1.00000
    216      -8.3241      1.00000
    217      -8.2283      1.00000
    218      -8.1789      1.00000
    219      -7.9348      1.00000
    220      -7.8651      1.00000
    221      -7.7258      1.00000
    222      -7.6786      1.00000
    223      -7.6671      1.00000
    224      -7.5091      1.00000
    225      -7.3870      1.00000
    226      -7.3392      1.00000
    227      -7.2400      1.00000
    228      -7.1887      1.00000
    229      -7.0138      1.00000
    230      -6.9062      1.00000
    231      -6.8627      1.00000
    232      -6.8465      1.00000
    233      -6.8034      1.00000
    234      -6.7875      1.00000
    235      -6.6979      1.00000
    236      -6.6630      1.00000
    237      -6.6293      1.00000
    238      -6.5571      1.00000
    239      -6.5517      1.00000
    240      -6.5344      1.00000
    241      -6.5095      1.00000
    242      -6.4341      1.00000
    243      -6.4252      1.00000
    244      -6.3822      1.00000
    245      -6.3585      1.00000
    246      -6.3353      1.00000
    247      -6.3158      1.00000
    248      -6.2899      1.00000
    249      -6.2819      1.00000
    250      -6.2563      1.00000
    251      -6.2494      1.00000
    252      -6.2173      1.00000
    253      -6.1762      1.00000
    254      -6.1597      1.00000
    255      -6.1284      1.00000
    256      -6.0870      1.00000
    257      -6.0692      1.00000
    258      -6.0183      1.00000
    259      -6.0090      1.00000
    260      -5.9698      1.00000
    261      -5.9408      1.00000
    262      -5.9132      1.00000
    263      -5.8226      1.00000
    264      -5.7727      1.00000
    265      -5.7403      1.00000
    266      -5.7100      1.00000
    267      -5.6586      1.00000
    268      -5.6476      1.00000
    269      -5.6210      1.00000
    270      -5.5666      1.00000
    271      -5.5339      1.00000
    272      -5.4778      1.00000
    273      -5.4408      1.00000
    274      -5.3934      1.00000
    275      -5.3768      1.00000
    276      -5.2765      1.00000
    277      -5.2354      1.00000
    278      -5.2188      1.00000
    279      -5.2036      1.00000
    280      -5.1884      1.00000
    281      -5.1431      1.00000
    282      -5.1262      1.00000
    283      -5.1166      1.00000
    284      -5.0949      1.00000
    285      -5.0565      1.00000
    286      -5.0140      1.00000
    287      -4.9977      1.00000
    288      -4.9765      1.00000
    289      -4.9312      1.00000
    290      -4.9127      1.00000
    291      -4.8875      1.00000
    292      -4.8858      1.00000
    293      -4.8477      1.00000
    294      -4.8117      1.00000
    295      -4.7830      1.00000
    296      -4.7660      1.00000
    297      -4.7321      1.00000
    298      -4.7175      1.00000
    299      -4.6637      1.00000
    300      -4.6602      1.00000
    301      -4.6215      1.00000
    302      -4.6017      1.00000
    303      -4.5609      1.00000
    304      -4.5423      1.00000
    305      -4.5209      1.00000
    306      -4.5007      1.00000
    307      -4.4612      1.00000
    308      -4.4518      1.00000
    309      -4.4299      1.00000
    310      -4.3993      1.00000
    311      -4.3921      1.00000
    312      -4.3829      1.00000
    313      -4.3497      1.00000
    314      -4.3293      1.00000
    315      -4.3048      1.00000
    316      -4.2763      1.00000
    317      -4.2336      1.00000
    318      -4.1982      1.00000
    319      -4.1379      1.00000
    320      -4.1213      1.00000
    321      -4.0922      1.00000
    322      -4.0797      1.00000
    323      -4.0601      1.00000
    324      -4.0488      1.00000
    325      -4.0140      1.00000
    326      -4.0042      1.00000
    327      -3.9835      1.00000
    328      -3.9605      1.00000
    329      -3.9194      1.00000
    330      -3.9094      1.00000
    331      -3.8924      1.00000
    332      -3.8847      1.00000
    333      -3.8777      1.00000
    334      -3.8529      1.00000
    335      -3.8242      1.00000
    336      -3.8011      1.00000
    337      -3.7785      1.00000
    338      -3.7460      1.00000
    339      -3.7311      1.00000
    340      -3.7197      1.00000
    341      -3.6759      1.00000
    342      -3.6527      1.00000
    343      -3.6384      1.00000
    344      -3.6122      1.00000
    345      -3.5944      1.00000
    346      -3.5188      1.00000
    347      -3.5096      1.00000
    348      -3.4701      1.00000
    349      -3.4614      1.00000
    350      -3.4064      1.00000
    351      -3.3920      1.00000
    352      -3.3747      1.00000
    353      -3.3388      1.00000
    354      -3.3174      1.00000
    355      -3.3037      1.00000
    356      -3.2360      1.00000
    357      -3.2040      1.00000
    358      -3.1695      1.00000
    359      -3.1416      1.00000
    360      -3.1177      1.00000
    361      -3.0751      1.00000
    362      -3.0498      1.00000
    363      -3.0183      1.00000
    364      -2.9717      1.00000
    365      -2.9675      1.00000
    366      -2.9579      1.00000
    367      -2.9180      1.00000
    368      -2.8306      1.00000
    369      -2.8167      1.00000
    370      -2.7702      1.00000
    371      -2.7216      1.00000
    372      -2.6570      1.00000
    373      -2.5446      1.00000
    374      -2.4449      1.00000
    375      -2.3538      1.00000
    376      -2.2638      1.00000
    377      -2.1674      1.00000
    378      -2.0955      1.00000
    379      -2.0307      1.00000
    380      -1.8890      1.00000
    381      -0.3889      1.00000
    382      -0.3377      1.00000
    383      -0.2744      1.00000
    384      -0.1949      1.00000
    385      -0.0039      1.00000
    386       2.2476      0.00000
    387       3.7446      0.00000
    388       4.3790      0.00000
    389       4.7213      0.00000
    390       4.8195      0.00000
    391       5.0102      0.00000
    392       5.0310      0.00000
    393       5.0499      0.00000
    394       5.1528      0.00000
    395       5.3908      0.00000
    396       5.5666      0.00000
    397       5.6419      0.00000
    398       5.7471      0.00000
    399       5.8737      0.00000
    400       5.8938      0.00000
    401       5.9402      0.00000
    402       5.9889      0.00000
    403       6.0075      0.00000
    404       6.0173      0.00000
    405       6.0323      0.00000
    406       6.0963      0.00000
    407       6.2201      0.00000
    408       6.2792      0.00000
    409       6.3739      0.00000
    410       6.4042      0.00000
    411       6.5121      0.00000
    412       6.6192      0.00000
    413       6.6883      0.00000
    414       6.7132      0.00000
    415       6.7648      0.00000
    416       6.8060      0.00000
    417       6.8368      0.00000
    418       6.8514      0.00000
    419       6.8904      0.00000
    420       6.9157      0.00000
    421       6.9495      0.00000
    422       7.0019      0.00000
    423       7.0080      0.00000
    424       7.0274      0.00000
    425       7.0844      0.00000
    426       7.1156      0.00000
    427       7.1195      0.00000
    428       7.1623      0.00000
    429       7.2016      0.00000
    430       7.2100      0.00000
    431       7.2503      0.00000
    432       7.2874      0.00000
    433       7.2928      0.00000
    434       7.3371      0.00000
    435       7.3535      0.00000
    436       7.3724      0.00000
    437       7.3894      0.00000
    438       7.4239      0.00000
    439       7.4437      0.00000
    440       7.4802      0.00000
    441       7.5057      0.00000
    442       7.5545      0.00000
    443       7.5622      0.00000
    444       7.6163      0.00000
    445       7.6231      0.00000
    446       7.6644      0.00000
    447       7.6929      0.00000
    448       7.7247      0.00000
    449       7.7457      0.00000
    450       7.7547      0.00000
    451       7.7869      0.00000
    452       7.8205      0.00000
    453       7.8536      0.00000
    454       7.8941      0.00000
    455       7.9027      0.00000
    456       7.9325      0.00000
    457       7.9583      0.00000
    458       7.9872      0.00000
    459       8.0053      0.00000
    460       8.0263      0.00000
    461       8.0633      0.00000
    462       8.0973      0.00000
    463       8.1196      0.00000
    464       8.1355      0.00000
    465       8.1738      0.00000
    466       8.1908      0.00000
    467       8.2095      0.00000
    468       8.2228      0.00000
    469       8.2834      0.00000
    470       8.3228      0.00000
    471       8.3331      0.00000
    472       8.3837      0.00000
    473       8.3895      0.00000
    474       8.4050      0.00000
    475       8.4591      0.00000
    476       8.4668      0.00000
    477       8.5144      0.00000
    478       8.5229      0.00000
    479       8.5530      0.00000
    480       8.5714      0.00000
    481       8.6352      0.00000
    482       8.6841      0.00000
    483       8.7177      0.00000
    484       8.7426      0.00000
    485       8.7544      0.00000
    486       8.7865      0.00000
    487       8.8086      0.00000
    488       8.8286      0.00000
    489       8.9136      0.00000
    490       8.9258      0.00000
    491       8.9795      0.00000
    492       8.9867      0.00000
    493       9.0294      0.00000
    494       9.0517      0.00000
    495       9.1191      0.00000
    496       9.1301      0.00000
    497       9.1555      0.00000
    498       9.1856      0.00000
    499       9.2021      0.00000
    500       9.2279      0.00000
    501       9.2797      0.00000
    502       9.2988      0.00000
    503       9.3543      0.00000
    504       9.3611      0.00000
    505       9.3691      0.00000
    506       9.4073      0.00000
    507       9.4495      0.00000
    508       9.4636      0.00000
    509       9.4755      0.00000
    510       9.5322      0.00000
    511       9.5960      0.00000
    512       9.6153      0.00000
    513       9.6456      0.00000
    514       9.6884      0.00000
    515       9.7038      0.00000
    516       9.7870      0.00000
    517       9.8144      0.00000
    518       9.8302      0.00000
    519       9.8691      0.00000
    520       9.9095      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
-79.957  16.038 -16.293  -0.003   0.032  -0.001  -0.003   0.029
 16.038   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.438   0.002   0.012  -0.005   0.001   0.002
 -0.003  -0.002   0.002 -73.235   0.033  -0.030 -63.851   0.028
  0.032  -0.010   0.012   0.033 -73.143  -0.010   0.028 -63.772
 -0.001   0.005  -0.005  -0.030  -0.010 -73.168  -0.026  -0.009
 -0.003  -0.003   0.001 -63.851   0.028  -0.026 -55.725   0.024
  0.029  -0.011   0.002   0.028 -63.772  -0.009   0.024 -55.656
 -0.002   0.005  -0.002  -0.026  -0.009 -63.794  -0.022  -0.008
  0.009   0.007  -0.012   8.606   0.016  -0.011   5.034   0.011
  0.048   0.012  -0.053   0.016   8.637  -0.000   0.011   5.059
 -0.021  -0.011   0.027  -0.011  -0.000   8.632  -0.005   0.005
 -0.034   0.003  -0.027  -0.007   0.000  -0.004  -0.005   0.002
  0.037  -0.006   0.024   0.036   0.001   0.000   0.030  -0.000
  0.036  -0.004  -0.002   0.001   0.041   0.003   0.001   0.036
 -0.014  -0.001  -0.025   0.000  -0.007   0.034   0.002  -0.005
  0.037  -0.004   0.018  -0.004  -0.001  -0.005  -0.005  -0.002
  0.015  -0.009   0.046   0.010   0.007  -0.013   0.010   0.005
 -0.024   0.009  -0.032  -0.033  -0.006   0.007  -0.031  -0.005
 -0.034   0.003   0.011   0.000  -0.030  -0.005   0.001  -0.031
 -0.006  -0.007   0.050   0.007   0.012  -0.042   0.005   0.011
 -0.024   0.007  -0.028  -0.007  -0.005   0.011  -0.003  -0.003
 -0.002   0.020  -0.013  -0.015  -0.013   0.028  -0.014  -0.013
  0.014  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.018   0.022  -0.012  -0.013  -0.018   0.047  -0.013  -0.018
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.008
 -0.009  -0.002   0.024   0.002  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.002
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.002   0.002  -0.004   0.002   0.001  -0.002
 -0.004  -0.001   0.013  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.008  -0.009  -0.001  -0.002   0.001   0.004   0.001   0.003
  0.001   0.001  -0.000  -0.017  -0.017  -0.010  -0.015  -0.016
 -0.006  -0.008  -0.001   0.005  -0.031   0.002   0.005  -0.027
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.015 -16.305  -0.010   0.022   0.010  -0.010   0.018
 16.015   3.750  -6.495   0.002  -0.005  -0.002   0.002  -0.004
-16.305  -6.495  15.870  -0.018  -0.021   0.028  -0.010  -0.012
 -0.010   0.002  -0.018 -73.172   0.008  -0.006 -63.805   0.011
  0.022  -0.005  -0.021   0.008 -73.108   0.006   0.011 -63.747
  0.010  -0.002   0.028  -0.006   0.006 -73.152  -0.011  -0.001
 -0.010   0.002  -0.010 -63.805   0.011  -0.011 -55.687   0.013
  0.018  -0.004  -0.012   0.011 -63.747  -0.001   0.013 -55.635
  0.010  -0.003   0.015  -0.011  -0.001 -63.780  -0.014  -0.006
 -0.014  -0.002   0.025   8.622  -0.040   0.053   5.060  -0.045
  0.011   0.000   0.030  -0.040   8.621   0.065  -0.045   5.054
  0.018   0.004  -0.040   0.053   0.065   8.565   0.060   0.072
 -0.010  -0.029   0.034  -0.004   0.008  -0.014  -0.006   0.008
  0.011   0.022  -0.028   0.034  -0.005   0.008   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.043   0.002  -0.001   0.040
  0.002  -0.035   0.039   0.008  -0.001   0.022   0.008  -0.003
  0.013   0.016  -0.020  -0.011  -0.006  -0.001  -0.012  -0.005
 -0.038   0.014   0.067  -0.001  -0.005   0.006  -0.001  -0.003
  0.025  -0.011  -0.047  -0.024   0.006  -0.005  -0.021   0.006
 -0.035   0.006   0.017  -0.000  -0.028  -0.001  -0.001  -0.024
 -0.054   0.017   0.076  -0.005  -0.004  -0.018  -0.003  -0.004
  0.016  -0.007  -0.036  -0.000   0.003  -0.002  -0.001   0.002
  0.080   0.038  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.059  -0.029   0.012  -0.008  -0.019   0.004  -0.010  -0.018
  0.031   0.003   0.002   0.008  -0.008  -0.012   0.008  -0.011
  0.100   0.044  -0.018   0.004   0.028  -0.011   0.003   0.028
 -0.043  -0.022   0.010   0.019  -0.002   0.024   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.023  -0.015  -0.017
 -0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.020   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.019  -0.005   0.010
  0.001   0.000  -0.001   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.019   0.044  -0.033  -0.019
 -0.007   0.001  -0.006   0.033   0.044  -0.049   0.039   0.048
  0.001  -0.001  -0.000  -0.024  -0.025   0.004  -0.022  -0.029
 -0.006  -0.002  -0.006   0.022  -0.002  -0.030   0.025   0.000
  0.001   0.003   0.001   0.004   0.024  -0.020   0.002   0.031
  0.006   0.001   0.004   0.002  -0.025   0.028   0.006  -0.027
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.197  -0.001  -0.008  -0.187   0.051   0.008   0.201  -0.055  -0.001  -0.006   0.003   0.147  -0.108   0.002   0.165
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.008   0.001   2.235   0.167  -0.227  -0.270  -0.178   0.243   0.009   0.004  -0.006  -0.003  -0.018   0.002   0.051
  0.001  -0.187   0.002   0.167   2.288  -0.271  -0.178  -0.323   0.290   0.005   0.010  -0.007   0.045  -0.019   0.025   0.016
  0.001   0.051  -0.002  -0.227  -0.271   2.512   0.243   0.290  -0.565  -0.006  -0.007   0.016  -0.112   0.047  -0.028  -0.098
  0.000   0.008  -0.001  -0.270  -0.178   0.243   0.312   0.191  -0.259  -0.008  -0.005   0.007   0.003   0.019  -0.002  -0.056
 -0.001   0.201  -0.002  -0.178  -0.323   0.290   0.191   0.366  -0.309  -0.005  -0.010   0.008  -0.049   0.021  -0.028  -0.018
 -0.001  -0.055   0.002   0.243   0.290  -0.565  -0.259  -0.309   0.627   0.007   0.008  -0.016   0.122  -0.051   0.030   0.106
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.147  -0.000  -0.003   0.045  -0.112   0.003  -0.049   0.122  -0.000   0.002  -0.004   1.975   0.019   0.002  -0.023
 -0.000  -0.108   0.000  -0.018  -0.019   0.047   0.019   0.021  -0.051   0.000  -0.000   0.002   0.019   1.989  -0.001   0.023
 -0.000   0.002  -0.000   0.002   0.025  -0.028  -0.002  -0.028   0.030  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.165  -0.000   0.051   0.016  -0.098  -0.056  -0.018   0.106   0.002   0.000  -0.003  -0.023   0.023  -0.003   1.970
 -0.000  -0.089   0.000  -0.102  -0.027   0.028   0.111   0.029  -0.030  -0.004  -0.001   0.000   0.013  -0.014  -0.003   0.019
  0.000  -0.011  -0.000  -0.019  -0.016   0.030   0.021   0.017  -0.033  -0.001  -0.000   0.001  -0.005  -0.000  -0.003  -0.001
 -0.000   0.005   0.000   0.013   0.014  -0.016  -0.015  -0.016   0.017   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.001
  0.000  -0.009  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.003   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.021   0.032   0.016   0.023  -0.035  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.016  -0.006  -0.010   0.017   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.002  -0.000  -0.009  -0.009   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.017  -0.009  -0.011   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.007   0.002   0.000  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.002  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.769  -0.001  -0.164  -0.339   0.299   0.179   0.369  -0.326  -0.005  -0.010   0.009  -0.131   0.109  -0.014  -0.146
 -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
 -0.000  -0.164   0.000   0.046   0.062  -0.061  -0.050  -0.071   0.070   0.001   0.002  -0.002   0.053  -0.061   0.014   0.024
 -0.000  -0.339   0.001   0.062   0.139  -0.114  -0.071  -0.152   0.128   0.002   0.004  -0.003   0.035  -0.048  -0.044   0.069
  0.001   0.299  -0.001  -0.061  -0.114   0.127   0.070   0.128  -0.143  -0.002  -0.003   0.004  -0.065   0.030  -0.030  -0.091
  0.000   0.179  -0.001  -0.050  -0.071   0.070   0.054   0.081  -0.081  -0.001  -0.002   0.002  -0.058   0.066  -0.015  -0.027
  0.000   0.369  -0.001  -0.071  -0.152   0.128   0.081   0.167  -0.144  -0.002  -0.005   0.004  -0.038   0.052   0.048  -0.075
 -0.001  -0.326   0.001   0.070   0.128  -0.143  -0.081  -0.144   0.161   0.002   0.004  -0.005   0.071  -0.033   0.033   0.100
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.004   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.053   0.035  -0.065  -0.058  -0.038   0.071   0.002   0.001  -0.002   0.015  -0.016   0.000   0.021
  0.000   0.109  -0.001  -0.061  -0.048   0.030   0.066   0.052  -0.033  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.018
 -0.000  -0.014   0.000   0.014  -0.044  -0.030  -0.015   0.048   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.007   0.000
 -0.001  -0.146   0.001   0.024   0.069  -0.091  -0.027  -0.075   0.100   0.001   0.003  -0.003   0.021  -0.018   0.000   0.018
  0.000   0.077  -0.001  -0.003  -0.022   0.062   0.003   0.024  -0.067   0.000  -0.001   0.002  -0.010   0.009   0.000  -0.012
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.009   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.003  -0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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   0.001   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   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.005   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.001   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   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      0.0049: real time      0.0049
    FORNL :  cpu time      0.2429: real time      0.2435
    STRESS:  cpu time      2.5780: real time      2.5841
    FORCOR:  cpu time      0.4345: real time      0.4356
    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  1028.82223  1028.82223  1028.82223
  Ewald    1620.86221  1821.04999 -9162.98330  -198.54917  -794.19821 -1774.68943
  Hartree 24392.91842 24571.98933 15082.31800  -189.74405  -765.74140 -1637.92973
  E(xc)   -4579.24428 -4579.81681 -4579.56894     0.44634     0.01328     0.26910
  Local  -41441.85031-41812.68471-21336.11076   376.09978  1562.51556  3408.31109
  n-local   431.23088   436.92411   423.32577    -3.26917    -0.79308    -3.21661
  augment  3757.01965  3755.35695  3756.02218     2.66108    -0.57158     1.42295
  Kinetic 14790.44717 14778.16141 14788.07119    12.45829    -1.08875     5.92914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.20599    -0.19751    -0.10361     0.10310     0.13584     0.09652
  in kB       0.14833    -0.14223    -0.07461     0.07424     0.09782     0.06950
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.91
      direct lattice vectors                 reciprocal lattice vectors
    13.869072895  0.045334213  0.074467945     0.071971151  0.041304115 -0.000612684
    -6.896646804 12.017195749  0.000040988    -0.000269829  0.083059236 -0.000310759
     0.084665494  0.050129400 13.325023733    -0.000402216 -0.000231087  0.075050196

  length of vectors
    13.869346907 13.855566780 13.325387000     0.082983443  0.083060255  0.075051629


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.202E+03 -.197E+03 0.242E+03   -.205E+03 0.198E+03 -.233E+03   0.369E+01 -.181E+01 -.852E+01
   0.184E+02 -.177E+03 -.321E+03   -.789E+01 0.178E+03 0.320E+03   -.105E+02 -.961E+00 0.578E+00
   -.358E+02 -.341E+03 -.358E+03   0.406E+02 0.349E+03 0.360E+03   -.472E+01 -.822E+01 -.195E+01
   -.244E+03 0.235E+02 -.314E+03   0.238E+03 -.324E+02 0.316E+03   0.602E+01 0.893E+01 -.234E+01
   -.374E+03 0.119E+03 -.432E+03   0.362E+03 -.120E+03 0.430E+03   0.113E+02 0.615E+00 0.145E+01
   0.273E+03 -.165E+02 0.235E+03   -.282E+03 0.169E+02 -.238E+03   0.899E+01 -.409E+00 0.280E+01
   0.352E+03 -.284E+03 0.359E+03   -.361E+03 0.284E+03 -.360E+03   0.909E+01 -.424E+00 0.105E+01
   0.194E+03 0.242E+03 0.264E+03   -.187E+03 -.232E+03 -.261E+03   -.629E+01 -.966E+01 -.338E+01
   -.119E+03 0.557E+03 0.381E+03   0.121E+03 -.551E+03 -.378E+03   -.272E+01 -.585E+01 -.224E+01
   -.180E+03 -.195E+03 -.150E+03   0.174E+03 0.203E+03 0.152E+03   0.591E+01 -.807E+01 -.134E+01
   0.253E+03 0.725E+02 -.238E+03   -.249E+03 -.725E+02 0.240E+03   -.377E+01 0.103E+00 -.258E+01
   -.898E+02 -.289E+03 0.183E+03   0.944E+02 0.285E+03 -.186E+03   -.453E+01 0.394E+01 0.350E+01
   0.359E+03 0.345E+02 -.315E+03   -.358E+03 -.403E+02 0.318E+03   -.116E+01 0.576E+01 -.297E+01
   0.682E+02 -.170E+03 0.201E+03   -.798E+02 0.171E+03 -.205E+03   0.116E+02 -.843E+00 0.407E+01
   -.450E+03 -.271E+03 0.322E+03   0.462E+03 0.269E+03 -.329E+03   -.115E+02 0.206E+01 0.659E+01
   0.143E+03 -.123E+03 0.236E+03   -.154E+03 0.127E+03 -.241E+03   0.105E+02 -.436E+01 0.445E+01
   0.412E+03 -.526E+02 0.342E+03   -.412E+03 0.576E+02 -.344E+03   0.624E+00 -.494E+01 0.206E+01
   0.191E+03 -.834E+02 -.966E+02   -.195E+03 0.779E+02 0.101E+03   0.382E+01 0.549E+01 -.390E+01
   -.957E+02 0.220E+03 -.138E+03   0.950E+02 -.217E+03 0.138E+03   0.675E+00 -.345E+01 -.591E-01
   0.279E+00 -.191E+03 -.256E+03   0.190E+01 0.200E+03 0.261E+03   -.221E+01 -.993E+01 -.585E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.113E+01 0.328E+00 0.368E+00
   -.223E+03 0.274E+02 0.134E+03   0.221E+03 -.228E+02 -.134E+03   0.103E+01 -.472E+01 0.821E+00
   -.276E+02 -.301E+03 -.334E+03   0.284E+02 0.312E+03 0.340E+03   -.800E+00 -.107E+02 -.573E+01
   -.104E+02 0.124E+03 0.846E+02   0.943E+01 -.118E+03 -.810E+02   0.104E+01 -.652E+01 -.371E+01
   -.100E+03 -.864E+01 -.750E+02   0.988E+02 0.120E+02 0.718E+02   0.170E+01 -.355E+01 0.330E+01
   -.163E+02 -.727E+02 0.735E+02   0.149E+02 0.741E+02 -.722E+02   0.147E+01 -.154E+01 -.141E+01
   0.624E+02 0.220E+03 0.115E+03   -.662E+02 -.219E+03 -.113E+03   0.395E+01 -.877E+00 -.149E+01
   -.337E+02 0.877E+02 0.962E+02   0.354E+02 -.824E+02 -.937E+02   -.183E+01 -.551E+01 -.265E+01
   -.104E+03 0.375E+02 -.110E+03   0.993E+02 -.349E+02 0.107E+03   0.545E+01 -.263E+01 0.323E+01
   -.172E+03 0.497E+02 -.142E+03   0.167E+03 -.457E+02 0.138E+03   0.546E+01 -.426E+01 0.360E+01
   0.895E+02 -.141E+01 0.987E+02   -.894E+02 0.106E+01 -.983E+02   -.230E+00 0.358E+00 -.383E+00
   -.150E+03 -.986E+01 0.455E+02   0.150E+03 0.667E+01 -.432E+02   0.939E-01 0.334E+01 -.239E+01
   0.111E+03 0.971E+02 -.988E+02   -.111E+03 -.992E+02 0.966E+02   0.375E+00 0.221E+01 0.233E+01
   0.559E+02 -.702E+02 -.852E+02   -.564E+02 0.710E+02 0.852E+02   0.494E+00 -.873E+00 0.869E-01
   0.181E+02 0.988E+02 -.578E+02   -.141E+02 -.982E+02 0.564E+02   -.424E+01 -.653E+00 0.150E+01
   -.177E+03 -.165E+03 0.123E+03   0.177E+03 0.160E+03 -.120E+03   0.237E+00 0.531E+01 -.341E+01
   0.141E+03 0.113E+03 -.999E+02   -.139E+03 -.115E+03 0.981E+02   -.255E+01 0.187E+01 0.189E+01
   -.152E+03 0.136E+03 -.300E+03   0.168E+03 -.119E+03 0.326E+03   -.168E+02 -.170E+02 -.269E+02
   0.916E+01 0.205E+03 -.374E+03   -.986E+00 -.200E+03 0.405E+03   -.821E+01 -.468E+01 -.310E+02
   0.111E+03 -.198E+03 -.286E+03   -.122E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.915E+01
   -.143E+03 0.188E+01 0.308E+03   0.141E+03 0.252E+02 -.333E+03   0.209E+01 -.272E+02 0.249E+02
   0.206E+03 -.217E+03 0.347E+03   -.215E+03 0.235E+03 -.363E+03   0.901E+01 -.187E+02 0.155E+02
   0.965E+02 -.189E+03 -.429E+03   -.109E+03 0.204E+03 0.442E+03   0.130E+02 -.155E+02 -.133E+02
   -.170E+03 -.121E+02 0.295E+03   0.167E+03 0.385E+02 -.319E+03   0.306E+01 -.266E+02 0.235E+02
   -.850E+02 -.203E+03 -.192E+03   0.616E+02 0.218E+03 0.206E+03   0.235E+02 -.157E+02 -.135E+02
   0.142E+03 -.136E+03 0.180E+03   -.167E+03 0.127E+03 -.188E+03   0.248E+02 0.966E+01 0.802E+01
   -.121E+03 -.467E+02 0.507E+03   0.118E+03 0.618E+02 -.523E+03   0.285E+01 -.152E+02 0.164E+02
   0.206E+02 0.158E+03 -.370E+03   -.120E+02 -.148E+03 0.398E+03   -.865E+01 -.105E+02 -.288E+02
   0.223E+02 0.107E+03 0.406E+03   -.242E+02 -.863E+02 -.432E+03   0.201E+01 -.211E+02 0.259E+02
   0.447E+02 0.122E+03 -.315E+03   -.650E+02 -.107E+03 0.341E+03   0.204E+02 -.154E+02 -.253E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.131E+01 0.294E+02
   -.555E+01 0.778E+02 -.372E+03   -.139E+02 -.604E+02 0.398E+03   0.196E+02 -.175E+02 -.257E+02
   0.739E+02 0.167E+03 0.327E+03   -.542E+02 -.173E+03 -.354E+03   -.198E+02 0.538E+01 0.274E+02
   0.191E+03 0.432E+02 -.271E+03   -.190E+03 -.649E+02 0.291E+03   -.783E+00 0.217E+02 -.203E+02
   -.161E+03 -.741E+02 0.409E+03   0.147E+03 0.724E+02 -.438E+03   0.142E+02 0.177E+01 0.297E+02
   -.249E+03 -.400E+03 0.121E+03   0.258E+03 0.419E+03 -.128E+03   -.900E+01 -.193E+02 0.681E+01
   0.623E+02 -.392E+03 0.457E+02   -.488E+02 0.410E+03 -.685E+02   -.136E+02 -.187E+02 0.229E+02
   0.342E+03 0.286E+02 -.945E+02   -.369E+03 -.860E+01 0.973E+02   0.271E+02 -.200E+02 -.279E+01
   -.218E+03 0.287E+03 0.135E+01   0.239E+03 -.320E+03 -.595E+01   -.207E+02 0.325E+02 0.463E+01
   -.121E+03 -.496E+03 0.772E+01   0.125E+03 0.521E+03 -.103E+02   -.340E+01 -.254E+02 0.260E+01
   0.487E+03 -.131E+03 -.100E+03   -.510E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.590E+01
   -.196E+03 0.242E+03 0.126E+02   0.217E+03 -.273E+03 -.172E+02   -.205E+02 0.312E+02 0.464E+01
   0.471E+03 -.184E+03 0.148E+02   -.495E+03 0.194E+03 -.119E+02   0.241E+02 -.104E+02 -.295E+01
   -.157E+03 0.383E+03 -.206E+02   0.156E+03 -.418E+03 0.145E+02   0.839E+00 0.353E+02 0.607E+01
   0.210E+03 -.402E+03 -.210E+02   -.220E+03 0.420E+03 0.214E+02   0.104E+02 -.186E+02 -.448E+00
   -.441E+03 0.655E+02 -.154E+03   0.464E+03 -.718E+02 0.165E+03   -.240E+02 0.633E+01 -.103E+02
   0.299E+03 -.248E+03 0.392E+02   -.297E+03 0.280E+03 -.293E+02   -.252E+01 -.317E+02 -.995E+01
   0.200E+03 -.379E+03 -.232E+02   -.211E+03 0.398E+03 0.242E+02   0.116E+02 -.191E+02 -.101E+01
   -.337E+03 -.130E+03 -.666E+02   0.370E+03 0.137E+03 0.846E+02   -.328E+02 -.782E+01 -.181E+02
   -.430E+03 0.105E+03 -.215E+03   0.460E+03 -.921E+02 0.222E+03   -.303E+02 -.128E+02 -.713E+01
   0.191E+03 0.399E+03 0.176E+03   -.220E+03 -.418E+03 -.184E+03   0.285E+02 0.193E+02 0.844E+01
   0.210E+03 0.292E+03 0.112E+03   -.243E+03 -.304E+03 -.117E+03   0.325E+02 0.113E+02 0.443E+01
   0.406E+02 0.422E+03 0.193E+03   -.645E+02 -.442E+03 -.199E+03   0.240E+02 0.201E+02 0.630E+01
   -.571E+02 -.953E+02 -.352E+03   0.358E+02 0.991E+02 0.378E+03   0.214E+02 -.377E+01 -.269E+02
   -.103E+03 -.115E+03 -.494E+03   0.114E+03 0.118E+03 0.520E+03   -.110E+02 -.397E+01 -.263E+02
   0.198E+03 0.598E+02 -.351E+03   -.197E+03 -.828E+02 0.379E+03   -.867E+00 0.230E+02 -.278E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.279E+03   -.136E+02 0.197E+02 0.165E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.119E+03 -.326E+03   -.200E+02 0.123E+02 0.263E+02
   0.248E+03 0.853E+02 -.369E+03   -.248E+03 -.109E+03 0.396E+03   -.722E+00 0.239E+02 -.274E+02
   0.590E+02 0.144E+03 0.282E+03   -.373E+02 -.154E+03 -.300E+03   -.217E+02 0.106E+02 0.186E+02
   0.117E+03 0.235E+02 -.307E+03   -.115E+03 -.457E+02 0.333E+03   -.178E+01 0.223E+02 -.261E+02
   -.119E+03 -.448E+01 0.296E+03   0.114E+03 0.277E+02 -.319E+03   0.551E+01 -.232E+02 0.227E+02
   -.244E+03 -.235E+03 0.408E+03   0.264E+03 0.221E+03 -.435E+03   -.202E+02 0.138E+02 0.278E+02
   -.114E+03 -.109E+03 -.539E+03   0.124E+03 0.106E+03 0.563E+03   -.945E+01 0.305E+01 -.243E+02
   0.170E+03 0.423E+03 0.364E+03   -.161E+03 -.442E+03 -.385E+03   -.994E+01 0.186E+02 0.209E+02
   0.126E+03 0.683E+02 0.489E+03   -.129E+03 -.773E+02 -.515E+03   0.363E+01 0.909E+01 0.259E+02
   -.245E+03 -.420E+02 -.348E+03   0.251E+03 0.228E+02 0.373E+03   -.605E+01 0.193E+02 -.242E+02
   0.246E+03 -.234E+02 0.564E+03   -.251E+03 0.163E+02 -.589E+03   0.516E+01 0.711E+01 0.255E+02
   0.489E+02 -.873E+02 0.365E+03   -.637E+02 0.729E+02 -.392E+03   0.148E+02 0.144E+02 0.278E+02
   -.941E+02 0.123E+03 -.246E+03   0.114E+03 -.107E+03 0.262E+03   -.196E+02 -.154E+02 -.159E+02
   -.364E+03 0.899E+01 -.382E+03   0.374E+03 -.281E+02 0.405E+03   -.988E+01 0.191E+02 -.230E+02
   0.116E+02 -.340E+02 0.794E+02   -.621E+01 0.247E+02 -.563E+02   -.541E+01 0.940E+01 -.232E+02
   0.313E+02 -.150E+02 -.582E+01   -.258E+02 0.646E+01 0.275E+01   -.555E+01 0.857E+01 0.307E+01
   0.192E+03 0.235E+03 0.248E+02   -.207E+03 -.245E+03 0.117E+01   0.148E+02 0.975E+01 -.261E+02
   -.238E+03 -.725E+02 -.870E+02   0.246E+03 0.766E+02 0.600E+02   -.822E+01 -.413E+01 0.271E+02
   0.246E+03 0.291E+03 0.442E+02   -.254E+03 -.295E+03 -.184E+02   0.794E+01 0.459E+01 -.259E+02
   0.145E+03 0.171E+03 0.837E+02   -.157E+03 -.180E+03 -.598E+02   0.120E+02 0.912E+01 -.240E+02
   -.252E+03 -.252E+02 0.698E+02   0.273E+03 0.276E+02 -.499E+02   -.216E+02 -.243E+01 -.200E+02
   -.387E+03 -.623E+02 -.865E+02   0.396E+03 0.654E+02 0.589E+02   -.892E+01 -.305E+01 0.277E+02
   0.892E+02 -.171E+03 -.269E+02   -.847E+02 0.164E+03 0.281E+02   -.447E+01 0.718E+01 -.118E+01
   0.135E+03 0.480E+02 -.734E+02   -.126E+03 -.489E+02 0.469E+02   -.838E+01 0.929E+00 0.266E+02
   -.206E+03 0.262E+03 -.423E+02   0.221E+03 -.274E+03 0.437E+02   -.150E+02 0.121E+02 -.140E+01
   0.323E+03 0.430E+02 -.692E+02   -.323E+03 -.439E+02 0.437E+02   0.232E+00 0.976E+00 0.255E+02
   0.902E+02 0.213E+02 -.294E+02   -.879E+02 -.214E+02 0.426E+01   -.228E+01 0.140E+00 0.253E+02
   -.143E+03 0.250E+03 -.379E+02   0.152E+03 -.273E+03 0.170E+02   -.866E+01 0.232E+02 0.210E+02
   -.291E+03 0.398E+03 -.424E+02   0.303E+03 -.414E+03 0.432E+02   -.120E+02 0.155E+02 -.881E+00
   -.135E+03 -.119E+03 0.186E+02   0.134E+03 0.116E+03 0.814E+01   0.912E+00 0.327E+01 -.269E+02
   -.565E+02 -.125E+03 -.754E+02   0.564E+02 0.127E+03 0.532E+02   0.886E-01 -.296E+01 0.223E+02
   -.176E+03 -.268E+03 0.245E+02   0.176E+03 0.267E+03 0.431E+01   0.854E-01 0.154E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.570E+01 0.172E+02 0.783E+01   -.199E-11 0.165E-11 -.569E-12   0.565E+01 -.172E+02 -.753E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19127      3.86283      3.56853         0.047793     -0.061200      0.060626
     -1.50173     10.52686     10.47802         0.002458     -0.010452      0.015131
      5.39072      6.67632      6.09012         0.027889      0.004019     -0.005191
      1.76175      5.49332     10.40252         0.002130      0.006577      0.016543
      8.54748      1.56719      6.10803        -0.004755     -0.022567      0.002297
     -1.41831     10.74932      7.30891        -0.014751      0.009086      0.000807
      5.39043      6.66022      2.90118        -0.002638      0.001149     -0.004179
      1.54903      5.49835      7.28745         0.004082      0.017802      0.013169
      8.49363      1.41264      2.99549        -0.012082      0.003293      0.000237
     -1.41607      2.69368      1.56524         0.062458      0.007922     -0.056203
     -1.41576      5.43053     10.49328         0.013324      0.023465     -0.002310
      3.00524      8.22936      7.17731         0.002777      0.003837      0.001112
      5.40966      1.55852      6.23247         0.003546     -0.012126      0.005119
     10.86568      0.21775     11.77088        -0.024525     -0.009047      0.022993
     10.02652      4.19760      2.79828        -0.012807      0.018529     -0.000224
     -2.89613      8.12354      7.14857        -0.013031      0.015617      0.013350
      4.07396      3.94584      2.80719        -0.009342      0.012754     -0.003257
      5.28894      9.42290      1.65768         0.010065      0.010890      0.003591
     -3.67350     11.94924      1.52647        -0.004453     -0.005261     -0.012764
      1.49260     10.83262     10.65616        -0.022205      0.006181     -0.009540
      8.51773      9.31994     11.83503        -0.010968     -0.011449      0.006241
      1.72171      2.77781     11.73659        -0.009022     -0.045082      0.037390
      8.42561      6.73232      6.24351         0.017901     -0.010688      0.037478
     -1.50175      5.34650      7.31370         0.001135      0.024921     -0.012602
      8.46984      9.34509      1.60833        -0.009274     -0.020334      0.009010
     -3.76748     12.03107     11.70932        -0.010718     -0.012044     -0.019658
      5.47030      1.20053      3.00339        -0.048613     -0.007652     -0.034513
      5.39296      9.47181     11.77596         0.001794      0.010890     -0.057044
      3.13173      8.19447     10.42178         0.011135      0.013182      0.017716
     10.12775      4.12719      6.04420        -0.006970      0.010537     -0.001197
     -1.28258      2.65588     11.67629        -0.015250     -0.014156     -0.031940
      1.58606     10.92017      7.38688         0.010735     -0.010916     -0.018195
     -3.01361      7.97694     10.39743        -0.000556      0.006853      0.006856
      1.60932      2.57060      1.65132        -0.000932      0.007454      0.022679
     10.86412      0.14657      1.70068        -0.002135     -0.010976      0.016051
      8.39318      6.76616      2.97620        -0.045348     -0.007448     -0.010100
      3.79902      4.11791      6.03284        -0.000975     -0.004339      0.016900
     11.67996      1.27439      2.30098         0.009409     -0.021830      0.002592
     -2.23942      9.16804     11.05716        -0.003909     -0.006347      0.004568
      0.23275      5.86288     10.67246         0.018992      0.003428      0.012967
     -1.91914      6.65593      6.71445        -0.000790      0.001251     -0.003793
      1.82829      6.98772      6.83372        -0.000317      0.005313     -0.026778
      7.07827      1.96786      6.50896         0.022852      0.004727      0.030975
      4.92559     10.80469     11.25426        -0.006127      0.006283      0.007381
      7.02917      9.70001      1.90833         0.002807     -0.006593      0.015471
     -4.81655     10.92522     11.56215        -0.013833      0.015301     -0.014773
      8.79064      2.93365      2.56166         0.003608     -0.011023     -0.016921
      4.55198      5.32086      6.62233        -0.008547     -0.003648      0.003537
      5.00533      2.50430      2.35391         0.009291      0.019668      0.016657
      2.26143      9.24743     11.04792        -0.000837      0.033821      0.012336
      0.17481     10.85558      6.77105         0.005452     -0.008014      0.001285
      9.27641      5.19083      6.66607         0.013568     -0.019182      0.002613
      0.11923      2.59116     11.05878        -0.009658      0.010365     -0.001072
      2.18398      1.20271      2.05938        -0.011926      0.010146      0.032781
      6.99325      6.72604      2.34964        -0.010277      0.027536     -0.032046
     11.49576      4.06207      2.02050        -0.004763     -0.008336     -0.030829
     -2.56903     11.73899     10.77890         0.016400     -0.002804      0.019174
     -1.91458      4.01059     11.34879         0.005915     -0.000182      0.022686
     -2.26187      4.16104      6.56820        -0.002758     -0.013906      0.006480
      4.51608      7.94772      6.45492        -0.007073     -0.020269      0.006205
      4.85271      0.16392      7.04917        -0.007605     -0.004616      0.010358
      4.60108      8.31131     11.02469         0.000426      0.012737      0.012522
      4.74411      8.04194      2.47080         0.019778      0.015314     -0.017988
     -2.16839     12.03360      2.39505        -0.022272     -0.014854     -0.008689
     -4.49503      7.97013      6.67247         0.019568      0.000675      0.003059
      2.36857      4.26033     11.18989        -0.026532     -0.015134      0.018834
      2.45973      3.69093      2.22810         0.001767      0.005716     -0.045543
      9.28285      0.10239     11.24816        -0.008571     -0.014171     -0.004431
      8.97332      8.19738      2.57536        -0.031487     -0.023437     -0.011997
      9.09214      0.28016      6.98543         0.007612      0.010464      0.011382
      2.30264      4.33170      6.40109        -0.009649     -0.004263      0.001950
     -4.48627      8.16571     10.75442         0.001827      0.012231     -0.015438
      9.37475      0.32669      2.14957        -0.006508      0.011212     -0.015390
      0.20486      2.68725      2.21253        -0.014071      0.028908     -0.013144
     -0.13375     10.73389     11.21661        -0.000363      0.007827      0.006981
     -2.49475      6.70011     11.02672         0.004420     -0.000962      0.000397
     -0.02366      5.04809      7.00625         0.006876     -0.005702      0.001087
      2.43568      9.83766      6.75843        -0.005670     -0.000145      0.005029
      4.30112      2.84970      6.67956         0.016218     -0.010982      0.011582
      6.83783      9.20292     11.41500         0.000464     -0.007040     -0.012066
      4.43080     10.82077      2.24108         0.005195     -0.007875     -0.018034
      2.58967      1.34016     11.24372        -0.016364      0.006352     -0.017925
      9.28183      5.73852      2.32966         0.027491      0.030322     -0.027752
      6.81070      6.61208      6.77743         0.000724      0.000961      0.033437
      6.96433      0.96198      2.62116        -0.008533      0.009739      0.004893
     -2.06204      9.50704      6.57637         0.008374      0.001861     -0.000690
      2.70587      6.79194     10.85617         0.007533      0.009150      0.034268
      4.74385      5.39104      2.20028         0.008931     -0.006547     -0.005847
     11.72943      1.59666     11.15017         0.006809     -0.014466      0.007795
     -4.46297     10.43348      1.85208        -0.008190      0.017832      0.002810
      9.66901      2.72392      6.49595        -0.006494     -0.008488      0.007449
     -1.17310      2.46726     13.17902         0.005091     -0.011511     -0.021177
     -1.33827     10.43772      8.89823         0.002995     -0.006603     -0.006644
     -1.78653      5.17153      8.77871         0.012050      0.005828      0.015741
      3.25214      8.29117      8.93126        -0.017444      0.000248     -0.009877
      5.29081      1.22625      4.50027         0.038519      0.003967     -0.014775
      5.13785      9.29247     13.25475        -0.006953     -0.002239     -0.013436
     -3.25648     12.07160     13.14475        -0.026337      0.056152     -0.028395
     10.27141      4.21246      4.55768         0.019326      0.004971     -0.009138
      5.48932      6.50678      4.48986        -0.014503     -0.002781     -0.005189
     -2.78025      8.00347      8.91487         0.023159     -0.011149      0.007954
      1.97045      5.25396      8.80848        -0.014208      0.020067      0.012424
      3.88886      4.04300      4.53717        -0.010399      0.002120     -0.011251
     10.90536      0.14920      0.19403         0.024779     -0.012537      0.002957
      8.63738      8.82307      0.19086        -0.003888     -0.001648     -0.007459
      8.77767      1.16145      4.56162        -0.005009     -0.021398     -0.000129
      1.52868     10.81400      8.88238         0.010015      0.004368     -0.012594
      1.61016      2.66824      0.13550        -0.001156     -0.044588      0.008082
      8.39771      6.71637      4.46348         0.026903      0.019180      0.016130
 -----------------------------------------------------------------------------------
    total drift:                               -0.045594      0.004238      0.308719


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41435934 eV

  energy  without entropy=    -1006.41435934  energy(sigma->0) =    -1006.41435934
 
 d Force = 0.1687057E-02[ 0.105E-02, 0.233E-02]  d Energy = 0.2051450E-02-0.364E-03
 d Force = 0.1606858E+01[ 0.160E+01, 0.161E+01]  d Ewald  = 0.3456442E+01-0.185E+01


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


    POTLOK:  cpu time      2.2728: real time      2.2782


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


 stress matrix after NEB project (eV)
      0.20599      0.10283      0.09652
      0.10310     -0.19751      0.13709
      0.09712      0.13584     -0.10361
  FORCES: max atom, RMS     0.098515    0.029335
  FORCE total and by dimension    0.306263    0.062458
  Stress total and by dimension    0.411550    0.205988
 Conjugate gradient step on ions:
 trial-energy change:   -0.002051  1 .order   -0.001718   -0.002386   -0.001050
  (g-gl).g = 0.940E-02      g.g   = 0.923E-02  gl.gl    = 0.968E-02
 g(Force)  = 0.906E-02   g(Stress)= 0.171E-03 ortho     =-0.156E-02
 gamma     =   0.97131
 trial     =   0.30940
 opt step  =   0.39311  (harmonic =   0.55237) maximal distance =0.00592379
 next E    = -1006.414508   (d E  =  -0.00220)


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


    WAVPRE:  cpu time      0.0184: real time      0.0186
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43021.27 KBytes
  max/ min on nodes  :       1483.25        917.23

    ORTHCH:  cpu time      0.1586: real time      0.1590
    POTLOK:  cpu time      2.2540: real time      2.2594
    EDDIAG:  cpu time      0.4738: real time      0.4749
     LOOP+:  cpu time    391.3692: real time    392.4101


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.4554: real time      2.4612
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4626: real time      2.4685

 eigenvalue-minimisations  :  2790
 total energy-change (2. order) : 0.5056703E-03  (-0.1985917E-01)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738416 magnetization       0.0309480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.81821405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43083720
  PAW double counting   =     84731.81126136   -92165.40646594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93445502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41385367 eV

  energy without entropy =    -1006.41385367  energy(sigma->0) =    -1006.41385367


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




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


    TRIAL :  cpu time      3.2895: real time      3.2973
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2907: real time      3.2989

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.6052175E-03  (-0.6052200E-03)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738416 magnetization       0.0309480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.81821405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43083720
  PAW double counting   =     84731.81126136   -92165.40646594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93506024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41445889 eV

  energy without entropy =    -1006.41445889  energy(sigma->0) =    -1006.41445889


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




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


    TRIAL :  cpu time      3.5386: real time      3.5470
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5397: real time      3.5486

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.4060911E-04  (-0.4060706E-04)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738416 magnetization       0.0309480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.81821405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43083720
  PAW double counting   =     84731.81126136   -92165.40646594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93510085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41449950 eV

  energy without entropy =    -1006.41449950  energy(sigma->0) =    -1006.41449950


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




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


    TRIAL :  cpu time      3.5744: real time      3.5828
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5753: real time      3.5841

 eigenvalue-minimisations  :  3810
 total energy-change (2. order) :-0.2814253E-05  (-0.2815767E-05)
 number of electron     771.0000153 magnetization       1.0000000
 augmentation part      164.1738416 magnetization       0.0309480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.81821405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43083720
  PAW double counting   =     84731.81126136   -92165.40646594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93510366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41450232 eV

  energy without entropy =    -1006.41450232  energy(sigma->0) =    -1006.41450232


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




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


    TRIAL :  cpu time      2.7282: real time      2.7347
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      2.8682: real time      2.8754

 eigenvalue-minimisations  :  2990
 total energy-change (2. order) :-0.5508045E-06  (-0.5503136E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1706240 magnetization       0.0312778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.81821405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43083720
  PAW double counting   =     84731.81126136   -92165.40646594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93510421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41450287 eV

  energy without entropy =    -1006.41450287  energy(sigma->0) =    -1006.41450287


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




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


    POTLOK:  cpu time      0.4113: real time      0.4122
    SETDIJ:  cpu time      1.7936: real time      1.7978
    TRIAL :  cpu time      1.7986: real time      1.8031
    CORREC:  cpu time      3.0648: real time      3.0723
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2078: real time      7.2255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225504E-04  (-0.1974290E-04)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1717791 magnetization       0.0313134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64045.36231073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29731694
  PAW double counting   =     84735.63404948   -92169.17659106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.31016254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41451512 eV

  energy without entropy =    -1006.41451512  energy(sigma->0) =    -1006.41451512


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4162: real time      0.4172
    SETDIJ:  cpu time      1.7752: real time      1.7793
    TRIAL :  cpu time      1.7547: real time      1.7591
    CORREC:  cpu time      2.5977: real time      2.6038
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      6.6839: real time      6.7000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830772E-04  ( 0.8001356E-04)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1723638 magnetization       0.0313682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64045.60835253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30804428
  PAW double counting   =     84735.79537077   -92169.44115434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.97162439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41453343 eV

  energy without entropy =    -1006.41453343  energy(sigma->0) =    -1006.41453343


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4234: real time      0.4244
    SETDIJ:  cpu time      1.8292: real time      1.8335
    TRIAL :  cpu time      1.8218: real time      1.8264
    CORREC:  cpu time      3.3507: real time      3.3598
    CHARGE:  cpu time      0.1687: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time      7.5947: real time      7.6146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2935235E-04  (-0.6861718E-05)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1721696 magnetization       0.0313017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64045.88139798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32558106
  PAW double counting   =     84735.34958260   -92168.98836285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.72314838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41456278 eV

  energy without entropy =    -1006.41456278  energy(sigma->0) =    -1006.41456278


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8472: real time      1.8515
    TRIAL :  cpu time      1.9008: real time      1.9056
    CORREC:  cpu time      3.1502: real time      3.1579
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.4803: real time      7.4988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8117087E-05  (-0.2807870E-04)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1750335 magnetization       0.0310191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64045.86325106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.32704766
  PAW double counting   =     84735.06738954   -92168.65218070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.79675910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41457090 eV

  energy without entropy =    -1006.41457090  energy(sigma->0) =    -1006.41457090


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.8259: real time      1.8302
    TRIAL :  cpu time      1.7128: real time      1.7171
    CORREC:  cpu time      3.1261: real time      3.1337
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2197: real time      7.2378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2207007E-04  (-0.1265007E-04)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1763724 magnetization       0.0310128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.56155544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37019569
  PAW double counting   =     84733.98499360   -92167.60143681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.10997279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41459297 eV

  energy without entropy =    -1006.41459297  energy(sigma->0) =    -1006.41459297


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




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


    POTLOK:  cpu time      0.4133: real time      0.4143
    SETDIJ:  cpu time      1.8533: real time      1.8577
    TRIAL :  cpu time      1.7815: real time      1.7859
    CORREC:  cpu time      3.1284: real time      3.1361
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3159: real time      7.3338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024893E-04  (-0.7284114E-05)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1762482 magnetization       0.0310958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.95914037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39470548
  PAW double counting   =     84733.39884783   -92167.02325616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.72894277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460322 eV

  energy without entropy =    -1006.41460322  energy(sigma->0) =    -1006.41460322


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4175
    SETDIJ:  cpu time      1.8306: real time      1.8349
    TRIAL :  cpu time      1.8172: real time      1.8220
    CORREC:  cpu time      3.1862: real time      3.1940
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.4200: real time      7.4393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5044232E-05  (-0.1181114E-05)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1760159 magnetization       0.0311344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.02743653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39993126
  PAW double counting   =     84733.19318045   -92166.78524326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.69822296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460826 eV

  energy without entropy =    -1006.41460826  energy(sigma->0) =    -1006.41460826


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4800: real time      0.4812
    SETDIJ:  cpu time      1.8416: real time      1.8460
    TRIAL :  cpu time      1.8496: real time      1.8543
    CORREC:  cpu time      3.1561: real time      3.1638
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4670: real time      7.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1420340E-05  (-0.6860554E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1758425 magnetization       0.0311515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64047.01521595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39929060
  PAW double counting   =     84733.20392849   -92166.78527015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.72052261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460684 eV

  energy without entropy =    -1006.41460684  energy(sigma->0) =    -1006.41460684


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4172
    SETDIJ:  cpu time      1.8319: real time      1.8362
    TRIAL :  cpu time      1.7167: real time      1.7210
    CORREC:  cpu time      3.0734: real time      3.0809
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1777: real time      7.1953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1336259E-05  (-0.5428022E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1756886 magnetization       0.0311629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.99872346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39808539
  PAW double counting   =     84733.25282260   -92166.83210273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.73787007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460550 eV

  energy without entropy =    -1006.41460550  energy(sigma->0) =    -1006.41460550


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4149
    SETDIJ:  cpu time      1.8369: real time      1.8412
    TRIAL :  cpu time      1.8058: real time      1.8104
    CORREC:  cpu time      3.1367: real time      3.1444
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3322: real time      7.3504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1136781E-05  (-0.4684701E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1755517 magnetization       0.0311709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.98225882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39694343
  PAW double counting   =     84733.29355709   -92166.87058443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.75544441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460437 eV

  energy without entropy =    -1006.41460437  energy(sigma->0) =    -1006.41460437


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4177: real time      0.4187
    SETDIJ:  cpu time      1.8487: real time      1.8531
    TRIAL :  cpu time      1.7709: real time      1.7754
    CORREC:  cpu time      3.2153: real time      3.2231
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3984: real time      7.4166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9356736E-06  (-0.4147944E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1754286 magnetization       0.0311765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.96660716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39587380
  PAW double counting   =     84733.32979463   -92166.90484977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.77199772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460343 eV

  energy without entropy =    -1006.41460343  energy(sigma->0) =    -1006.41460343


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4883
    SETDIJ:  cpu time      1.8802: real time      1.8847
    TRIAL :  cpu time      1.8236: real time      1.8282
    CORREC:  cpu time      3.2243: real time      3.2321
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5677: real time      7.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7395138E-06  (-0.3718319E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1753173 magnetization       0.0311804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.95180475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39486974
  PAW double counting   =     84733.36271016   -92166.93607349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.78748713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460269 eV

  energy without entropy =    -1006.41460269  energy(sigma->0) =    -1006.41460269


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8415: real time      1.8459
    TRIAL :  cpu time      1.7153: real time      1.7195
    CORREC:  cpu time      3.0727: real time      3.0802
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.1967: real time      7.2146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5830516E-06  (-0.3341398E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1752160 magnetization       0.0311829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.93786429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39392722
  PAW double counting   =     84733.39295591   -92166.96489337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.80191035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460211 eV

  energy without entropy =    -1006.41460211  energy(sigma->0) =    -1006.41460211


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4148
    SETDIJ:  cpu time      1.8353: real time      1.8397
    TRIAL :  cpu time      1.7638: real time      1.7682
    CORREC:  cpu time      3.1630: real time      3.1707
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3154: real time      7.3333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4657195E-06  (-0.3023527E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1751233 magnetization       0.0311848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.92473105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39304249
  PAW double counting   =     84733.42075890   -92166.99146320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.81539156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460164 eV

  energy without entropy =    -1006.41460164  energy(sigma->0) =    -1006.41460164


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4140: real time      0.4150
    SETDIJ:  cpu time      1.8274: real time      1.8317
    TRIAL :  cpu time      1.7809: real time      1.7854
    CORREC:  cpu time      3.1604: real time      3.1697
    CHARGE:  cpu time      0.1466: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.3306: real time      7.3500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3748137E-06  (-0.2752525E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1750379 magnetization       0.0311861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.91236378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39221143
  PAW double counting   =     84733.44645821   -92167.01609479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.82799512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460127 eV

  energy without entropy =    -1006.41460127  energy(sigma->0) =    -1006.41460127


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4793
    SETDIJ:  cpu time      1.9075: real time      1.9120
    TRIAL :  cpu time      1.9058: real time      1.9106
    CORREC:  cpu time      3.2944: real time      3.3024
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.7285: real time      7.7474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3017922E-06  (-0.2513956E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1749590 magnetization       0.0311869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.90070896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39142996
  PAW double counting   =     84733.47032089   -92167.03902171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.83980392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460097 eV

  energy without entropy =    -1006.41460097  energy(sigma->0) =    -1006.41460097


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4554
    SETDIJ:  cpu time      1.8344: real time      1.8387
    TRIAL :  cpu time      1.7099: real time      1.7142
    CORREC:  cpu time      3.1030: real time      3.1106
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2414: real time      7.2594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2424640E-06  (-0.2315740E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1748852 magnetization       0.0311872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.88971294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39069452
  PAW double counting   =     84733.49253963   -92167.06039388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.85091082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460073 eV

  energy without entropy =    -1006.41460073  energy(sigma->0) =    -1006.41460073


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4189
    SETDIJ:  cpu time      1.8575: real time      1.8619
    TRIAL :  cpu time      1.7353: real time      1.7397
    CORREC:  cpu time      3.1751: real time      3.1828
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3252: real time      7.3432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1898006E-06  (-0.2126968E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1748160 magnetization       0.0311873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.87926261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38999710
  PAW double counting   =     84733.51346144   -92167.08052782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86145142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460054 eV

  energy without entropy =    -1006.41460054  energy(sigma->0) =    -1006.41460054


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4136: real time      0.4146
    SETDIJ:  cpu time      1.8400: real time      1.8444
    TRIAL :  cpu time      1.7275: real time      1.7318
    CORREC:  cpu time      3.1618: real time      3.1762
    CHARGE:  cpu time      0.1888: real time      0.1892
    --------------------------------------------
      LOOP:  cpu time      7.3331: real time      7.3577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1439912E-06  (-0.1968638E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1747507 magnetization       0.0311872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.86935226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38933609
  PAW double counting   =     84733.53327585   -92167.09960201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87144083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460039 eV

  energy without entropy =    -1006.41460039  energy(sigma->0) =    -1006.41460039


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4897
    SETDIJ:  cpu time      1.8256: real time      1.8304
    TRIAL :  cpu time      1.8673: real time      1.8723
    CORREC:  cpu time      3.2157: real time      3.2245
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.5623: real time      7.5830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1031585E-06  (-0.1828586E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1746888 magnetization       0.0311871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.85992417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38870703
  PAW double counting   =     84733.55218537   -92167.11781305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88093825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460029 eV

  energy without entropy =    -1006.41460029  energy(sigma->0) =    -1006.41460029


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




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      1.8586: real time      1.8634
    TRIAL :  cpu time      1.7155: real time      1.7204
    CORREC:  cpu time      3.1170: real time      3.1254
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2741: real time      7.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6785558E-07  (-0.1688986E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1746307 magnetization       0.0311869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.85095222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38810795
  PAW double counting   =     84733.57027689   -92167.13524155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88997405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460022 eV

  energy without entropy =    -1006.41460022  energy(sigma->0) =    -1006.41460022


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




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4129: real time      0.4141
    SETDIJ:  cpu time      1.8571: real time      1.8618
    TRIAL :  cpu time      1.7278: real time      1.7329
    CORREC:  cpu time      3.1912: real time      3.1997
    CHARGE:  cpu time      0.1382: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3282: real time      7.3487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4275353E-07  (-0.1550343E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1745764 magnetization       0.0311866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.84249640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38754256
  PAW double counting   =     84733.58747327   -92167.15181496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.89848743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460018 eV

  energy without entropy =    -1006.41460018  energy(sigma->0) =    -1006.41460018


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




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4152: real time      0.4162
    SETDIJ:  cpu time      1.8287: real time      1.8335
    TRIAL :  cpu time      1.7181: real time      1.7228
    CORREC:  cpu time      3.1164: real time      3.1251
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.2351: real time      7.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2737215E-07  (-0.1413086E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1745261 magnetization       0.0311864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.83460521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38701392
  PAW double counting   =     84733.60369253   -92167.16745781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.90642635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460015 eV

  energy without entropy =    -1006.41460015  energy(sigma->0) =    -1006.41460015


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




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4397: real time      0.4408
    SETDIJ:  cpu time      1.8368: real time      1.8416
    TRIAL :  cpu time      1.8052: real time      1.8105
    CORREC:  cpu time      3.2749: real time      3.2837
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.5167: real time      7.5374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1967419E-07  (-0.1276834E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1744800 magnetization       0.0311861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.82732095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38652500
  PAW double counting   =     84733.61881669   -92167.18205614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.91374751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460013 eV

  energy without entropy =    -1006.41460013  energy(sigma->0) =    -1006.41460013


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




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4508
    SETDIJ:  cpu time      1.8220: real time      1.8268
    TRIAL :  cpu time      1.7114: real time      1.7161
    CORREC:  cpu time      3.1220: real time      3.1303
    CHARGE:  cpu time      0.1393: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.2454: real time      7.2653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1782610E-07  (-0.1146543E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1744380 magnetization       0.0311859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.82067640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38607821
  PAW double counting   =     84733.63274532   -92167.19551045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.92041956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460011 eV

  energy without entropy =    -1006.41460011  energy(sigma->0) =    -1006.41460011


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




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4169: real time      0.4179
    SETDIJ:  cpu time      1.8278: real time      1.8326
    TRIAL :  cpu time      1.7032: real time      1.7081
    CORREC:  cpu time      3.0783: real time      3.0866
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1656: real time      7.1851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2000888E-07  (-0.1030049E-06)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1743999 magnetization       0.0311856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.81467310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38567382
  PAW double counting   =     84733.64545178   -92167.20779236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.92644301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460009 eV

  energy without entropy =    -1006.41460009  energy(sigma->0) =    -1006.41460009


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




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4140
    SETDIJ:  cpu time      1.8351: real time      1.8398
    TRIAL :  cpu time      1.7176: real time      1.7225
    CORREC:  cpu time      3.1043: real time      3.1126
    EDDIAG:  cpu time      0.4887: real time      0.4899
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.7072: real time      7.7280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2353045E-07  (-0.9295650E-07)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1743651 magnetization       0.0311854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.88278263
  Ewald energy   TEWEN  =     -5721.65644146
  -Hartree energ DENC   =    -64046.80926096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38530870
  PAW double counting   =     84733.65700984   -92167.21896832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.93187211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460007 eV

  energy without entropy =    -1006.41460007  energy(sigma->0) =    -1006.41460007


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


  average scaling for gradient   0.5672


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5323       2 -52.8049       3 -52.0584       4 -52.4927       5 -53.3540
       6 -52.1463       7 -52.2885       8 -53.2033       9 -53.4645      10-104.5633
      11-105.3519      12-105.1237      13-105.1186      14-104.7221      15-105.0630
      16-104.4573      17-105.2238      18-105.5484      19-105.7939      20-104.6026
      21-106.0660      22-105.0678      23-104.4751      24 -85.6520      25 -85.5696
      26 -85.1267      27 -85.0851      28 -85.3871      29 -85.4253      30 -85.6475
      31 -84.2912      32 -85.0797      33 -84.9191      34 -84.4162      35 -84.8781
      36 -85.4172      37 -85.1005      38-124.8707      39-125.7569      40-124.0605
      41-125.3111      42-124.2436      43-124.2768      44-125.2148      45-125.5757
      46-125.4228      47-125.0022      48-125.5793      49-125.1958      50-125.2147
      51-125.5584      52-125.3199      53-124.6073      54-124.8828      55-125.8667
      56-122.6090      57-125.7790      58-124.6381      59-126.7821      60-123.6059
      61-123.6217      62-126.5867      63-123.8580      64-125.1264      65-122.3371
      66-123.7771      67-124.6235      68-122.4757      69-126.6738      70-125.8118
      71-125.8046      72-125.2187      73-125.8122      74-124.5648      75-123.8828
      76-125.0060      77-126.2531      78-125.0471      79-125.0734      80-125.5319
      81-125.0475      82-125.0895      83-125.3118      84-123.4952      85-125.9730
      86-123.5531      87-125.8591      88-123.8396      89-124.5269      90-125.6041
      91-126.2590      92-124.6065      93-124.7990      94-125.5129      95-125.3481
      96-125.1261      97-125.4808      98-125.3363      99-125.5029     100-124.5765
     101-124.9606     102-124.9803     103-125.1894     104-124.9942     105-125.6528
     106-125.3957     107-125.0639     108-124.7757     109-125.2661
 
 
 
 E-fermi :   1.2253     XC(G=0):  -6.8379     alpha+bet : -6.3211

 Fermi energy:         1.2252955099

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4132      1.00000
      2    -139.3002      1.00000
      3    -139.1479      1.00000
      4    -138.7405      1.00000
      5    -138.4322      1.00000
      6    -138.2221      1.00000
      7    -138.0801      1.00000
      8    -137.9912      1.00000
      9    -113.8814      1.00000
     10    -106.8899      1.00000
     11    -106.6191      1.00000
     12    -106.3741      1.00000
     13    -106.1760      1.00000
     14    -106.0457      1.00000
     15    -105.9478      1.00000
     16    -105.9419      1.00000
     17    -105.8923      1.00000
     18    -105.8875      1.00000
     19    -105.5458      1.00000
     20    -105.4239      1.00000
     21    -105.3855      1.00000
     22    -105.2983      1.00000
     23    -105.2812      1.00000
     24     -93.6517      1.00000
     25     -93.6362      1.00000
     26     -93.6089      1.00000
     27     -93.5481      1.00000
     28     -93.5327      1.00000
     29     -93.4743      1.00000
     30     -93.4032      1.00000
     31     -93.3671      1.00000
     32     -93.3236      1.00000
     33     -92.9915      1.00000
     34     -92.9658      1.00000
     35     -92.9083      1.00000
     36     -92.6911      1.00000
     37     -92.6523      1.00000
     38     -92.6017      1.00000
     39     -92.4947      1.00000
     40     -92.4280      1.00000
     41     -92.3874      1.00000
     42     -92.3500      1.00000
     43     -92.3026      1.00000
     44     -92.2619      1.00000
     45     -92.2326      1.00000
     46     -92.2060      1.00000
     47     -92.1527      1.00000
     48     -69.8510      1.00000
     49     -69.8016      1.00000
     50     -69.7208      1.00000
     51     -66.6324      1.00000
     52     -66.6199      1.00000
     53     -66.6052      1.00000
     54     -66.3644      1.00000
     55     -66.3432      1.00000
     56     -66.3350      1.00000
     57     -66.1313      1.00000
     58     -66.1083      1.00000
     59     -66.0670      1.00000
     60     -65.9361      1.00000
     61     -65.9016      1.00000
     62     -65.8764      1.00000
     63     -65.8040      1.00000
     64     -65.7855      1.00000
     65     -65.7372      1.00000
     66     -65.7182      1.00000
     67     -65.7054      1.00000
     68     -65.6721      1.00000
     69     -65.6672      1.00000
     70     -65.6550      1.00000
     71     -65.6501      1.00000
     72     -65.6432      1.00000
     73     -65.6351      1.00000
     74     -65.6321      1.00000
     75     -65.6280      1.00000
     76     -65.5833      1.00000
     77     -65.5577      1.00000
     78     -65.3158      1.00000
     79     -65.2876      1.00000
     80     -65.2163      1.00000
     81     -65.2046      1.00000
     82     -65.1596      1.00000
     83     -65.1454      1.00000
     84     -65.1338      1.00000
     85     -65.0926      1.00000
     86     -65.0830      1.00000
     87     -65.0667      1.00000
     88     -65.0609      1.00000
     89     -65.0403      1.00000
     90     -65.0122      1.00000
     91     -64.9547      1.00000
     92     -64.9452      1.00000
     93     -25.4784      1.00000
     94     -25.3804      1.00000
     95     -25.2443      1.00000
     96     -24.5883      1.00000
     97     -24.5398      1.00000
     98     -24.5216      1.00000
     99     -24.4568      1.00000
    100     -24.3803      1.00000
    101     -24.2881      1.00000
    102     -24.2635      1.00000
    103     -24.1995      1.00000
    104     -24.1091      1.00000
    105     -23.7713      1.00000
    106     -23.6329      1.00000
    107     -23.2563      1.00000
    108     -22.9139      1.00000
    109     -22.8762      1.00000
    110     -22.8068      1.00000
    111     -22.7424      1.00000
    112     -22.6559      1.00000
    113     -22.6276      1.00000
    114     -22.4795      1.00000
    115     -22.4366      1.00000
    116     -22.4114      1.00000
    117     -22.3842      1.00000
    118     -22.3303      1.00000
    119     -22.2743      1.00000
    120     -22.2557      1.00000
    121     -22.1667      1.00000
    122     -22.1543      1.00000
    123     -22.1449      1.00000
    124     -22.1089      1.00000
    125     -22.0940      1.00000
    126     -22.0601      1.00000
    127     -21.9940      1.00000
    128     -21.9570      1.00000
    129     -21.9404      1.00000
    130     -21.9134      1.00000
    131     -21.8921      1.00000
    132     -21.8773      1.00000
    133     -21.8654      1.00000
    134     -21.7869      1.00000
    135     -21.7548      1.00000
    136     -21.7344      1.00000
    137     -21.6847      1.00000
    138     -21.6834      1.00000
    139     -21.6406      1.00000
    140     -21.6318      1.00000
    141     -21.5668      1.00000
    142     -21.5044      1.00000
    143     -21.4664      1.00000
    144     -21.3574      1.00000
    145     -21.3132      1.00000
    146     -21.2967      1.00000
    147     -21.2716      1.00000
    148     -21.2026      1.00000
    149     -21.1569      1.00000
    150     -21.0980      1.00000
    151     -20.7125      1.00000
    152     -20.6964      1.00000
    153     -20.5681      1.00000
    154     -20.4822      1.00000
    155     -20.4332      1.00000
    156     -20.2128      1.00000
    157     -20.1776      1.00000
    158     -20.1078      1.00000
    159     -20.0993      1.00000
    160     -19.8672      1.00000
    161     -19.8087      1.00000
    162     -18.6914      1.00000
    163     -18.5558      1.00000
    164     -18.4023      1.00000
    165     -13.8732      1.00000
    166     -13.5137      1.00000
    167     -13.4090      1.00000
    168     -12.7357      1.00000
    169     -12.5424      1.00000
    170     -12.3809      1.00000
    171     -12.2465      1.00000
    172     -11.7109      1.00000
    173     -11.6120      1.00000
    174     -11.5621      1.00000
    175     -11.5156      1.00000
    176     -11.3066      1.00000
    177     -11.1559      1.00000
    178     -10.9173      1.00000
    179     -10.7773      1.00000
    180     -10.5872      1.00000
    181     -10.4684      1.00000
    182     -10.4277      1.00000
    183     -10.1680      1.00000
    184     -10.1320      1.00000
    185     -10.0663      1.00000
    186     -10.0150      1.00000
    187      -9.9336      1.00000
    188      -9.8645      1.00000
    189      -9.7985      1.00000
    190      -9.7321      1.00000
    191      -9.6699      1.00000
    192      -9.6137      1.00000
    193      -9.5860      1.00000
    194      -9.4876      1.00000
    195      -9.4208      1.00000
    196      -9.3863      1.00000
    197      -9.3160      1.00000
    198      -9.2073      1.00000
    199      -9.1617      1.00000
    200      -9.1423      1.00000
    201      -9.0682      1.00000
    202      -9.0270      1.00000
    203      -8.9999      1.00000
    204      -8.9438      1.00000
    205      -8.8712      1.00000
    206      -8.7802      1.00000
    207      -8.7370      1.00000
    208      -8.6817      1.00000
    209      -8.6519      1.00000
    210      -8.6095      1.00000
    211      -8.5526      1.00000
    212      -8.5459      1.00000
    213      -8.4856      1.00000
    214      -8.4570      1.00000
    215      -8.3869      1.00000
    216      -8.3276      1.00000
    217      -8.2356      1.00000
    218      -8.1804      1.00000
    219      -7.9366      1.00000
    220      -7.8880      1.00000
    221      -7.7294      1.00000
    222      -7.6865      1.00000
    223      -7.6675      1.00000
    224      -7.5112      1.00000
    225      -7.3872      1.00000
    226      -7.3515      1.00000
    227      -7.2425      1.00000
    228      -7.1950      1.00000
    229      -7.0130      1.00000
    230      -6.9080      1.00000
    231      -6.8647      1.00000
    232      -6.8495      1.00000
    233      -6.8087      1.00000
    234      -6.8024      1.00000
    235      -6.7054      1.00000
    236      -6.6939      1.00000
    237      -6.6304      1.00000
    238      -6.5598      1.00000
    239      -6.5550      1.00000
    240      -6.5366      1.00000
    241      -6.5125      1.00000
    242      -6.4377      1.00000
    243      -6.4295      1.00000
    244      -6.3854      1.00000
    245      -6.3606      1.00000
    246      -6.3385      1.00000
    247      -6.3195      1.00000
    248      -6.2972      1.00000
    249      -6.2847      1.00000
    250      -6.2593      1.00000
    251      -6.2525      1.00000
    252      -6.2207      1.00000
    253      -6.1839      1.00000
    254      -6.1730      1.00000
    255      -6.1303      1.00000
    256      -6.0990      1.00000
    257      -6.0803      1.00000
    258      -6.0267      1.00000
    259      -6.0143      1.00000
    260      -5.9734      1.00000
    261      -5.9442      1.00000
    262      -5.9157      1.00000
    263      -5.8385      1.00000
    264      -5.7780      1.00000
    265      -5.7463      1.00000
    266      -5.7115      1.00000
    267      -5.6631      1.00000
    268      -5.6542      1.00000
    269      -5.6217      1.00000
    270      -5.5701      1.00000
    271      -5.5371      1.00000
    272      -5.4789      1.00000
    273      -5.4415      1.00000
    274      -5.4013      1.00000
    275      -5.3835      1.00000
    276      -5.2777      1.00000
    277      -5.2413      1.00000
    278      -5.2222      1.00000
    279      -5.2082      1.00000
    280      -5.1945      1.00000
    281      -5.1533      1.00000
    282      -5.1328      1.00000
    283      -5.1302      1.00000
    284      -5.1063      1.00000
    285      -5.0607      1.00000
    286      -5.0202      1.00000
    287      -4.9996      1.00000
    288      -4.9816      1.00000
    289      -4.9340      1.00000
    290      -4.9270      1.00000
    291      -4.8999      1.00000
    292      -4.8873      1.00000
    293      -4.8643      1.00000
    294      -4.8141      1.00000
    295      -4.7901      1.00000
    296      -4.7723      1.00000
    297      -4.7396      1.00000
    298      -4.7249      1.00000
    299      -4.6720      1.00000
    300      -4.6615      1.00000
    301      -4.6276      1.00000
    302      -4.6060      1.00000
    303      -4.5709      1.00000
    304      -4.5626      1.00000
    305      -4.5251      1.00000
    306      -4.5045      1.00000
    307      -4.4688      1.00000
    308      -4.4548      1.00000
    309      -4.4372      1.00000
    310      -4.4056      1.00000
    311      -4.3937      1.00000
    312      -4.3839      1.00000
    313      -4.3551      1.00000
    314      -4.3354      1.00000
    315      -4.3085      1.00000
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    414       6.7051      0.00000
    415       6.7225      0.00000
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    417       6.8160      0.00000
    418       6.8318      0.00000
    419       6.8802      0.00000
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    520       9.9059      0.00000
 Fermi energy:         1.2252955099

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4134      1.00000
      2    -139.3005      1.00000
      3    -139.1479      1.00000
      4    -138.7405      1.00000
      5    -138.4322      1.00000
      6    -138.2224      1.00000
      7    -138.0801      1.00000
      8    -137.9914      1.00000
      9    -113.8326      1.00000
     10    -106.8898      1.00000
     11    -106.6191      1.00000
     12    -106.3741      1.00000
     13    -106.1760      1.00000
     14    -106.0456      1.00000
     15    -105.9478      1.00000
     16    -105.9419      1.00000
     17    -105.8922      1.00000
     18    -105.8876      1.00000
     19    -105.5458      1.00000
     20    -105.4239      1.00000
     21    -105.3855      1.00000
     22    -105.2983      1.00000
     23    -105.2812      1.00000
     24     -93.6519      1.00000
     25     -93.6365      1.00000
     26     -93.6092      1.00000
     27     -93.5482      1.00000
     28     -93.5328      1.00000
     29     -93.4743      1.00000
     30     -93.4032      1.00000
     31     -93.3671      1.00000
     32     -93.3235      1.00000
     33     -92.9915      1.00000
     34     -92.9658      1.00000
     35     -92.9083      1.00000
     36     -92.6911      1.00000
     37     -92.6523      1.00000
     38     -92.6017      1.00000
     39     -92.4949      1.00000
     40     -92.4283      1.00000
     41     -92.3878      1.00000
     42     -92.3500      1.00000
     43     -92.3026      1.00000
     44     -92.2619      1.00000
     45     -92.2326      1.00000
     46     -92.2061      1.00000
     47     -92.1526      1.00000
     48     -69.7650      1.00000
     49     -69.7516      1.00000
     50     -69.6679      1.00000
     51     -66.6324      1.00000
     52     -66.6199      1.00000
     53     -66.6052      1.00000
     54     -66.3644      1.00000
     55     -66.3432      1.00000
     56     -66.3350      1.00000
     57     -66.1313      1.00000
     58     -66.1083      1.00000
     59     -66.0669      1.00000
     60     -65.9361      1.00000
     61     -65.9016      1.00000
     62     -65.8764      1.00000
     63     -65.8041      1.00000
     64     -65.7850      1.00000
     65     -65.7372      1.00000
     66     -65.7181      1.00000
     67     -65.7055      1.00000
     68     -65.6721      1.00000
     69     -65.6672      1.00000
     70     -65.6552      1.00000
     71     -65.6501      1.00000
     72     -65.6432      1.00000
     73     -65.6351      1.00000
     74     -65.6321      1.00000
     75     -65.6280      1.00000
     76     -65.5833      1.00000
     77     -65.5581      1.00000
     78     -65.3158      1.00000
     79     -65.2876      1.00000
     80     -65.2163      1.00000
     81     -65.2046      1.00000
     82     -65.1596      1.00000
     83     -65.1454      1.00000
     84     -65.1338      1.00000
     85     -65.0925      1.00000
     86     -65.0831      1.00000
     87     -65.0667      1.00000
     88     -65.0610      1.00000
     89     -65.0404      1.00000
     90     -65.0122      1.00000
     91     -64.9547      1.00000
     92     -64.9452      1.00000
     93     -25.4772      1.00000
     94     -25.3778      1.00000
     95     -25.2443      1.00000
     96     -24.5849      1.00000
     97     -24.5395      1.00000
     98     -24.5200      1.00000
     99     -24.4507      1.00000
    100     -24.3785      1.00000
    101     -24.2879      1.00000
    102     -24.2606      1.00000
    103     -24.1951      1.00000
    104     -24.1086      1.00000
    105     -23.7711      1.00000
    106     -23.6328      1.00000
    107     -23.2545      1.00000
    108     -22.9099      1.00000
    109     -22.8713      1.00000
    110     -22.8050      1.00000
    111     -22.7339      1.00000
    112     -22.6552      1.00000
    113     -22.6236      1.00000
    114     -22.4719      1.00000
    115     -22.4356      1.00000
    116     -22.4093      1.00000
    117     -22.3811      1.00000
    118     -22.3295      1.00000
    119     -22.2695      1.00000
    120     -22.2522      1.00000
    121     -22.1603      1.00000
    122     -22.1513      1.00000
    123     -22.1395      1.00000
    124     -22.1083      1.00000
    125     -22.0919      1.00000
    126     -22.0598      1.00000
    127     -21.9936      1.00000
    128     -21.9564      1.00000
    129     -21.9284      1.00000
    130     -21.9051      1.00000
    131     -21.8899      1.00000
    132     -21.8762      1.00000
    133     -21.8522      1.00000
    134     -21.7864      1.00000
    135     -21.7543      1.00000
    136     -21.7293      1.00000
    137     -21.6841      1.00000
    138     -21.6646      1.00000
    139     -21.6401      1.00000
    140     -21.6316      1.00000
    141     -21.5665      1.00000
    142     -21.5042      1.00000
    143     -21.4489      1.00000
    144     -21.3569      1.00000
    145     -21.3125      1.00000
    146     -21.2716      1.00000
    147     -21.2033      1.00000
    148     -21.1929      1.00000
    149     -21.1568      1.00000
    150     -21.0978      1.00000
    151     -20.7085      1.00000
    152     -20.6790      1.00000
    153     -20.5575      1.00000
    154     -20.4813      1.00000
    155     -20.4328      1.00000
    156     -20.2121      1.00000
    157     -20.1720      1.00000
    158     -20.0998      1.00000
    159     -20.0890      1.00000
    160     -19.8668      1.00000
    161     -19.8064      1.00000
    162     -18.6878      1.00000
    163     -18.5558      1.00000
    164     -18.4018      1.00000
    165     -13.8719      1.00000
    166     -13.5127      1.00000
    167     -13.4074      1.00000
    168     -12.7320      1.00000
    169     -12.5396      1.00000
    170     -12.3806      1.00000
    171     -12.2447      1.00000
    172     -11.7098      1.00000
    173     -11.6103      1.00000
    174     -11.5599      1.00000
    175     -11.5131      1.00000
    176     -11.3053      1.00000
    177     -11.1552      1.00000
    178     -10.9158      1.00000
    179     -10.7770      1.00000
    180     -10.5851      1.00000
    181     -10.4662      1.00000
    182     -10.4259      1.00000
    183     -10.1671      1.00000
    184     -10.1267      1.00000
    185     -10.0624      1.00000
    186     -10.0134      1.00000
    187      -9.9321      1.00000
    188      -9.8632      1.00000
    189      -9.7967      1.00000
    190      -9.7285      1.00000
    191      -9.6684      1.00000
    192      -9.6098      1.00000
    193      -9.5842      1.00000
    194      -9.4871      1.00000
    195      -9.4187      1.00000
    196      -9.3840      1.00000
    197      -9.3136      1.00000
    198      -9.2047      1.00000
    199      -9.1608      1.00000
    200      -9.1406      1.00000
    201      -9.0665      1.00000
    202      -9.0248      1.00000
    203      -8.9988      1.00000
    204      -8.9420      1.00000
    205      -8.8663      1.00000
    206      -8.7765      1.00000
    207      -8.7330      1.00000
    208      -8.6778      1.00000
    209      -8.6503      1.00000
    210      -8.6076      1.00000
    211      -8.5509      1.00000
    212      -8.5450      1.00000
    213      -8.4850      1.00000
    214      -8.4562      1.00000
    215      -8.3866      1.00000
    216      -8.3231      1.00000
    217      -8.2284      1.00000
    218      -8.1794      1.00000
    219      -7.9347      1.00000
    220      -7.8662      1.00000
    221      -7.7257      1.00000
    222      -7.6786      1.00000
    223      -7.6668      1.00000
    224      -7.5082      1.00000
    225      -7.3862      1.00000
    226      -7.3385      1.00000
    227      -7.2392      1.00000
    228      -7.1882      1.00000
    229      -7.0125      1.00000
    230      -6.9051      1.00000
    231      -6.8615      1.00000
    232      -6.8458      1.00000
    233      -6.8022      1.00000
    234      -6.7883      1.00000
    235      -6.6970      1.00000
    236      -6.6639      1.00000
    237      -6.6287      1.00000
    238      -6.5565      1.00000
    239      -6.5509      1.00000
    240      -6.5336      1.00000
    241      -6.5090      1.00000
    242      -6.4335      1.00000
    243      -6.4249      1.00000
    244      -6.3818      1.00000
    245      -6.3579      1.00000
    246      -6.3351      1.00000
    247      -6.3150      1.00000
    248      -6.2892      1.00000
    249      -6.2812      1.00000
    250      -6.2554      1.00000
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    252      -6.2162      1.00000
    253      -6.1751      1.00000
    254      -6.1594      1.00000
    255      -6.1273      1.00000
    256      -6.0869      1.00000
    257      -6.0684      1.00000
    258      -6.0181      1.00000
    259      -6.0089      1.00000
    260      -5.9690      1.00000
    261      -5.9402      1.00000
    262      -5.9136      1.00000
    263      -5.8232      1.00000
    264      -5.7729      1.00000
    265      -5.7405      1.00000
    266      -5.7096      1.00000
    267      -5.6586      1.00000
    268      -5.6477      1.00000
    269      -5.6201      1.00000
    270      -5.5660      1.00000
    271      -5.5339      1.00000
    272      -5.4776      1.00000
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    274      -5.3933      1.00000
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    276      -5.2764      1.00000
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    280      -5.1875      1.00000
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    289      -4.9306      1.00000
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    384      -0.1949      1.00000
    385      -0.0037      1.00000
    386       2.2488      0.00000
    387       3.7452      0.00000
    388       4.3797      0.00000
    389       4.7217      0.00000
    390       4.8199      0.00000
    391       5.0102      0.00000
    392       5.0319      0.00000
    393       5.0504      0.00000
    394       5.1532      0.00000
    395       5.3914      0.00000
    396       5.5672      0.00000
    397       5.6423      0.00000
    398       5.7478      0.00000
    399       5.8743      0.00000
    400       5.8944      0.00000
    401       5.9408      0.00000
    402       5.9895      0.00000
    403       6.0082      0.00000
    404       6.0178      0.00000
    405       6.0330      0.00000
    406       6.0967      0.00000
    407       6.2207      0.00000
    408       6.2794      0.00000
    409       6.3742      0.00000
    410       6.4049      0.00000
    411       6.5128      0.00000
    412       6.6196      0.00000
    413       6.6889      0.00000
    414       6.7139      0.00000
    415       6.7652      0.00000
    416       6.8066      0.00000
    417       6.8372      0.00000
    418       6.8522      0.00000
    419       6.8914      0.00000
    420       6.9163      0.00000
    421       6.9503      0.00000
    422       7.0028      0.00000
    423       7.0093      0.00000
    424       7.0277      0.00000
    425       7.0853      0.00000
    426       7.1164      0.00000
    427       7.1204      0.00000
    428       7.1628      0.00000
    429       7.2023      0.00000
    430       7.2109      0.00000
    431       7.2508      0.00000
    432       7.2880      0.00000
    433       7.2935      0.00000
    434       7.3379      0.00000
    435       7.3545      0.00000
    436       7.3729      0.00000
    437       7.3896      0.00000
    438       7.4243      0.00000
    439       7.4444      0.00000
    440       7.4809      0.00000
    441       7.5066      0.00000
    442       7.5552      0.00000
    443       7.5631      0.00000
    444       7.6172      0.00000
    445       7.6239      0.00000
    446       7.6650      0.00000
    447       7.6930      0.00000
    448       7.7252      0.00000
    449       7.7467      0.00000
    450       7.7553      0.00000
    451       7.7874      0.00000
    452       7.8212      0.00000
    453       7.8541      0.00000
    454       7.8947      0.00000
    455       7.9031      0.00000
    456       7.9332      0.00000
    457       7.9586      0.00000
    458       7.9878      0.00000
    459       8.0061      0.00000
    460       8.0265      0.00000
    461       8.0638      0.00000
    462       8.0984      0.00000
    463       8.1203      0.00000
    464       8.1360      0.00000
    465       8.1742      0.00000
    466       8.1915      0.00000
    467       8.2101      0.00000
    468       8.2236      0.00000
    469       8.2837      0.00000
    470       8.3234      0.00000
    471       8.3334      0.00000
    472       8.3847      0.00000
    473       8.3904      0.00000
    474       8.4053      0.00000
    475       8.4597      0.00000
    476       8.4676      0.00000
    477       8.5153      0.00000
    478       8.5235      0.00000
    479       8.5536      0.00000
    480       8.5723      0.00000
    481       8.6359      0.00000
    482       8.6849      0.00000
    483       8.7185      0.00000
    484       8.7436      0.00000
    485       8.7548      0.00000
    486       8.7874      0.00000
    487       8.8091      0.00000
    488       8.8292      0.00000
    489       8.9141      0.00000
    490       8.9264      0.00000
    491       8.9803      0.00000
    492       8.9878      0.00000
    493       9.0300      0.00000
    494       9.0520      0.00000
    495       9.1200      0.00000
    496       9.1307      0.00000
    497       9.1561      0.00000
    498       9.1865      0.00000
    499       9.2032      0.00000
    500       9.2283      0.00000
    501       9.2804      0.00000
    502       9.2993      0.00000
    503       9.3552      0.00000
    504       9.3619      0.00000
    505       9.3697      0.00000
    506       9.4079      0.00000
    507       9.4504      0.00000
    508       9.4643      0.00000
    509       9.4761      0.00000
    510       9.5331      0.00000
    511       9.5966      0.00000
    512       9.6160      0.00000
    513       9.6464      0.00000
    514       9.6889      0.00000
    515       9.7044      0.00000
    516       9.7877      0.00000
    517       9.8151      0.00000
    518       9.8311      0.00000
    519       9.8698      0.00000
    520       9.9104      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
-79.957  16.038 -16.293  -0.003   0.032  -0.001  -0.003   0.029
 16.038   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.293  -6.571  15.438   0.002   0.012  -0.005   0.001   0.002
 -0.003  -0.002   0.002 -73.235   0.033  -0.030 -63.852   0.028
  0.032  -0.010   0.012   0.033 -73.143  -0.010   0.028 -63.772
 -0.001   0.005  -0.005  -0.030  -0.010 -73.169  -0.026  -0.009
 -0.003  -0.003   0.001 -63.852   0.028  -0.026 -55.725   0.024
  0.029  -0.011   0.002   0.028 -63.772  -0.009   0.024 -55.657
 -0.002   0.005  -0.002  -0.026  -0.009 -63.794  -0.022  -0.008
  0.009   0.007  -0.012   8.606   0.016  -0.011   5.034   0.011
  0.048   0.012  -0.053   0.016   8.637  -0.000   0.011   5.059
 -0.021  -0.011   0.027  -0.011  -0.000   8.632  -0.005   0.005
 -0.034   0.003  -0.027  -0.007   0.000  -0.004  -0.005   0.002
  0.037  -0.006   0.024   0.036   0.001   0.000   0.030  -0.000
  0.036  -0.004  -0.002   0.001   0.041   0.003   0.001   0.036
 -0.014  -0.001  -0.025   0.000  -0.007   0.034   0.002  -0.005
  0.037  -0.004   0.018  -0.004  -0.001  -0.005  -0.005  -0.002
  0.015  -0.009   0.046   0.010   0.007  -0.013   0.010   0.005
 -0.024   0.009  -0.032  -0.033  -0.006   0.007  -0.031  -0.005
 -0.034   0.003   0.011   0.000  -0.030  -0.005   0.001  -0.031
 -0.006  -0.007   0.050   0.007   0.012  -0.042   0.005   0.011
 -0.024   0.007  -0.028  -0.007  -0.005   0.011  -0.003  -0.003
 -0.002   0.020  -0.013  -0.015  -0.013   0.028  -0.014  -0.013
  0.014  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.018   0.022  -0.012  -0.013  -0.018   0.047  -0.013  -0.018
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.009
 -0.009  -0.002   0.024   0.002  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.000  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.002
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.002   0.002  -0.004   0.002   0.001  -0.002
 -0.004  -0.001   0.013  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.008  -0.009  -0.001  -0.002   0.001   0.004   0.001   0.003
  0.001   0.001  -0.000  -0.017  -0.017  -0.010  -0.015  -0.016
 -0.006  -0.008  -0.002   0.004  -0.031   0.002   0.005  -0.027
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.002   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.015 -16.305  -0.011   0.022   0.011  -0.010   0.018
 16.015   3.750  -6.495   0.002  -0.005  -0.002   0.003  -0.004
-16.305  -6.495  15.869  -0.018  -0.021   0.028  -0.010  -0.012
 -0.011   0.002  -0.018 -73.172   0.008  -0.006 -63.805   0.011
  0.022  -0.005  -0.021   0.008 -73.107   0.007   0.011 -63.747
  0.011  -0.002   0.028  -0.006   0.007 -73.152  -0.011  -0.001
 -0.010   0.003  -0.010 -63.805   0.011  -0.011 -55.687   0.013
  0.018  -0.004  -0.012   0.011 -63.747  -0.001   0.013 -55.635
  0.010  -0.003   0.015  -0.011  -0.001 -63.780  -0.014  -0.006
 -0.014  -0.002   0.025   8.622  -0.040   0.053   5.060  -0.045
  0.011   0.000   0.030  -0.040   8.621   0.065  -0.045   5.054
  0.018   0.004  -0.040   0.053   0.065   8.564   0.060   0.073
 -0.010  -0.029   0.034  -0.004   0.009  -0.015  -0.006   0.008
  0.011   0.022  -0.028   0.034  -0.005   0.009   0.031  -0.003
  0.033  -0.007   0.005  -0.001   0.043   0.002  -0.001   0.040
  0.002  -0.035   0.040   0.009  -0.001   0.022   0.008  -0.003
  0.013   0.016  -0.020  -0.011  -0.006  -0.000  -0.012  -0.005
 -0.038   0.014   0.067  -0.001  -0.005   0.007  -0.002  -0.004
  0.025  -0.011  -0.047  -0.024   0.006  -0.005  -0.021   0.006
 -0.035   0.006   0.017  -0.000  -0.028  -0.001  -0.001  -0.024
 -0.054   0.017   0.076  -0.005  -0.004  -0.018  -0.004  -0.004
  0.016  -0.007  -0.036  -0.000   0.003  -0.002  -0.001   0.002
  0.080   0.039  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.059  -0.029   0.012  -0.008  -0.019   0.004  -0.010  -0.018
  0.031   0.003   0.002   0.008  -0.008  -0.012   0.008  -0.011
  0.100   0.044  -0.019   0.004   0.028  -0.011   0.003   0.028
 -0.043  -0.022   0.010   0.019  -0.002   0.024   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.023  -0.015  -0.017
 -0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.020   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.020  -0.005   0.010
  0.001   0.000  -0.001   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.019   0.044  -0.033  -0.019
 -0.007   0.001  -0.006   0.033   0.044  -0.049   0.039   0.048
  0.001  -0.001  -0.000  -0.024  -0.025   0.004  -0.022  -0.029
 -0.006  -0.002  -0.006   0.023  -0.002  -0.030   0.025   0.000
  0.001   0.003   0.001   0.004   0.024  -0.020   0.002   0.031
  0.006   0.001   0.004   0.002  -0.025   0.028   0.006  -0.027
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.198  -0.001  -0.008  -0.188   0.051   0.008   0.201  -0.054  -0.001  -0.006   0.003   0.147  -0.108   0.002   0.166
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.008   0.001   2.236   0.167  -0.228  -0.270  -0.179   0.243   0.009   0.004  -0.006  -0.003  -0.018   0.002   0.051
  0.001  -0.188   0.002   0.167   2.290  -0.272  -0.179  -0.325   0.291   0.005   0.010  -0.007   0.045  -0.019   0.025   0.016
  0.001   0.051  -0.002  -0.228  -0.272   2.513   0.243   0.291  -0.566  -0.006  -0.007   0.016  -0.112   0.047  -0.028  -0.098
  0.000   0.008  -0.001  -0.270  -0.179   0.243   0.312   0.191  -0.260  -0.008  -0.005   0.007   0.003   0.019  -0.002  -0.056
 -0.001   0.201  -0.002  -0.179  -0.325   0.291   0.191   0.367  -0.310  -0.005  -0.010   0.008  -0.049   0.021  -0.028  -0.017
 -0.001  -0.054   0.002   0.243   0.291  -0.566  -0.260  -0.310   0.628   0.007   0.008  -0.016   0.122  -0.051   0.030   0.106
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.004   0.010  -0.007  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.002
  0.000   0.147  -0.000  -0.003   0.045  -0.112   0.003  -0.049   0.122  -0.000   0.002  -0.004   1.975   0.019   0.002  -0.023
 -0.000  -0.108   0.000  -0.018  -0.019   0.047   0.019   0.021  -0.051   0.000  -0.000   0.002   0.019   1.989  -0.001   0.023
 -0.000   0.002  -0.000   0.002   0.025  -0.028  -0.002  -0.028   0.030  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.166  -0.000   0.051   0.016  -0.098  -0.056  -0.017   0.106   0.002   0.000  -0.002  -0.023   0.023  -0.003   1.970
 -0.000  -0.089   0.000  -0.102  -0.027   0.027   0.111   0.029  -0.030  -0.004  -0.001   0.000   0.013  -0.014  -0.004   0.020
  0.000  -0.011  -0.000  -0.019  -0.016   0.030   0.021   0.017  -0.033  -0.001  -0.000   0.001  -0.005  -0.000  -0.003  -0.001
 -0.000   0.005   0.000   0.013   0.014  -0.016  -0.015  -0.016   0.017   0.000   0.000  -0.000   0.000  -0.009   0.000  -0.001
  0.000  -0.009  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.003   0.000  -0.009   0.001
  0.001  -0.012  -0.000  -0.015  -0.021   0.032   0.016   0.023  -0.035  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.016  -0.006  -0.010   0.018   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.002  -0.000  -0.009  -0.009   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.013  -0.017  -0.009  -0.011   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.007   0.002   0.000  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.003  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.768  -0.001  -0.164  -0.339   0.299   0.179   0.370  -0.326  -0.005  -0.010   0.009  -0.131   0.109  -0.014  -0.146
 -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
 -0.000  -0.164   0.000   0.046   0.062  -0.061  -0.050  -0.071   0.071   0.001   0.002  -0.002   0.054  -0.061   0.014   0.024
 -0.000  -0.339   0.001   0.062   0.139  -0.114  -0.071  -0.153   0.129   0.002   0.004  -0.003   0.035  -0.048  -0.044   0.069
  0.001   0.299  -0.001  -0.061  -0.114   0.128   0.071   0.128  -0.144  -0.002  -0.003   0.004  -0.065   0.031  -0.030  -0.092
  0.000   0.179  -0.001  -0.050  -0.071   0.071   0.054   0.081  -0.081  -0.001  -0.002   0.002  -0.058   0.066  -0.015  -0.027
  0.000   0.370  -0.001  -0.071  -0.153   0.128   0.081   0.168  -0.145  -0.002  -0.005   0.004  -0.038   0.052   0.048  -0.076
 -0.001  -0.326   0.001   0.071   0.129  -0.144  -0.081  -0.145   0.161   0.002   0.004  -0.005   0.071  -0.033   0.033   0.100
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.004   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.054   0.035  -0.065  -0.058  -0.038   0.071   0.002   0.001  -0.002   0.015  -0.016   0.000   0.021
  0.000   0.109  -0.001  -0.061  -0.048   0.031   0.066   0.052  -0.033  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.018
 -0.000  -0.014   0.000   0.014  -0.044  -0.030  -0.015   0.048   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.007   0.000
 -0.001  -0.146   0.001   0.024   0.069  -0.092  -0.027  -0.076   0.100   0.001   0.003  -0.003   0.021  -0.018   0.000   0.018
  0.000   0.077  -0.001  -0.003  -0.023   0.062   0.003   0.025  -0.067   0.000  -0.001   0.002  -0.011   0.009   0.000  -0.012
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.003  -0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   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   0.001   0.000  -0.000   0.001
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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   0.001   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   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.001  -0.001  -0.002
 -0.001  -0.005   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.001   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.2597: real time      0.2606
    STRESS:  cpu time      2.7323: real time      2.7394
    FORCOR:  cpu time      0.4669: real time      0.4683
    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  1028.88278  1028.88278  1028.88278
  Ewald    1620.51049  1821.26293 -9163.77853  -197.21147  -793.30887 -1776.20111
  Hartree 24392.68209 24572.48896 15081.63332  -188.84787  -765.04737 -1638.73733
  E(xc)   -4579.27472 -4579.84766 -4579.59763     0.44652     0.01396     0.26977
  Local  -41441.23703-41813.41567-21334.63644   373.89564  1560.95167  3410.57368
  n-local   431.34735   437.00785   423.43995    -3.26700    -0.80762    -3.23076
  augment  3757.01780  3755.34717  3756.01573     2.66076    -0.57516     1.43006
  Kinetic 14790.58999 14778.29538 14788.23508    12.43421    -1.09036     5.96192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.51875     0.02176     0.19427     0.11078     0.13625     0.06622
  in kB       0.37358     0.01567     0.13990     0.07978     0.09812     0.04769
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.78
      direct lattice vectors                 reciprocal lattice vectors
    13.868904093  0.045360824  0.074440464     0.071971947  0.041303660 -0.000612488
    -6.896539474 12.017273586  0.000021487    -0.000269992  0.083058606 -0.000310545
     0.084643485  0.050092918 13.324300516    -0.000402094 -0.000230890  0.075054266

  length of vectors
    13.869178048 13.855580867 13.324663525     0.082983906  0.083059626  0.075055699


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.203E+03 -.197E+03 0.241E+03   -.207E+03 0.199E+03 -.232E+03   0.369E+01 -.179E+01 -.853E+01
   0.184E+02 -.177E+03 -.321E+03   -.793E+01 0.178E+03 0.320E+03   -.105E+02 -.961E+00 0.580E+00
   -.358E+02 -.341E+03 -.358E+03   0.406E+02 0.349E+03 0.360E+03   -.472E+01 -.822E+01 -.195E+01
   -.244E+03 0.235E+02 -.314E+03   0.238E+03 -.324E+02 0.316E+03   0.602E+01 0.892E+01 -.234E+01
   -.374E+03 0.119E+03 -.432E+03   0.362E+03 -.120E+03 0.431E+03   0.113E+02 0.618E+00 0.146E+01
   0.273E+03 -.165E+02 0.235E+03   -.282E+03 0.170E+02 -.238E+03   0.900E+01 -.408E+00 0.280E+01
   0.352E+03 -.284E+03 0.359E+03   -.361E+03 0.284E+03 -.360E+03   0.909E+01 -.414E+00 0.104E+01
   0.194E+03 0.242E+03 0.264E+03   -.187E+03 -.232E+03 -.261E+03   -.630E+01 -.965E+01 -.338E+01
   -.119E+03 0.557E+03 0.381E+03   0.121E+03 -.552E+03 -.379E+03   -.271E+01 -.586E+01 -.225E+01
   -.180E+03 -.195E+03 -.150E+03   0.174E+03 0.203E+03 0.152E+03   0.592E+01 -.806E+01 -.135E+01
   0.253E+03 0.723E+02 -.238E+03   -.249E+03 -.724E+02 0.241E+03   -.376E+01 0.121E+00 -.257E+01
   -.899E+02 -.289E+03 0.183E+03   0.944E+02 0.285E+03 -.186E+03   -.452E+01 0.393E+01 0.350E+01
   0.359E+03 0.345E+02 -.315E+03   -.358E+03 -.403E+02 0.318E+03   -.116E+01 0.576E+01 -.297E+01
   0.681E+02 -.170E+03 0.201E+03   -.798E+02 0.171E+03 -.205E+03   0.116E+02 -.837E+00 0.407E+01
   -.450E+03 -.271E+03 0.323E+03   0.462E+03 0.269E+03 -.329E+03   -.115E+02 0.207E+01 0.659E+01
   0.143E+03 -.123E+03 0.237E+03   -.154E+03 0.127E+03 -.241E+03   0.105E+02 -.435E+01 0.444E+01
   0.411E+03 -.526E+02 0.342E+03   -.412E+03 0.576E+02 -.344E+03   0.621E+00 -.494E+01 0.206E+01
   0.191E+03 -.834E+02 -.966E+02   -.195E+03 0.779E+02 0.101E+03   0.381E+01 0.551E+01 -.390E+01
   -.957E+02 0.220E+03 -.138E+03   0.951E+02 -.217E+03 0.138E+03   0.672E+00 -.344E+01 -.596E-01
   0.241E+00 -.191E+03 -.256E+03   0.194E+01 0.200E+03 0.261E+03   -.220E+01 -.993E+01 -.585E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.328E+00 0.364E+00
   -.223E+03 0.273E+02 0.134E+03   0.222E+03 -.226E+02 -.134E+03   0.102E+01 -.472E+01 0.821E+00
   -.276E+02 -.301E+03 -.334E+03   0.284E+02 0.312E+03 0.340E+03   -.790E+00 -.107E+02 -.572E+01
   -.104E+02 0.124E+03 0.845E+02   0.942E+01 -.118E+03 -.810E+02   0.103E+01 -.652E+01 -.370E+01
   -.100E+03 -.863E+01 -.751E+02   0.988E+02 0.120E+02 0.719E+02   0.170E+01 -.355E+01 0.331E+01
   -.163E+02 -.726E+02 0.735E+02   0.149E+02 0.741E+02 -.722E+02   0.148E+01 -.154E+01 -.141E+01
   0.625E+02 0.220E+03 0.115E+03   -.663E+02 -.219E+03 -.113E+03   0.395E+01 -.878E+00 -.149E+01
   -.336E+02 0.877E+02 0.962E+02   0.354E+02 -.824E+02 -.938E+02   -.184E+01 -.551E+01 -.266E+01
   -.105E+03 0.374E+02 -.110E+03   0.994E+02 -.349E+02 0.107E+03   0.546E+01 -.263E+01 0.322E+01
   -.172E+03 0.497E+02 -.142E+03   0.167E+03 -.456E+02 0.139E+03   0.545E+01 -.425E+01 0.360E+01
   0.895E+02 -.141E+01 0.987E+02   -.893E+02 0.106E+01 -.984E+02   -.238E+00 0.372E+00 -.390E+00
   -.150E+03 -.980E+01 0.454E+02   0.150E+03 0.662E+01 -.432E+02   0.106E+00 0.332E+01 -.239E+01
   0.111E+03 0.971E+02 -.987E+02   -.111E+03 -.992E+02 0.965E+02   0.383E+00 0.221E+01 0.230E+01
   0.558E+02 -.702E+02 -.852E+02   -.563E+02 0.711E+02 0.852E+02   0.508E+00 -.865E+00 0.872E-01
   0.180E+02 0.988E+02 -.578E+02   -.140E+02 -.982E+02 0.564E+02   -.422E+01 -.636E+00 0.149E+01
   -.177E+03 -.165E+03 0.123E+03   0.177E+03 0.160E+03 -.120E+03   0.222E+00 0.534E+01 -.338E+01
   0.141E+03 0.113E+03 -.998E+02   -.139E+03 -.115E+03 0.981E+02   -.255E+01 0.188E+01 0.189E+01
   -.152E+03 0.136E+03 -.300E+03   0.168E+03 -.119E+03 0.326E+03   -.168E+02 -.170E+02 -.269E+02
   0.917E+01 0.205E+03 -.374E+03   -.989E+00 -.200E+03 0.405E+03   -.822E+01 -.468E+01 -.310E+02
   0.111E+03 -.198E+03 -.286E+03   -.122E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.914E+01
   -.143E+03 0.183E+01 0.308E+03   0.141E+03 0.252E+02 -.333E+03   0.210E+01 -.272E+02 0.249E+02
   0.206E+03 -.217E+03 0.347E+03   -.215E+03 0.235E+03 -.363E+03   0.900E+01 -.187E+02 0.155E+02
   0.964E+02 -.189E+03 -.429E+03   -.109E+03 0.204E+03 0.442E+03   0.130E+02 -.155E+02 -.133E+02
   -.170E+03 -.122E+02 0.295E+03   0.167E+03 0.386E+02 -.319E+03   0.306E+01 -.265E+02 0.235E+02
   -.850E+02 -.203E+03 -.192E+03   0.616E+02 0.218E+03 0.206E+03   0.235E+02 -.157E+02 -.135E+02
   0.142E+03 -.136E+03 0.180E+03   -.167E+03 0.126E+03 -.188E+03   0.248E+02 0.967E+01 0.802E+01
   -.121E+03 -.466E+02 0.507E+03   0.119E+03 0.617E+02 -.523E+03   0.284E+01 -.152E+02 0.164E+02
   0.205E+02 0.158E+03 -.370E+03   -.119E+02 -.148E+03 0.398E+03   -.866E+01 -.104E+02 -.288E+02
   0.222E+02 0.107E+03 0.406E+03   -.242E+02 -.862E+02 -.432E+03   0.202E+01 -.211E+02 0.259E+02
   0.448E+02 0.122E+03 -.315E+03   -.651E+02 -.107E+03 0.341E+03   0.204E+02 -.154E+02 -.254E+02
   -.152E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.130E+01 0.293E+02
   -.559E+01 0.778E+02 -.372E+03   -.139E+02 -.604E+02 0.398E+03   0.196E+02 -.175E+02 -.257E+02
   0.738E+02 0.167E+03 0.327E+03   -.541E+02 -.173E+03 -.354E+03   -.198E+02 0.537E+01 0.274E+02
   0.191E+03 0.432E+02 -.271E+03   -.190E+03 -.648E+02 0.291E+03   -.781E+00 0.217E+02 -.204E+02
   -.161E+03 -.740E+02 0.409E+03   0.147E+03 0.723E+02 -.438E+03   0.142E+02 0.178E+01 0.297E+02
   -.249E+03 -.400E+03 0.122E+03   0.258E+03 0.419E+03 -.129E+03   -.900E+01 -.193E+02 0.682E+01
   0.624E+02 -.392E+03 0.457E+02   -.488E+02 0.410E+03 -.685E+02   -.136E+02 -.187E+02 0.229E+02
   0.342E+03 0.286E+02 -.945E+02   -.369E+03 -.867E+01 0.974E+02   0.271E+02 -.200E+02 -.279E+01
   -.218E+03 0.287E+03 0.129E+01   0.239E+03 -.319E+03 -.589E+01   -.207E+02 0.324E+02 0.463E+01
   -.121E+03 -.496E+03 0.761E+01   0.125E+03 0.521E+03 -.102E+02   -.341E+01 -.254E+02 0.259E+01
   0.487E+03 -.131E+03 -.100E+03   -.510E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.592E+01
   -.196E+03 0.242E+03 0.127E+02   0.217E+03 -.273E+03 -.173E+02   -.205E+02 0.311E+02 0.465E+01
   0.471E+03 -.183E+03 0.148E+02   -.495E+03 0.194E+03 -.118E+02   0.241E+02 -.104E+02 -.296E+01
   -.157E+03 0.383E+03 -.205E+02   0.156E+03 -.418E+03 0.145E+02   0.843E+00 0.353E+02 0.606E+01
   0.210E+03 -.402E+03 -.209E+02   -.220E+03 0.420E+03 0.214E+02   0.104E+02 -.186E+02 -.444E+00
   -.441E+03 0.655E+02 -.155E+03   0.465E+03 -.718E+02 0.165E+03   -.240E+02 0.632E+01 -.103E+02
   0.299E+03 -.248E+03 0.394E+02   -.297E+03 0.280E+03 -.295E+02   -.251E+01 -.317E+02 -.993E+01
   0.200E+03 -.379E+03 -.232E+02   -.211E+03 0.398E+03 0.242E+02   0.116E+02 -.191E+02 -.101E+01
   -.337E+03 -.130E+03 -.666E+02   0.370E+03 0.137E+03 0.846E+02   -.328E+02 -.783E+01 -.181E+02
   -.430E+03 0.105E+03 -.215E+03   0.460E+03 -.921E+02 0.222E+03   -.303E+02 -.128E+02 -.712E+01
   0.191E+03 0.399E+03 0.175E+03   -.220E+03 -.418E+03 -.184E+03   0.285E+02 0.193E+02 0.842E+01
   0.210E+03 0.292E+03 0.112E+03   -.243E+03 -.304E+03 -.117E+03   0.325E+02 0.113E+02 0.443E+01
   0.407E+02 0.422E+03 0.193E+03   -.645E+02 -.442E+03 -.199E+03   0.240E+02 0.201E+02 0.630E+01
   -.571E+02 -.955E+02 -.351E+03   0.358E+02 0.993E+02 0.378E+03   0.214E+02 -.379E+01 -.269E+02
   -.103E+03 -.114E+03 -.494E+03   0.114E+03 0.118E+03 0.520E+03   -.110E+02 -.396E+01 -.263E+02
   0.198E+03 0.599E+02 -.351E+03   -.197E+03 -.829E+02 0.379E+03   -.854E+00 0.231E+02 -.278E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.279E+03   -.136E+02 0.197E+02 0.165E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.119E+03 -.326E+03   -.200E+02 0.123E+02 0.262E+02
   0.248E+03 0.853E+02 -.369E+03   -.248E+03 -.109E+03 0.396E+03   -.724E+00 0.239E+02 -.274E+02
   0.589E+02 0.144E+03 0.282E+03   -.372E+02 -.154E+03 -.300E+03   -.217E+02 0.106E+02 0.186E+02
   0.117E+03 0.237E+02 -.307E+03   -.115E+03 -.459E+02 0.333E+03   -.178E+01 0.223E+02 -.261E+02
   -.119E+03 -.448E+01 0.297E+03   0.113E+03 0.277E+02 -.319E+03   0.551E+01 -.232E+02 0.227E+02
   -.244E+03 -.234E+03 0.408E+03   0.264E+03 0.221E+03 -.435E+03   -.202E+02 0.138E+02 0.278E+02
   -.114E+03 -.109E+03 -.539E+03   0.124E+03 0.106E+03 0.563E+03   -.945E+01 0.306E+01 -.243E+02
   0.170E+03 0.423E+03 0.364E+03   -.161E+03 -.442E+03 -.385E+03   -.992E+01 0.186E+02 0.209E+02
   0.126E+03 0.684E+02 0.489E+03   -.130E+03 -.774E+02 -.515E+03   0.364E+01 0.909E+01 0.259E+02
   -.245E+03 -.420E+02 -.349E+03   0.251E+03 0.228E+02 0.373E+03   -.606E+01 0.193E+02 -.242E+02
   0.245E+03 -.233E+02 0.564E+03   -.251E+03 0.162E+02 -.589E+03   0.516E+01 0.711E+01 0.255E+02
   0.490E+02 -.872E+02 0.365E+03   -.638E+02 0.728E+02 -.393E+03   0.148E+02 0.144E+02 0.278E+02
   -.941E+02 0.123E+03 -.246E+03   0.114E+03 -.107E+03 0.262E+03   -.196E+02 -.154E+02 -.159E+02
   -.364E+03 0.913E+01 -.382E+03   0.374E+03 -.282E+02 0.405E+03   -.988E+01 0.191E+02 -.230E+02
   0.115E+02 -.340E+02 0.793E+02   -.615E+01 0.246E+02 -.561E+02   -.542E+01 0.940E+01 -.232E+02
   0.313E+02 -.150E+02 -.581E+01   -.258E+02 0.651E+01 0.275E+01   -.555E+01 0.856E+01 0.307E+01
   0.192E+03 0.235E+03 0.249E+02   -.206E+03 -.245E+03 0.109E+01   0.148E+02 0.974E+01 -.261E+02
   -.237E+03 -.725E+02 -.870E+02   0.246E+03 0.766E+02 0.600E+02   -.821E+01 -.412E+01 0.271E+02
   0.246E+03 0.291E+03 0.444E+02   -.254E+03 -.295E+03 -.185E+02   0.795E+01 0.461E+01 -.259E+02
   0.145E+03 0.171E+03 0.836E+02   -.157E+03 -.180E+03 -.597E+02   0.120E+02 0.911E+01 -.240E+02
   -.252E+03 -.252E+02 0.699E+02   0.273E+03 0.277E+02 -.500E+02   -.216E+02 -.243E+01 -.200E+02
   -.387E+03 -.624E+02 -.865E+02   0.396E+03 0.655E+02 0.589E+02   -.892E+01 -.307E+01 0.277E+02
   0.891E+02 -.171E+03 -.269E+02   -.846E+02 0.164E+03 0.281E+02   -.449E+01 0.718E+01 -.119E+01
   0.134E+03 0.480E+02 -.736E+02   -.126E+03 -.489E+02 0.471E+02   -.839E+01 0.933E+00 0.266E+02
   -.206E+03 0.262E+03 -.423E+02   0.221E+03 -.274E+03 0.438E+02   -.150E+02 0.121E+02 -.141E+01
   0.323E+03 0.430E+02 -.691E+02   -.323E+03 -.439E+02 0.437E+02   0.243E+00 0.975E+00 0.255E+02
   0.901E+02 0.213E+02 -.296E+02   -.878E+02 -.215E+02 0.439E+01   -.229E+01 0.153E+00 0.253E+02
   -.143E+03 0.250E+03 -.378E+02   0.152E+03 -.273E+03 0.169E+02   -.864E+01 0.232E+02 0.210E+02
   -.291E+03 0.398E+03 -.422E+02   0.303E+03 -.414E+03 0.431E+02   -.120E+02 0.155E+02 -.889E+00
   -.135E+03 -.119E+03 0.187E+02   0.134E+03 0.115E+03 0.808E+01   0.901E+00 0.328E+01 -.269E+02
   -.565E+02 -.124E+03 -.754E+02   0.564E+02 0.127E+03 0.532E+02   0.831E-01 -.292E+01 0.223E+02
   -.176E+03 -.269E+03 0.248E+02   0.176E+03 0.267E+03 0.402E+01   0.985E-01 0.155E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.577E+01 0.170E+02 0.790E+01   0.171E-12 -.102E-11 -.155E-12   0.573E+01 -.170E+02 -.762E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19245      3.86195      3.56949         0.045530     -0.064934      0.058403
     -1.50175     10.52692     10.47755         0.001331     -0.010128      0.013229
      5.39044      6.67650      6.08978         0.043065     -0.005502     -0.000661
      1.76158      5.49369     10.40214         0.013153      0.001873      0.013350
      8.54742      1.56727      6.10761        -0.009043     -0.025245      0.018361
     -1.41822     10.74915      7.30839        -0.015489      0.023420      0.006308
      5.39043      6.66012      2.90100        -0.001472      0.004260     -0.007648
      1.54893      5.49845      7.28701         0.007708      0.020677      0.013220
      8.49347      1.41255      2.99518        -0.014318      0.003042      0.000725
     -1.41628      2.69353      1.56506         0.070521      0.014013     -0.059352
     -1.41586      5.43048     10.49289         0.017119      0.029052      0.000031
      3.00511      8.22942      7.17677         0.004197      0.004354      0.002941
      5.40962      1.55854      6.23210         0.001338     -0.015769      0.011480
     10.86552      0.21792     11.77012        -0.021332     -0.012847      0.019399
     10.02634      4.19741      2.79816        -0.015216      0.027311     -0.004605
     -2.89606      8.12369      7.14820        -0.013303      0.012895      0.007907
      4.07375      3.94595      2.80688        -0.007447      0.011252     -0.000755
      5.28876      9.42275      1.65755         0.010195      0.017162      0.005014
     -3.67382     11.94959      1.52648         0.002679     -0.002396     -0.011894
      1.49250     10.83276     10.65557        -0.019951      0.003087     -0.005826
      8.51761      9.31997     11.83408        -0.012342     -0.010273      0.006898
      1.72164      2.77797     11.73572        -0.006664     -0.047367      0.038337
      8.42549      6.73239      6.24316         0.021117     -0.011430      0.039573
     -1.50164      5.34635      7.31326        -0.004672      0.037255     -0.009599
      8.46982      9.34541      1.60810        -0.015121     -0.025098      0.018651
     -3.76769     12.03135     11.70851        -0.003138     -0.016724     -0.021054
      5.47042      1.20075      3.00325        -0.062593     -0.014695     -0.037314
      5.39308      9.47189     11.77539        -0.009130      0.009656     -0.074135
      3.13160      8.19451     10.42129         0.019211      0.014926      0.017907
     10.12780      4.12708      6.04387        -0.016918      0.027802      0.004061
     -1.28242      2.65563     11.67550        -0.025003      0.000077     -0.038875
      1.58593     10.92034      7.38638         0.022465     -0.023103     -0.017103
     -3.01350      7.97696     10.39693         0.006083      0.010276     -0.006191
      1.60914      2.57053      1.65118         0.008859      0.015211      0.025767
     10.86387      0.14651      1.70054         0.014795     -0.005556      0.013472
      8.39330      6.76619      2.97582        -0.058738      0.010694      0.016282
      3.79903      4.11785      6.03253        -0.000943      0.002281      0.020472
     11.68004      1.27444      2.30088         0.000229     -0.032892     -0.002704
     -2.23924      9.16806     11.05658        -0.007160     -0.009970      0.006326
      0.23280      5.86308     10.67203         0.006567      0.004047      0.016012
     -1.91908      6.65583      6.71390         0.001272     -0.001128     -0.001472
      1.82828      6.98782      6.83318        -0.002657      0.001111     -0.028930
      7.07813      1.96783      6.50887         0.029302      0.002082      0.033270
      4.92565     10.80462     11.25348        -0.008732      0.014449      0.008996
      7.02905      9.70010      1.90821         0.003065     -0.006676      0.015038
     -4.81639     10.92521     11.56139        -0.016503      0.013383     -0.014987
      8.79042      2.93368      2.56179        -0.000402     -0.011389     -0.023796
      4.55199      5.32091      6.62203        -0.011945     -0.005358      0.000146
      5.00514      2.50444      2.35386         0.013796      0.022332      0.017341
      2.26147      9.24735     11.04756        -0.006901      0.042907      0.014718
      0.17489     10.85571      6.77067        -0.000263     -0.009663     -0.002174
      9.27627      5.19090      6.66570         0.021901     -0.028466      0.002690
      0.11919      2.59115     11.05794        -0.003297      0.010300     -0.003580
      2.18369      1.20272      2.05987        -0.015056      0.017305      0.031840
      6.99324      6.72585      2.34954        -0.011092      0.024849     -0.033711
     11.49528      4.06207      2.02007        -0.001972     -0.012259     -0.035494
     -2.56903     11.73903     10.77824         0.012709     -0.000258      0.024218
     -1.91456      4.01050     11.34811         0.008300     -0.004572      0.026604
     -2.26188      4.16106      6.56780         0.004215     -0.016975      0.009615
      4.51618      7.94788      6.45470        -0.012884     -0.016001      0.006700
      4.85270      0.16388      7.04897        -0.005864     -0.007428      0.009219
      4.60112      8.31137     11.02399        -0.000535      0.012147      0.014059
      4.74397      8.04191      2.47067         0.021155      0.009817     -0.018018
     -2.16843     12.03383      2.39500        -0.023236     -0.010456     -0.010109
     -4.49490      7.97006      6.67212         0.020124      0.005925      0.004332
      2.36861      4.26060     11.18933        -0.029035     -0.015991      0.021064
      2.45967      3.69129      2.22761        -0.005743     -0.004544     -0.052434
      9.28272      0.10241     11.24761        -0.011289     -0.014296     -0.003902
      8.97336      8.19765      2.57522        -0.034561     -0.026187     -0.012792
      9.09209      0.27997      6.98494         0.008340      0.017541      0.009364
      2.30273      4.33166      6.40100        -0.012172     -0.003338      0.001499
     -4.48611      8.16563     10.75368        -0.002675      0.015183     -0.012935
      9.37480      0.32679      2.14929        -0.015581      0.015256     -0.013734
      0.20480      2.68765      2.21240        -0.018321      0.029014     -0.015487
     -0.13382     10.73388     11.21609         0.003158      0.008873      0.010400
     -2.49494      6.70020     11.02628         0.008952     -0.006963      0.002366
     -0.02364      5.04810      7.00575         0.008477     -0.007928      0.000672
      2.43570      9.83762      6.75799        -0.011940      0.007721      0.006672
      4.30112      2.84971      6.67925         0.015540     -0.011861      0.011521
      6.83770      9.20294     11.41425         0.011137     -0.008793     -0.012316
      4.43045     10.82085      2.24115         0.008353     -0.012252     -0.021732
      2.58939      1.34016     11.24260        -0.018089      0.010193     -0.018621
      9.28153      5.73868      2.32963         0.039439      0.012638     -0.038369
      6.81075      6.61211      6.77697        -0.014360      0.003003      0.033771
      6.96418      0.96190      2.62061        -0.001682      0.012438      0.002454
     -2.06197      9.50717      6.57585         0.006343     -0.004427     -0.004070
      2.70579      6.79213     10.85578         0.006791      0.004949      0.038764
      4.74386      5.39096      2.20030         0.013900     -0.006990     -0.007135
     11.72916      1.59686     11.14917         0.004523     -0.020699      0.008364
     -4.46291     10.43383      1.85170        -0.010756      0.014538      0.003784
      9.66911      2.72397      6.49548        -0.007212     -0.018171      0.011347
     -1.17291      2.46705     13.17801         0.004610     -0.013423     -0.006735
     -1.33826     10.43780      8.89777         0.003984     -0.008347     -0.008148
     -1.78640      5.17162      8.77837         0.013800      0.004367      0.009849
      3.25179      8.29102      8.93077        -0.017893      0.000979     -0.012127
      5.29092      1.22614      4.50016         0.039101      0.005040     -0.020536
      5.13799      9.29267     13.25388        -0.009047     -0.004264      0.002025
     -3.25698     12.07209     13.14403        -0.025994      0.058486     -0.028893
     10.27144      4.21255      4.55740         0.024754      0.003973     -0.013347
      5.48939      6.50683      4.48958        -0.017498     -0.004742     -0.006093
     -2.77989      8.00348      8.91416         0.022279     -0.011272      0.025690
      1.97040      5.25431      8.80809        -0.016385      0.020017      0.012236
      3.88862      4.04301      4.53687        -0.009118      0.002776     -0.014523
     10.90537      0.14907      0.19379         0.025191     -0.011283      0.013133
      8.63714      8.82324      0.19087        -0.002965     -0.003612     -0.018870
      8.77736      1.16146      4.56146        -0.002390     -0.027713     -0.012553
      1.52872     10.81398      8.88195         0.009464      0.005446     -0.016824
      1.61013      2.66747      0.13526        -0.000814     -0.044322      0.014732
      8.39758      6.71624      4.46345         0.026715      0.022313     -0.010457
 -----------------------------------------------------------------------------------
    total drift:                               -0.036658      0.000333      0.287863


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41460007 eV

  energy  without entropy=    -1006.41460007  energy(sigma->0) =    -1006.41460007
 
 d Force = 0.2222449E-03[ 0.161E-03, 0.283E-03]  d Energy = 0.2407249E-03-0.185E-04
 d Force = 0.4334556E+00[ 0.433E+00, 0.434E+00]  d Ewald  = 0.9340137E+00-0.501E+00


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


    POTLOK:  cpu time      2.3290: real time      2.3382


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


 stress matrix after NEB project (eV)
      0.51875      0.11051      0.06622
      0.11078      0.02176      0.13749
      0.06683      0.13625      0.19427
  FORCES: max atom, RMS     0.098490    0.033312
  FORCE total and by dimension    0.347790    0.074135
  Stress total and by dimension    0.614913    0.518749


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


    WAVPRE:  cpu time     10.0475: real time     10.1504
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43024.89 KBytes
  max/ min on nodes  :       1483.59        917.09

    ORTHCH:  cpu time      0.1586: real time      0.1590
    POTLOK:  cpu time      2.2326: real time      2.2386
    EDDIAG:  cpu time      0.4926: real time      0.4937
     LOOP+:  cpu time    234.6911: real time    235.3808


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.4988: real time      2.5058
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5059: real time      2.5129

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2768272E-02  (-0.7945016E-01)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1743651 magnetization       0.0311854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64047.99069611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53375655
  PAW double counting   =     84733.66752258   -92167.22913499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.15132162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41183182 eV

  energy without entropy =    -1006.41183182  energy(sigma->0) =    -1006.41183182


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




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


    TRIAL :  cpu time      2.9928: real time      3.0009
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9941: real time      3.0023

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.2414491E-02  (-0.2414491E-02)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1743651 magnetization       0.0311854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64047.99069611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53375655
  PAW double counting   =     84733.66752258   -92167.22913499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.15373611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41424631 eV

  energy without entropy =    -1006.41424631  energy(sigma->0) =    -1006.41424631


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




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


    TRIAL :  cpu time      3.2052: real time      3.2138
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2061: real time      3.2152

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1474737E-03  (-0.1474739E-03)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1743651 magnetization       0.0311854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64047.99069611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53375655
  PAW double counting   =     84733.66752258   -92167.22913499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.15388358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41439378 eV

  energy without entropy =    -1006.41439378  energy(sigma->0) =    -1006.41439378


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




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


    TRIAL :  cpu time      3.3775: real time      3.3865
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3786: real time      3.3878

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1179213E-04  (-0.1179086E-04)
 number of electron     771.0000155 magnetization       1.0000000
 augmentation part      164.1743651 magnetization       0.0311854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64047.99069611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53375655
  PAW double counting   =     84733.66752258   -92167.22913499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.15389538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41440558 eV

  energy without entropy =    -1006.41440558  energy(sigma->0) =    -1006.41440558


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




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


    TRIAL :  cpu time      3.4997: real time      3.5092
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1693: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      3.6701: real time      3.6804

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.2610890E-05  (-0.2611494E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1704806 magnetization       0.0318203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64047.99069611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53375655
  PAW double counting   =     84733.66752258   -92167.22913499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.15389799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41440819 eV

  energy without entropy =    -1006.41440819  energy(sigma->0) =    -1006.41440819


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.7623: real time      1.7669
    TRIAL :  cpu time      1.8294: real time      1.8347
    CORREC:  cpu time      3.0588: real time      3.0671
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2529: real time      7.2729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2955061E-03  (-0.9390534E-04)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1729647 magnetization       0.0318974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64042.31122208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21731060
  PAW double counting   =     84742.39120757   -92176.03942816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.43002238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41411268 eV

  energy without entropy =    -1006.41411268  energy(sigma->0) =    -1006.41411268


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4178
    SETDIJ:  cpu time      1.7819: real time      1.7863
    TRIAL :  cpu time      1.7181: real time      1.7231
    CORREC:  cpu time      2.6541: real time      2.6610
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      6.7374: real time      6.7555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9171767E-04  ( 0.1840609E-03)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1735071 magnetization       0.0319505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64042.85267497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.24112142
  PAW double counting   =     84742.71882739   -92176.58788293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.69163707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41420440 eV

  energy without entropy =    -1006.41420440  energy(sigma->0) =    -1006.41420440


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4853
    SETDIJ:  cpu time      1.8168: real time      1.8214
    TRIAL :  cpu time      1.7049: real time      1.7099
    CORREC:  cpu time     12.8236: real time     12.8642
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time     16.9770: real time     17.0291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6482453E-04  (-0.9495520E-04)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1721252 magnetization       0.0317147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64043.14504738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.26011573
  PAW double counting   =     84742.20722097   -92176.06051745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.43408286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41426922 eV

  energy without entropy =    -1006.41426922  energy(sigma->0) =    -1006.41426922


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      1.8241: real time      1.8288
    TRIAL :  cpu time      1.7071: real time      1.7121
    CORREC:  cpu time      3.0919: real time      3.1002
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.1969: real time      7.2164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1520700E-03  (-0.3986212E-03)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1770467 magnetization       0.0318131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64043.48397790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30798797
  PAW double counting   =     84738.61767018   -92171.91745840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.69638078
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41411715 eV

  energy without entropy =    -1006.41411715  energy(sigma->0) =    -1006.41411715


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4132: real time      0.4145
    SETDIJ:  cpu time      1.8013: real time      1.8058
    TRIAL :  cpu time      1.7130: real time      1.7179
    CORREC:  cpu time      3.1324: real time      3.1408
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1991: real time      7.2186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3842466E-03  (-0.9820083E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1773926 magnetization       0.0318357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.38945165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34355297
  PAW double counting   =     84739.63275316   -92173.39930155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.36009610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41450140 eV

  energy without entropy =    -1006.41450140  energy(sigma->0) =    -1006.41450140


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4264: real time      0.4277
    SETDIJ:  cpu time      1.8139: real time      1.8187
    TRIAL :  cpu time      1.7163: real time      1.7210
    CORREC:  cpu time      3.1185: real time      3.1271
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.2301: real time      7.2499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9002048E-05  (-0.1223700E-04)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1775841 magnetization       0.0318412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.44298132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.34671183
  PAW double counting   =     84739.55806738   -92173.32947217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.30487789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41451040 eV

  energy without entropy =    -1006.41451040  energy(sigma->0) =    -1006.41451040


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




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


    POTLOK:  cpu time      0.4820: real time      0.4831
    SETDIJ:  cpu time      1.8532: real time      1.8580
    TRIAL :  cpu time      1.8393: real time      1.8445
    CORREC:  cpu time      3.1689: real time      3.1774
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.5002: real time      7.5207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076845E-04  (-0.5341153E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1775807 magnetization       0.0318173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.50249793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35089050
  PAW double counting   =     84739.39080710   -92173.14475884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.26700377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41452117 eV

  energy without entropy =    -1006.41452117  energy(sigma->0) =    -1006.41452117


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4685
    SETDIJ:  cpu time      1.8184: real time      1.8231
    TRIAL :  cpu time      1.9232: real time      1.9283
    CORREC:  cpu time      3.0998: real time      3.1084
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4487: real time      7.4689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3770547E-05  (-0.3923092E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1772716 magnetization       0.0318014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.56474546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35397630
  PAW double counting   =     84739.38562403   -92173.14618003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.20124155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41452494 eV

  energy without entropy =    -1006.41452494  energy(sigma->0) =    -1006.41452494


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4148
    SETDIJ:  cpu time      1.8291: real time      1.8339
    TRIAL :  cpu time      1.7134: real time      1.7184
    CORREC:  cpu time      3.0986: real time      3.1070
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.2071: real time      7.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2974935E-05  (-0.3274184E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1773318 magnetization       0.0317998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.56732615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35485170
  PAW double counting   =     84739.29858995   -92173.03457950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.22410568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41452792 eV

  energy without entropy =    -1006.41452792  energy(sigma->0) =    -1006.41452792


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4421
    SETDIJ:  cpu time      1.8301: real time      1.8349
    TRIAL :  cpu time      1.7108: real time      1.7157
    CORREC:  cpu time      3.1211: real time      3.1296
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.2572: real time      7.2770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2020563E-05  (-0.3891133E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1770667 magnetization       0.0317978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.62552080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35777608
  PAW double counting   =     84739.28827917   -92173.03392610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.15918006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41452994 eV

  energy without entropy =    -1006.41452994  energy(sigma->0) =    -1006.41452994


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4831: real time      0.4845
    SETDIJ:  cpu time      1.8655: real time      1.8704
    TRIAL :  cpu time      1.8292: real time      1.8341
    CORREC:  cpu time      3.2169: real time      3.2258
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.5442: real time      7.5649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3641588E-05  (-0.3433933E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1771124 magnetization       0.0318054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.63480824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35898589
  PAW double counting   =     84739.19711980   -92172.92195625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.17191654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41453358 eV

  energy without entropy =    -1006.41453358  energy(sigma->0) =    -1006.41453358


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8438: real time      1.8486
    TRIAL :  cpu time      1.7884: real time      1.7935
    CORREC:  cpu time      3.1122: real time      3.1206
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3589: real time      7.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3025852E-05  (-0.5440635E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1767270 magnetization       0.0318122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.69332019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36201653
  PAW double counting   =     84739.17235439   -92172.90587456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.10775454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41453660 eV

  energy without entropy =    -1006.41453660  energy(sigma->0) =    -1006.41453660


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4135: real time      0.4148
    SETDIJ:  cpu time      1.8137: real time      1.8183
    TRIAL :  cpu time      1.7077: real time      1.7127
    CORREC:  cpu time      3.1124: real time      3.1208
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.1967: real time      7.2162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7334442E-05  (-0.4183089E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1769159 magnetization       0.0318231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.70348268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36361906
  PAW double counting   =     84739.02944619   -92172.73296882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.12919944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41454394 eV

  energy without entropy =    -1006.41454394  energy(sigma->0) =    -1006.41454394


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4855: real time      0.4869
    SETDIJ:  cpu time      1.8115: real time      1.8162
    TRIAL :  cpu time      1.7112: real time      1.7158
    CORREC:  cpu time      3.1117: real time      3.1204
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2599: real time      7.2799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4210931E-05  (-0.1236596E-04)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1765278 magnetization       0.0318476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.78465069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36749511
  PAW double counting   =     84739.03104894   -92172.75714581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.02933747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41454815 eV

  energy without entropy =    -1006.41454815  energy(sigma->0) =    -1006.41454815


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.8347: real time      1.8424
    TRIAL :  cpu time      1.8426: real time      1.8479
    CORREC:  cpu time      3.2917: real time      3.3005
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.5614: real time      7.5850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538915E-04  (-0.3290566E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1763450 magnetization       0.0318455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.92292395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37599858
  PAW double counting   =     84738.77451062   -92172.48302406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.91716649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41456354 eV

  energy without entropy =    -1006.41456354  energy(sigma->0) =    -1006.41456354


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5098: real time      0.5112
    SETDIJ:  cpu time      1.8294: real time      1.8342
    TRIAL :  cpu time      1.8535: real time      1.8585
    CORREC:  cpu time      3.0770: real time      3.0856
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4093: real time      7.4296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3292706E-05  (-0.4724342E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1758042 magnetization       0.0318415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.90360943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37542922
  PAW double counting   =     84738.72600437   -92172.41901300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.95141976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41456683 eV

  energy without entropy =    -1006.41456683  energy(sigma->0) =    -1006.41456683


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4143: real time      0.4153
    SETDIJ:  cpu time      1.8113: real time      1.8160
    TRIAL :  cpu time      1.7158: real time      1.7207
    CORREC:  cpu time      3.1144: real time      3.1228
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.2226: real time      7.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4116504E-05  (-0.8213517E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1752076 magnetization       0.0318364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.87984010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37548233
  PAW double counting   =     84738.55517763   -92172.20721436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.01621822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41457095 eV

  energy without entropy =    -1006.41457095  energy(sigma->0) =    -1006.41457095


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4821: real time      0.4833
    SETDIJ:  cpu time      1.8123: real time      1.8170
    TRIAL :  cpu time      1.7297: real time      1.7347
    CORREC:  cpu time      3.0865: real time      3.0949
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      7.2777: real time      7.2975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9315365E-05  (-0.9898146E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1751601 magnetization       0.0318334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64044.96017228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38106651
  PAW double counting   =     84738.28519962   -92171.90746315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.97125273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41458026 eV

  energy without entropy =    -1006.41458026  energy(sigma->0) =    -1006.41458026


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4426
    SETDIJ:  cpu time      1.8403: real time      1.8451
    TRIAL :  cpu time      1.8978: real time      1.9029
    CORREC:  cpu time      3.2359: real time      3.2448
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.5641: real time      7.5851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9435855E-05  (-0.1781108E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1751257 magnetization       0.0318300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.10649564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38867644
  PAW double counting   =     84738.16522849   -92171.80603291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.81400784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41458970 eV

  energy without entropy =    -1006.41458970  energy(sigma->0) =    -1006.41458970


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4834: real time      0.4845
    SETDIJ:  cpu time      1.8421: real time      1.8469
    TRIAL :  cpu time      1.8134: real time      1.8185
    CORREC:  cpu time      3.0955: real time      3.1039
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3736: real time      7.3938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463253E-05  (-0.2082404E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1747438 magnetization       0.0318209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.13790516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39028059
  PAW double counting   =     84738.13931205   -92171.78335848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.78096193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41459116 eV

  energy without entropy =    -1006.41459116  energy(sigma->0) =    -1006.41459116


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4157
    SETDIJ:  cpu time      1.8172: real time      1.8218
    TRIAL :  cpu time      1.7195: real time      1.7245
    CORREC:  cpu time      3.1354: real time      3.1438
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.2452: real time      7.2649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2482178E-05  (-0.5837993E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1735730 magnetization       0.0318029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.14612550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39123979
  PAW double counting   =     84738.03806092   -92171.66221988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.79359074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41459364 eV

  energy without entropy =    -1006.41459364  energy(sigma->0) =    -1006.41459364


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4818
    SETDIJ:  cpu time      1.8382: real time      1.8430
    TRIAL :  cpu time      1.7065: real time      1.7124
    CORREC:  cpu time      3.0962: real time      3.1046
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.2610: real time      7.2822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3605965E-05  (-0.1696846E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1731867 magnetization       0.0317963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.21710123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39646825
  PAW double counting   =     84737.71703318   -92171.29157313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.77746608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41459725 eV

  energy without entropy =    -1006.41459725  energy(sigma->0) =    -1006.41459725


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4152
    SETDIJ:  cpu time      1.8337: real time      1.8385
    TRIAL :  cpu time      1.7821: real time      1.7872
    CORREC:  cpu time      3.2251: real time      3.2337
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3964: real time      7.4166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572553E-05  (-0.9338875E-06)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1731175 magnetization       0.0317928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.27685631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39994686
  PAW double counting   =     84737.60416838   -92171.17072339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.72917613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41459882 eV

  energy without entropy =    -1006.41459882  energy(sigma->0) =    -1006.41459882


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4239
    SETDIJ:  cpu time      1.8222: real time      1.8268
    TRIAL :  cpu time      1.7814: real time      1.7865
    CORREC:  cpu time      2.6108: real time      2.6177
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.7778: real time      6.7961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407738E-05  ( 0.1587978E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1730961 magnetization       0.0317874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.31326755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40179124
  PAW double counting   =     84737.58253869   -92171.15391962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.68978475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460023 eV

  energy without entropy =    -1006.41460023  energy(sigma->0) =    -1006.41460023


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4304: real time      0.4314
    SETDIJ:  cpu time      1.8316: real time      1.8363
    TRIAL :  cpu time      1.7309: real time      1.7359
    CORREC:  cpu time      2.6193: real time      2.6264
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.7511: real time      6.7695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6372138E-06  ( 0.4071908E-07)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1730242 magnetization       0.0317777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.32627279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40239869
  PAW double counting   =     84737.58721390   -92171.16162738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.67435506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460087 eV

  energy without entropy =    -1006.41460087  energy(sigma->0) =    -1006.41460087


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




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4131: real time      0.4140
    SETDIJ:  cpu time      1.8449: real time      1.8497
    TRIAL :  cpu time      1.9238: real time      1.9292
    CORREC:  cpu time      2.6385: real time      2.6456
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      6.9602: real time      6.9794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1087858E-05  ( 0.1737620E-06)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1728867 magnetization       0.0317630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.32397125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40230814
  PAW double counting   =     84737.59206390   -92171.16406601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.67897849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460196 eV

  energy without entropy =    -1006.41460196  energy(sigma->0) =    -1006.41460196


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




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4158
    SETDIJ:  cpu time      1.8294: real time      1.8342
    TRIAL :  cpu time      1.8075: real time      1.8127
    CORREC:  cpu time      3.6057: real time      3.6151
    CHARGE:  cpu time      0.1516: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.8098: real time      7.8313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416207E-05  (-0.2831513E-06)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1728783 magnetization       0.0317663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.31148710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40174244
  PAW double counting   =     84737.60144615   -92171.16662509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.69772155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460337 eV

  energy without entropy =    -1006.41460337  energy(sigma->0) =    -1006.41460337


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




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8468: real time      1.8516
    TRIAL :  cpu time      1.8932: real time      1.8986
    CORREC:  cpu time      3.1636: real time      3.1720
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.4989: real time      7.5193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2947199E-06  (-0.4022454E-06)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1728394 magnetization       0.0317764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.31028315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40159431
  PAW double counting   =     84737.61641643   -92171.18184493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.69852809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460367 eV

  energy without entropy =    -1006.41460367  energy(sigma->0) =    -1006.41460367


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




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4138: real time      0.4147
    SETDIJ:  cpu time      1.8107: real time      1.8155
    TRIAL :  cpu time      1.7144: real time      1.7194
    CORREC:  cpu time      2.5761: real time      2.5830
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.6546: real time      6.6725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4668836E-06  ( 0.2430060E-04)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1728015 magnetization       0.0317812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.30326176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40099002
  PAW double counting   =     84737.66426611   -92171.22961872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.70502155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460413 eV

  energy without entropy =    -1006.41460413  energy(sigma->0) =    -1006.41460413


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




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4153: real time      0.4163
    SETDIJ:  cpu time      1.8472: real time      1.8520
    TRIAL :  cpu time      1.7861: real time      1.7913
    CORREC:  cpu time      3.2088: real time      3.2174
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3982: real time      7.4182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5385955E-06  (-0.1912026E-06)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727832 magnetization       0.0317748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.29590144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40046657
  PAW double counting   =     84737.69845351   -92171.26298336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.71268172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460467 eV

  energy without entropy =    -1006.41460467  energy(sigma->0) =    -1006.41460467


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




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4306: real time      0.4319
    SETDIJ:  cpu time      1.8847: real time      1.8894
    TRIAL :  cpu time      1.7612: real time      1.7663
    CORREC:  cpu time      3.2026: real time      3.2111
    CHARGE:  cpu time      0.1623: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.4427: real time      7.4630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2118031E-06  (-0.8753816E-07)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727709 magnetization       0.0317684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.29221620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40029744
  PAW double counting   =     84737.70381971   -92171.26728990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.71725770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460488 eV

  energy without entropy =    -1006.41460488  energy(sigma->0) =    -1006.41460488


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




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.9010: real time      1.9059
    TRIAL :  cpu time      1.8826: real time      1.8879
    CORREC:  cpu time      2.7575: real time      2.7659
    EDDIAG:  cpu time      0.5003: real time      0.5015
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.6735: real time      7.6952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8533243E-07  ( 0.2277447E-07)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727551 magnetization       0.0317590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.00390450
  Ewald energy   TEWEN  =     -5723.52270434
  -Hartree energ DENC   =    -64045.29017642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40017870
  PAW double counting   =     84737.71128528   -92171.27430889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.71962541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460497 eV

  energy without entropy =    -1006.41460497  energy(sigma->0) =    -1006.41460497


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


  average scaling for gradient   0.3323


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5368       2 -52.8018       3 -52.0551       4 -52.4898       5 -53.3556
       6 -52.1442       7 -52.2870       8 -53.2020       9 -53.4710      10-104.5665
      11-105.3518      12-105.1203      13-105.1155      14-104.7223      15-105.0654
      16-104.4541      17-105.2208      18-105.5499      19-105.7916      20-104.6020
      21-106.0676      22-105.0688      23-104.4658      24 -85.6516      25 -85.5686
      26 -85.1257      27 -85.0847      28 -85.3835      29 -85.4205      30 -85.6464
      31 -84.2908      32 -85.0789      33 -84.9191      34 -84.4180      35 -84.8820
      36 -85.4153      37 -85.0985      38-124.8735      39-125.7573      40-124.0611
      41-125.3066      42-124.2427      43-124.2759      44-125.2113      45-125.5741
      46-125.4232      47-125.0111      48-125.5767      49-125.1963      50-125.2120
      51-125.5613      52-125.3135      53-124.6100      54-124.8850      55-125.8650
      56-122.6126      57-125.7766      58-124.6357      59-126.7853      60-123.6066
      61-123.6175      62-126.5797      63-123.8588      64-125.1211      65-122.3337
      66-123.7767      67-124.6227      68-122.4764      69-126.6717      70-125.8128
      71-125.8027      72-125.2209      73-125.8215      74-124.5671      75-123.8822
      76-125.0074      77-126.2555      78-125.0435      79-125.0730      80-125.5328
      81-125.0494      82-125.0907      83-125.3155      84-123.4880      85-125.9783
      86-123.5547      87-125.8576      88-123.8394      89-124.5290      90-125.6061
      91-126.2623      92-124.6098      93-124.7959      94-125.5122      95-125.3441
      96-125.1263      97-125.4838      98-125.3350      99-125.5031     100-124.5745
     101-124.9580     102-124.9770     103-125.1888     104-124.9973     105-125.6534
     106-125.3999     107-125.0625     108-124.7779     109-125.2584
 
 
 
 E-fermi :   1.2261     XC(G=0):  -6.8387     alpha+bet : -6.3218

 Fermi energy:         1.2261371089

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4197      1.00000
      2    -139.3019      1.00000
      3    -139.1467      1.00000
      4    -138.7373      1.00000
      5    -138.4291      1.00000
      6    -138.2206      1.00000
      7    -138.0779      1.00000
      8    -137.9879      1.00000
      9    -113.8864      1.00000
     10    -106.8914      1.00000
     11    -106.6168      1.00000
     12    -106.3757      1.00000
     13    -106.1759      1.00000
     14    -106.0427      1.00000
     15    -105.9445      1.00000
     16    -105.9388      1.00000
     17    -105.8932      1.00000
     18    -105.8899      1.00000
     19    -105.5460      1.00000
     20    -105.4234      1.00000
     21    -105.3886      1.00000
     22    -105.2889      1.00000
     23    -105.2779      1.00000
     24     -93.6581      1.00000
     25     -93.6426      1.00000
     26     -93.6155      1.00000
     27     -93.5497      1.00000
     28     -93.5344      1.00000
     29     -93.4758      1.00000
     30     -93.4019      1.00000
     31     -93.3659      1.00000
     32     -93.3223      1.00000
     33     -92.9882      1.00000
     34     -92.9626      1.00000
     35     -92.9051      1.00000
     36     -92.6879      1.00000
     37     -92.6492      1.00000
     38     -92.5986      1.00000
     39     -92.4931      1.00000
     40     -92.4263      1.00000
     41     -92.3858      1.00000
     42     -92.3477      1.00000
     43     -92.3004      1.00000
     44     -92.2585      1.00000
     45     -92.2303      1.00000
     46     -92.2027      1.00000
     47     -92.1494      1.00000
     48     -69.8558      1.00000
     49     -69.8065      1.00000
     50     -69.7257      1.00000
     51     -66.6341      1.00000
     52     -66.6215      1.00000
     53     -66.6068      1.00000
     54     -66.3622      1.00000
     55     -66.3409      1.00000
     56     -66.3328      1.00000
     57     -66.1330      1.00000
     58     -66.1099      1.00000
     59     -66.0685      1.00000
     60     -65.9359      1.00000
     61     -65.9015      1.00000
     62     -65.8763      1.00000
     63     -65.8011      1.00000
     64     -65.7825      1.00000
     65     -65.7343      1.00000
     66     -65.7148      1.00000
     67     -65.7023      1.00000
     68     -65.6690      1.00000
     69     -65.6638      1.00000
     70     -65.6573      1.00000
     71     -65.6510      1.00000
     72     -65.6399      1.00000
     73     -65.6346      1.00000
     74     -65.6320      1.00000
     75     -65.6290      1.00000
     76     -65.5842      1.00000
     77     -65.5602      1.00000
     78     -65.3159      1.00000
     79     -65.2877      1.00000
     80     -65.2166      1.00000
     81     -65.2041      1.00000
     82     -65.1591      1.00000
     83     -65.1485      1.00000
     84     -65.1370      1.00000
     85     -65.0920      1.00000
     86     -65.0736      1.00000
     87     -65.0641      1.00000
     88     -65.0635      1.00000
     89     -65.0310      1.00000
     90     -65.0089      1.00000
     91     -64.9461      1.00000
     92     -64.9411      1.00000
     93     -25.4810      1.00000
     94     -25.3776      1.00000
     95     -25.2406      1.00000
     96     -24.5871      1.00000
     97     -24.5391      1.00000
     98     -24.5224      1.00000
     99     -24.4587      1.00000
    100     -24.3807      1.00000
    101     -24.2883      1.00000
    102     -24.2672      1.00000
    103     -24.1997      1.00000
    104     -24.1102      1.00000
    105     -23.7716      1.00000
    106     -23.6353      1.00000
    107     -23.2596      1.00000
    108     -22.9123      1.00000
    109     -22.8761      1.00000
    110     -22.8056      1.00000
    111     -22.7439      1.00000
    112     -22.6553      1.00000
    113     -22.6268      1.00000
    114     -22.4795      1.00000
    115     -22.4360      1.00000
    116     -22.4101      1.00000
    117     -22.3832      1.00000
    118     -22.3319      1.00000
    119     -22.2753      1.00000
    120     -22.2555      1.00000
    121     -22.1690      1.00000
    122     -22.1511      1.00000
    123     -22.1445      1.00000
    124     -22.1085      1.00000
    125     -22.0905      1.00000
    126     -22.0613      1.00000
    127     -21.9928      1.00000
    128     -21.9562      1.00000
    129     -21.9378      1.00000
    130     -21.9158      1.00000
    131     -21.8920      1.00000
    132     -21.8777      1.00000
    133     -21.8657      1.00000
    134     -21.7869      1.00000
    135     -21.7533      1.00000
    136     -21.7309      1.00000
    137     -21.6841      1.00000
    138     -21.6813      1.00000
    139     -21.6415      1.00000
    140     -21.6298      1.00000
    141     -21.5684      1.00000
    142     -21.5024      1.00000
    143     -21.4653      1.00000
    144     -21.3589      1.00000
    145     -21.3144      1.00000
    146     -21.3050      1.00000
    147     -21.2715      1.00000
    148     -21.2018      1.00000
    149     -21.1594      1.00000
    150     -21.1013      1.00000
    151     -20.7115      1.00000
    152     -20.6951      1.00000
    153     -20.5675      1.00000
    154     -20.4817      1.00000
    155     -20.4327      1.00000
    156     -20.2110      1.00000
    157     -20.1756      1.00000
    158     -20.1082      1.00000
    159     -20.0989      1.00000
    160     -19.8661      1.00000
    161     -19.8043      1.00000
    162     -18.6948      1.00000
    163     -18.5564      1.00000
    164     -18.3987      1.00000
    165     -13.8760      1.00000
    166     -13.5100      1.00000
    167     -13.4050      1.00000
    168     -12.7394      1.00000
    169     -12.5430      1.00000
    170     -12.3802      1.00000
    171     -12.2468      1.00000
    172     -11.7114      1.00000
    173     -11.6117      1.00000
    174     -11.5630      1.00000
    175     -11.5159      1.00000
    176     -11.3063      1.00000
    177     -11.1568      1.00000
    178     -10.9181      1.00000
    179     -10.7777      1.00000
    180     -10.5862      1.00000
    181     -10.4678      1.00000
    182     -10.4280      1.00000
    183     -10.1671      1.00000
    184     -10.1332      1.00000
    185     -10.0659      1.00000
    186     -10.0146      1.00000
    187      -9.9335      1.00000
    188      -9.8645      1.00000
    189      -9.7996      1.00000
    190      -9.7292      1.00000
    191      -9.6677      1.00000
    192      -9.6135      1.00000
    193      -9.5847      1.00000
    194      -9.4878      1.00000
    195      -9.4214      1.00000
    196      -9.3867      1.00000
    197      -9.3159      1.00000
    198      -9.2085      1.00000
    199      -9.1612      1.00000
    200      -9.1420      1.00000
    201      -9.0682      1.00000
    202      -9.0270      1.00000
    203      -9.0002      1.00000
    204      -8.9432      1.00000
    205      -8.8710      1.00000
    206      -8.7797      1.00000
    207      -8.7363      1.00000
    208      -8.6807      1.00000
    209      -8.6511      1.00000
    210      -8.6088      1.00000
    211      -8.5527      1.00000
    212      -8.5452      1.00000
    213      -8.4845      1.00000
    214      -8.4574      1.00000
    215      -8.3865      1.00000
    216      -8.3262      1.00000
    217      -8.2371      1.00000
    218      -8.1821      1.00000
    219      -7.9374      1.00000
    220      -7.8913      1.00000
    221      -7.7300      1.00000
    222      -7.6869      1.00000
    223      -7.6678      1.00000
    224      -7.5103      1.00000
    225      -7.3865      1.00000
    226      -7.3508      1.00000
    227      -7.2414      1.00000
    228      -7.1948      1.00000
    229      -7.0110      1.00000
    230      -6.9069      1.00000
    231      -6.8631      1.00000
    232      -6.8495      1.00000
    233      -6.8107      1.00000
    234      -6.8009      1.00000
    235      -6.7069      1.00000
    236      -6.6938      1.00000
    237      -6.6300      1.00000
    238      -6.5586      1.00000
    239      -6.5543      1.00000
    240      -6.5358      1.00000
    241      -6.5121      1.00000
    242      -6.4376      1.00000
    243      -6.4295      1.00000
    244      -6.3852      1.00000
    245      -6.3604      1.00000
    246      -6.3386      1.00000
    247      -6.3188      1.00000
    248      -6.2963      1.00000
    249      -6.2839      1.00000
    250      -6.2583      1.00000
    251      -6.2510      1.00000
    252      -6.2191      1.00000
    253      -6.1835      1.00000
    254      -6.1722      1.00000
    255      -6.1289      1.00000
    256      -6.0996      1.00000
    257      -6.0797      1.00000
    258      -6.0266      1.00000
    259      -6.0149      1.00000
    260      -5.9726      1.00000
    261      -5.9439      1.00000
    262      -5.9168      1.00000
    263      -5.8411      1.00000
    264      -5.7794      1.00000
    265      -5.7470      1.00000
    266      -5.7115      1.00000
    267      -5.6639      1.00000
    268      -5.6552      1.00000
    269      -5.6208      1.00000
    270      -5.5695      1.00000
    271      -5.5380      1.00000
    272      -5.4792      1.00000
    273      -5.4418      1.00000
    274      -5.4025      1.00000
    275      -5.3843      1.00000
    276      -5.2782      1.00000
    277      -5.2417      1.00000
    278      -5.2223      1.00000
    279      -5.2077      1.00000
    280      -5.1934      1.00000
    281      -5.1538      1.00000
    282      -5.1336      1.00000
    283      -5.1315      1.00000
    284      -5.1062      1.00000
    285      -5.0611      1.00000
    286      -5.0199      1.00000
    287      -5.0002      1.00000
    288      -4.9818      1.00000
    289      -4.9347      1.00000
    290      -4.9282      1.00000
    291      -4.8997      1.00000
    292      -4.8872      1.00000
    293      -4.8645      1.00000
    294      -4.8137      1.00000
    295      -4.7900      1.00000
    296      -4.7715      1.00000
    297      -4.7396      1.00000
    298      -4.7250      1.00000
    299      -4.6726      1.00000
    300      -4.6610      1.00000
    301      -4.6268      1.00000
    302      -4.6066      1.00000
    303      -4.5714      1.00000
    304      -4.5631      1.00000
    305      -4.5271      1.00000
    306      -4.5041      1.00000
    307      -4.4681      1.00000
    308      -4.4547      1.00000
    309      -4.4360      1.00000
    310      -4.4059      1.00000
    311      -4.3950      1.00000
    312      -4.3839      1.00000
    313      -4.3541      1.00000
    314      -4.3331      1.00000
    315      -4.3073      1.00000
    316      -4.2816      1.00000
    317      -4.2337      1.00000
    318      -4.2009      1.00000
    319      -4.1460      1.00000
    320      -4.1223      1.00000
    321      -4.1039      1.00000
    322      -4.0853      1.00000
    323      -4.0634      1.00000
    324      -4.0493      1.00000
    325      -4.0200      1.00000
    326      -4.0067      1.00000
    327      -3.9951      1.00000
    328      -3.9623      1.00000
    329      -3.9256      1.00000
    330      -3.9118      1.00000
    331      -3.8957      1.00000
    332      -3.8884      1.00000
    333      -3.8782      1.00000
    334      -3.8576      1.00000
    335      -3.8294      1.00000
    336      -3.8048      1.00000
    337      -3.7927      1.00000
    338      -3.7548      1.00000
    339      -3.7371      1.00000
    340      -3.7293      1.00000
    341      -3.6793      1.00000
    342      -3.6563      1.00000
    343      -3.6448      1.00000
    344      -3.6167      1.00000
    345      -3.5967      1.00000
    346      -3.5254      1.00000
    347      -3.5145      1.00000
    348      -3.4775      1.00000
    349      -3.4661      1.00000
    350      -3.4103      1.00000
    351      -3.3964      1.00000
    352      -3.3746      1.00000
    353      -3.3432      1.00000
    354      -3.3203      1.00000
    355      -3.3031      1.00000
    356      -3.2359      1.00000
    357      -3.2076      1.00000
    358      -3.1795      1.00000
    359      -3.1430      1.00000
    360      -3.1201      1.00000
    361      -3.0750      1.00000
    362      -3.0543      1.00000
    363      -3.0186      1.00000
    364      -2.9749      1.00000
    365      -2.9687      1.00000
    366      -2.9645      1.00000
    367      -2.9212      1.00000
    368      -2.8347      1.00000
    369      -2.8179      1.00000
    370      -2.7700      1.00000
    371      -2.7311      1.00000
    372      -2.6573      1.00000
    373      -2.5432      1.00000
    374      -2.4510      1.00000
    375      -2.3651      1.00000
    376      -2.2637      1.00000
    377      -2.1743      1.00000
    378      -2.0903      1.00000
    379      -2.0309      1.00000
    380      -1.8845      1.00000
    381      -0.5657      1.00000
    382      -0.5159      1.00000
    383      -0.4541      1.00000
    384      -0.3768      1.00000
    385      -0.3295      1.00000
    386       0.9701      1.00000
    387       3.6996      0.00000
    388       4.2998      0.00000
    389       4.5024      0.00000
    390       4.6234      0.00000
    391       4.8881      0.00000
    392       5.0176      0.00000
    393       5.0409      0.00000
    394       5.1029      0.00000
    395       5.3687      0.00000
    396       5.4534      0.00000
    397       5.5051      0.00000
    398       5.7381      0.00000
    399       5.8146      0.00000
    400       5.8720      0.00000
    401       5.9296      0.00000
    402       5.9816      0.00000
    403       6.0019      0.00000
    404       6.0118      0.00000
    405       6.0275      0.00000
    406       6.0880      0.00000
    407       6.1950      0.00000
    408       6.2045      0.00000
    409       6.3167      0.00000
    410       6.3826      0.00000
    411       6.4947      0.00000
    412       6.6047      0.00000
    413       6.6432      0.00000
    414       6.7063      0.00000
    415       6.7237      0.00000
    416       6.7985      0.00000
    417       6.8169      0.00000
    418       6.8329      0.00000
    419       6.8819      0.00000
    420       6.8997      0.00000
    421       6.9448      0.00000
    422       6.9840      0.00000
    423       7.0010      0.00000
    424       7.0213      0.00000
    425       7.0687      0.00000
    426       7.1092      0.00000
    427       7.1162      0.00000
    428       7.1519      0.00000
    429       7.1826      0.00000
    430       7.2035      0.00000
    431       7.2464      0.00000
    432       7.2814      0.00000
    433       7.2870      0.00000
    434       7.3347      0.00000
    435       7.3434      0.00000
    436       7.3669      0.00000
    437       7.3826      0.00000
    438       7.4193      0.00000
    439       7.4357      0.00000
    440       7.4725      0.00000
    441       7.4981      0.00000
    442       7.5487      0.00000
    443       7.5575      0.00000
    444       7.6129      0.00000
    445       7.6224      0.00000
    446       7.6581      0.00000
    447       7.6788      0.00000
    448       7.7169      0.00000
    449       7.7323      0.00000
    450       7.7496      0.00000
    451       7.7812      0.00000
    452       7.8147      0.00000
    453       7.8406      0.00000
    454       7.8856      0.00000
    455       7.8973      0.00000
    456       7.9281      0.00000
    457       7.9506      0.00000
    458       7.9762      0.00000
    459       8.0029      0.00000
    460       8.0032      0.00000
    461       8.0606      0.00000
    462       8.0909      0.00000
    463       8.1083      0.00000
    464       8.1282      0.00000
    465       8.1654      0.00000
    466       8.1873      0.00000
    467       8.2015      0.00000
    468       8.2177      0.00000
    469       8.2624      0.00000
    470       8.3144      0.00000
    471       8.3195      0.00000
    472       8.3816      0.00000
    473       8.3835      0.00000
    474       8.3997      0.00000
    475       8.4561      0.00000
    476       8.4616      0.00000
    477       8.5051      0.00000
    478       8.5129      0.00000
    479       8.5467      0.00000
    480       8.5564      0.00000
    481       8.6309      0.00000
    482       8.6814      0.00000
    483       8.7117      0.00000
    484       8.7379      0.00000
    485       8.7479      0.00000
    486       8.7842      0.00000
    487       8.7946      0.00000
    488       8.8242      0.00000
    489       8.9038      0.00000
    490       8.9199      0.00000
    491       8.9654      0.00000
    492       8.9819      0.00000
    493       9.0274      0.00000
    494       9.0450      0.00000
    495       9.1110      0.00000
    496       9.1239      0.00000
    497       9.1473      0.00000
    498       9.1741      0.00000
    499       9.1987      0.00000
    500       9.2206      0.00000
    501       9.2709      0.00000
    502       9.2902      0.00000
    503       9.3448      0.00000
    504       9.3525      0.00000
    505       9.3550      0.00000
    506       9.4013      0.00000
    507       9.4342      0.00000
    508       9.4590      0.00000
    509       9.4714      0.00000
    510       9.5267      0.00000
    511       9.5805      0.00000
    512       9.6065      0.00000
    513       9.6352      0.00000
    514       9.6779      0.00000
    515       9.6996      0.00000
    516       9.7793      0.00000
    517       9.8023      0.00000
    518       9.8246      0.00000
    519       9.8607      0.00000
    520       9.9074      0.00000
 Fermi energy:         1.2261371089

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4200      1.00000
      2    -139.3021      1.00000
      3    -139.1466      1.00000
      4    -138.7373      1.00000
      5    -138.4290      1.00000
      6    -138.2208      1.00000
      7    -138.0779      1.00000
      8    -137.9881      1.00000
      9    -113.8369      1.00000
     10    -106.8914      1.00000
     11    -106.6168      1.00000
     12    -106.3757      1.00000
     13    -106.1759      1.00000
     14    -106.0427      1.00000
     15    -105.9444      1.00000
     16    -105.9388      1.00000
     17    -105.8932      1.00000
     18    -105.8900      1.00000
     19    -105.5460      1.00000
     20    -105.4233      1.00000
     21    -105.3886      1.00000
     22    -105.2889      1.00000
     23    -105.2779      1.00000
     24     -93.6583      1.00000
     25     -93.6430      1.00000
     26     -93.6158      1.00000
     27     -93.5498      1.00000
     28     -93.5345      1.00000
     29     -93.4760      1.00000
     30     -93.4019      1.00000
     31     -93.3658      1.00000
     32     -93.3222      1.00000
     33     -92.9882      1.00000
     34     -92.9626      1.00000
     35     -92.9051      1.00000
     36     -92.6879      1.00000
     37     -92.6492      1.00000
     38     -92.5986      1.00000
     39     -92.4933      1.00000
     40     -92.4268      1.00000
     41     -92.3862      1.00000
     42     -92.3478      1.00000
     43     -92.3004      1.00000
     44     -92.2585      1.00000
     45     -92.2303      1.00000
     46     -92.2028      1.00000
     47     -92.1493      1.00000
     48     -69.7694      1.00000
     49     -69.7559      1.00000
     50     -69.6722      1.00000
     51     -66.6341      1.00000
     52     -66.6215      1.00000
     53     -66.6068      1.00000
     54     -66.3621      1.00000
     55     -66.3409      1.00000
     56     -66.3327      1.00000
     57     -66.1329      1.00000
     58     -66.1099      1.00000
     59     -66.0684      1.00000
     60     -65.9359      1.00000
     61     -65.9015      1.00000
     62     -65.8763      1.00000
     63     -65.8011      1.00000
     64     -65.7820      1.00000
     65     -65.7342      1.00000
     66     -65.7148      1.00000
     67     -65.7023      1.00000
     68     -65.6690      1.00000
     69     -65.6638      1.00000
     70     -65.6575      1.00000
     71     -65.6510      1.00000
     72     -65.6398      1.00000
     73     -65.6346      1.00000
     74     -65.6320      1.00000
     75     -65.6290      1.00000
     76     -65.5842      1.00000
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     78     -65.3159      1.00000
     79     -65.2877      1.00000
     80     -65.2166      1.00000
     81     -65.2041      1.00000
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     84     -65.1370      1.00000
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     86     -65.0737      1.00000
     87     -65.0642      1.00000
     88     -65.0635      1.00000
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     90     -65.0089      1.00000
     91     -64.9461      1.00000
     92     -64.9412      1.00000
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    173     -11.6100      1.00000
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    188      -9.8632      1.00000
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    190      -9.7256      1.00000
    191      -9.6662      1.00000
    192      -9.6095      1.00000
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    194      -9.4873      1.00000
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    219      -7.9353      1.00000
    220      -7.8697      1.00000
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    224      -7.5073      1.00000
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    227      -7.2381      1.00000
    228      -7.1881      1.00000
    229      -7.0106      1.00000
    230      -6.9038      1.00000
    231      -6.8599      1.00000
    232      -6.8452      1.00000
    233      -6.8006      1.00000
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    241      -6.5086      1.00000
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    245      -6.3577      1.00000
    246      -6.3351      1.00000
    247      -6.3144      1.00000
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    250      -6.2543      1.00000
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    253      -6.1736      1.00000
    254      -6.1595      1.00000
    255      -6.1257      1.00000
    256      -6.0874      1.00000
    257      -6.0677      1.00000
    258      -6.0184      1.00000
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    260      -5.9682      1.00000
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    271      -5.5347      1.00000
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    283      -5.1180      1.00000
    284      -5.0959      1.00000
    285      -5.0569      1.00000
    286      -5.0137      1.00000
    287      -4.9984      1.00000
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    295      -4.7827      1.00000
    296      -4.7647      1.00000
    297      -4.7319      1.00000
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    299      -4.6641      1.00000
    300      -4.6591      1.00000
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    303      -4.5608      1.00000
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    305      -4.5233      1.00000
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    307      -4.4595      1.00000
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    309      -4.4278      1.00000
    310      -4.3998      1.00000
    311      -4.3933      1.00000
    312      -4.3824      1.00000
    313      -4.3480      1.00000
    314      -4.3257      1.00000
    315      -4.3027      1.00000
    316      -4.2755      1.00000
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    321      -4.0908      1.00000
    322      -4.0773      1.00000
    323      -4.0575      1.00000
    324      -4.0476      1.00000
    325      -4.0115      1.00000
    326      -4.0016      1.00000
    327      -3.9820      1.00000
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    331      -3.8902      1.00000
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    336      -3.7984      1.00000
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    364      -2.9713      1.00000
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    366      -2.9571      1.00000
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    368      -2.8278      1.00000
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    370      -2.7677      1.00000
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    372      -2.6561      1.00000
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    375      -2.3579      1.00000
    376      -2.2636      1.00000
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    380      -1.8829      1.00000
    381      -0.3932      1.00000
    382      -0.3417      1.00000
    383      -0.2788      1.00000
    384      -0.1985      1.00000
    385      -0.0069      1.00000
    386       2.2500      0.00000
    387       3.7460      0.00000
    388       4.3807      0.00000
    389       4.7219      0.00000
    390       4.8204      0.00000
    391       5.0097      0.00000
    392       5.0333      0.00000
    393       5.0512      0.00000
    394       5.1534      0.00000
    395       5.3922      0.00000
    396       5.5677      0.00000
    397       5.6425      0.00000
    398       5.7486      0.00000
    399       5.8745      0.00000
    400       5.8954      0.00000
    401       5.9413      0.00000
    402       5.9902      0.00000
    403       6.0090      0.00000
    404       6.0183      0.00000
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    416       6.8075      0.00000
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    418       6.8533      0.00000
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    420       6.9170      0.00000
    421       6.9516      0.00000
    422       7.0038      0.00000
    423       7.0116      0.00000
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    425       7.0863      0.00000
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    481       8.6368      0.00000
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    486       8.7889      0.00000
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    488       8.8300      0.00000
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    490       8.9272      0.00000
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    512       9.6172      0.00000
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    514       9.6896      0.00000
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    518       9.8325      0.00000
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    520       9.9118      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
-79.957  16.039 -16.294  -0.003   0.032  -0.002  -0.003   0.029
 16.039   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.294  -6.571  15.438   0.002   0.012  -0.005   0.001   0.002
 -0.003  -0.002   0.002 -73.239   0.033  -0.030 -63.855   0.028
  0.032  -0.010   0.012   0.033 -73.147  -0.010   0.028 -63.775
 -0.002   0.005  -0.005  -0.030  -0.010 -73.172  -0.026  -0.009
 -0.003  -0.003   0.001 -63.855   0.028  -0.026 -55.727   0.024
  0.029  -0.011   0.002   0.028 -63.775  -0.009   0.024 -55.659
 -0.002   0.006  -0.002  -0.026  -0.009 -63.797  -0.022  -0.008
  0.009   0.007  -0.012   8.604   0.016  -0.011   5.032   0.011
  0.048   0.012  -0.052   0.016   8.635  -0.000   0.011   5.057
 -0.021  -0.011   0.028  -0.011  -0.000   8.629  -0.005   0.005
 -0.034   0.003  -0.027  -0.007   0.001  -0.004  -0.005   0.002
  0.037  -0.006   0.024   0.036   0.001   0.001   0.030  -0.000
  0.036  -0.004  -0.002   0.000   0.041   0.003   0.000   0.036
 -0.014  -0.001  -0.025   0.001  -0.008   0.034   0.002  -0.005
  0.037  -0.004   0.018  -0.004  -0.001  -0.006  -0.005  -0.002
  0.015  -0.009   0.046   0.010   0.007  -0.013   0.010   0.005
 -0.023   0.009  -0.032  -0.033  -0.006   0.007  -0.031  -0.005
 -0.034   0.003   0.010   0.000  -0.030  -0.005   0.001  -0.031
 -0.006  -0.007   0.050   0.007   0.012  -0.042   0.005   0.011
 -0.024   0.007  -0.028  -0.006  -0.005   0.012  -0.003  -0.003
 -0.002   0.020  -0.013  -0.015  -0.013   0.028  -0.015  -0.013
  0.013  -0.014   0.011   0.031   0.011  -0.013   0.028   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.018   0.022  -0.013  -0.013  -0.018   0.047  -0.013  -0.018
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.009
 -0.009  -0.002   0.024   0.003  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.001  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.002
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.002   0.002  -0.004   0.001   0.001  -0.002
 -0.004  -0.001   0.013  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.008  -0.010  -0.001  -0.002   0.001   0.004   0.001   0.003
  0.001   0.002  -0.000  -0.017  -0.017  -0.010  -0.015  -0.016
 -0.006  -0.008  -0.002   0.004  -0.031   0.002   0.005  -0.027
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.001   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.917  16.016 -16.305  -0.010   0.022   0.010  -0.010   0.018
 16.016   3.750  -6.495   0.002  -0.005  -0.002   0.002  -0.004
-16.305  -6.495  15.869  -0.018  -0.021   0.028  -0.010  -0.012
 -0.010   0.002  -0.018 -73.175   0.008  -0.006 -63.808   0.011
  0.022  -0.005  -0.021   0.008 -73.110   0.007   0.011 -63.750
  0.010  -0.002   0.028  -0.006   0.007 -73.154  -0.011  -0.001
 -0.010   0.002  -0.010 -63.808   0.011  -0.011 -55.689   0.013
  0.018  -0.004  -0.012   0.011 -63.750  -0.001   0.013 -55.637
  0.010  -0.003   0.015  -0.011  -0.001 -63.783  -0.014  -0.006
 -0.014  -0.002   0.025   8.621  -0.040   0.053   5.059  -0.045
  0.011   0.000   0.030  -0.040   8.619   0.066  -0.045   5.052
  0.018   0.004  -0.040   0.053   0.066   8.563   0.060   0.073
 -0.010  -0.029   0.034  -0.005   0.009  -0.015  -0.006   0.008
  0.011   0.022  -0.028   0.033  -0.004   0.009   0.031  -0.003
  0.033  -0.006   0.005  -0.001   0.043   0.002  -0.002   0.040
  0.002  -0.035   0.040   0.009  -0.001   0.022   0.008  -0.003
  0.013   0.016  -0.020  -0.012  -0.006  -0.001  -0.013  -0.005
 -0.038   0.014   0.067  -0.000  -0.005   0.007  -0.001  -0.004
  0.025  -0.011  -0.047  -0.024   0.006  -0.005  -0.020   0.006
 -0.035   0.005   0.017  -0.000  -0.028  -0.001  -0.001  -0.023
 -0.054   0.018   0.077  -0.005  -0.004  -0.018  -0.004  -0.004
  0.016  -0.007  -0.036   0.000   0.003  -0.002  -0.000   0.002
  0.080   0.039  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.059  -0.029   0.012  -0.008  -0.019   0.004  -0.010  -0.018
  0.030   0.003   0.002   0.008  -0.009  -0.012   0.008  -0.012
  0.101   0.044  -0.019   0.004   0.028  -0.011   0.003   0.028
 -0.043  -0.023   0.010   0.019  -0.001   0.024   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.023  -0.015  -0.017
 -0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.020   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.020  -0.005   0.010
  0.001   0.000  -0.001   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.019   0.044  -0.033  -0.019
 -0.007   0.001  -0.006   0.033   0.044  -0.049   0.039   0.049
  0.001  -0.001  -0.000  -0.024  -0.025   0.004  -0.022  -0.029
 -0.006  -0.001  -0.006   0.023  -0.002  -0.030   0.025   0.001
  0.001   0.003   0.001   0.004   0.024  -0.020   0.002   0.031
  0.006   0.001   0.004   0.002  -0.025   0.028   0.006  -0.027
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.198  -0.001  -0.008  -0.186   0.052   0.008   0.199  -0.055  -0.001  -0.006   0.003   0.147  -0.109   0.001   0.167
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.008   0.001   2.236   0.168  -0.229  -0.271  -0.180   0.245   0.009   0.005  -0.006  -0.002  -0.018   0.002   0.052
  0.001  -0.186   0.002   0.168   2.291  -0.275  -0.180  -0.326   0.293   0.005   0.010  -0.007   0.045  -0.020   0.025   0.017
  0.001   0.052  -0.002  -0.229  -0.275   2.515   0.245   0.293  -0.569  -0.006  -0.007   0.016  -0.112   0.047  -0.028  -0.098
  0.000   0.008  -0.001  -0.271  -0.180   0.245   0.313   0.192  -0.261  -0.008  -0.005   0.007   0.003   0.019  -0.002  -0.056
 -0.001   0.199  -0.002  -0.180  -0.326   0.293   0.192   0.368  -0.313  -0.005  -0.010   0.008  -0.049   0.021  -0.028  -0.018
 -0.001  -0.055   0.002   0.245   0.293  -0.569  -0.261  -0.313   0.631   0.007   0.008  -0.016   0.122  -0.052   0.030   0.106
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.005   0.010  -0.007  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.147  -0.000  -0.002   0.045  -0.112   0.003  -0.049   0.122  -0.000   0.002  -0.004   1.975   0.019   0.002  -0.023
 -0.000  -0.109   0.000  -0.018  -0.020   0.047   0.019   0.021  -0.052   0.000  -0.000   0.002   0.019   1.989  -0.001   0.023
 -0.000   0.001  -0.000   0.002   0.025  -0.028  -0.002  -0.028   0.030  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.167  -0.000   0.052   0.017  -0.098  -0.056  -0.018   0.106   0.002   0.000  -0.003  -0.023   0.023  -0.003   1.970
 -0.000  -0.089   0.000  -0.102  -0.027   0.027   0.112   0.029  -0.029  -0.004  -0.001   0.000   0.013  -0.014  -0.004   0.020
  0.000  -0.011  -0.000  -0.019  -0.016   0.030   0.021   0.018  -0.033  -0.001  -0.000   0.001  -0.005  -0.000  -0.003  -0.001
 -0.000   0.005   0.000   0.014   0.014  -0.016  -0.015  -0.016   0.017   0.000   0.000  -0.000   0.000  -0.009   0.000  -0.001
  0.000  -0.009  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.003   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.021   0.033   0.017   0.023  -0.035  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.016  -0.006  -0.010   0.018   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.002  -0.000  -0.009  -0.009   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.014  -0.017  -0.009  -0.011   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.014  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000  -0.000   0.000  -0.001   0.007   0.002   0.000  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.003  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.767  -0.001  -0.165  -0.339   0.301   0.180   0.369  -0.328  -0.005  -0.010   0.009  -0.131   0.109  -0.014  -0.147
 -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
 -0.000  -0.165   0.000   0.046   0.062  -0.062  -0.050  -0.071   0.071   0.001   0.002  -0.002   0.054  -0.061   0.014   0.025
 -0.000  -0.339   0.001   0.062   0.139  -0.115  -0.071  -0.153   0.129   0.002   0.004  -0.003   0.035  -0.048  -0.044   0.070
  0.001   0.301  -0.001  -0.062  -0.115   0.129   0.071   0.129  -0.145  -0.002  -0.003   0.004  -0.066   0.031  -0.030  -0.092
  0.000   0.180  -0.001  -0.050  -0.071   0.071   0.054   0.081  -0.082  -0.001  -0.002   0.002  -0.059   0.066  -0.015  -0.027
  0.000   0.369  -0.001  -0.071  -0.153   0.129   0.081   0.167  -0.146  -0.002  -0.005   0.004  -0.038   0.052   0.048  -0.076
 -0.001  -0.328   0.001   0.071   0.129  -0.145  -0.082  -0.146   0.163   0.002   0.004  -0.005   0.072  -0.034   0.033   0.100
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.004   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.054   0.035  -0.066  -0.059  -0.038   0.072   0.002   0.001  -0.002   0.015  -0.016   0.000   0.021
  0.000   0.109  -0.001  -0.061  -0.048   0.031   0.066   0.052  -0.034  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.018
 -0.000  -0.014   0.000   0.014  -0.044  -0.030  -0.015   0.048   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.006   0.000
 -0.001  -0.147   0.001   0.025   0.070  -0.092  -0.027  -0.076   0.100   0.001   0.003  -0.003   0.021  -0.018   0.000   0.019
  0.000   0.078  -0.001  -0.003  -0.023   0.062   0.003   0.025  -0.067   0.000  -0.001   0.002  -0.011   0.009   0.000  -0.012
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.003  -0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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   0.001   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   0.000   0.001
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.001  -0.001  -0.002
 -0.001  -0.006   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.001   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2672: real time      0.2681
    STRESS:  cpu time      2.5166: real time      2.5235
    FORCOR:  cpu time      0.3807: real time      0.3816
    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  1029.00390  1029.00390  1029.00390
  Ewald    1619.79653  1821.68974 -9165.35754  -194.52785  -791.53034 -1779.22362
  Hartree 24391.95255 24573.23396 15080.10169  -187.05487  -763.66664 -1640.34513
  E(xc)   -4579.28781 -4579.86153 -4579.60752     0.44654     0.01539     0.27099
  Local  -41439.91322-41814.79362-21331.69274   369.48530  1557.83107  3415.09179
  n-local   431.27997   436.87151   423.30591    -3.26426    -0.83085    -3.26589
  augment  3756.98076  3755.29729  3755.94818     2.65552    -0.58215     1.44136
  Kinetic 14790.72734 14778.40221 14788.40148    12.37614    -1.09388     6.02269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.54003    -0.15654     0.10336     0.11651     0.14259    -0.00782
  in kB       0.38895    -0.11274     0.07444     0.08391     0.10270    -0.00563
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.52
      direct lattice vectors                 reciprocal lattice vectors
    13.868566489  0.045414044  0.074385502     0.071973539  0.041302751 -0.000612097
    -6.896324815 12.017429260 -0.000017517    -0.000270316  0.083057348 -0.000310118
     0.084599468  0.050019953 13.322854082    -0.000401850 -0.000230496  0.075062409

  length of vectors
    13.868840330 13.855609044 13.323216577     0.082984831  0.083058367  0.075063839


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.205E+03 -.199E+03 0.239E+03   -.209E+03 0.201E+03 -.231E+03   0.374E+01 -.182E+01 -.848E+01
   0.185E+02 -.177E+03 -.321E+03   -.802E+01 0.178E+03 0.320E+03   -.105E+02 -.962E+00 0.584E+00
   -.358E+02 -.341E+03 -.358E+03   0.406E+02 0.349E+03 0.360E+03   -.472E+01 -.823E+01 -.195E+01
   -.244E+03 0.235E+02 -.314E+03   0.238E+03 -.325E+02 0.316E+03   0.604E+01 0.891E+01 -.233E+01
   -.374E+03 0.119E+03 -.433E+03   0.362E+03 -.120E+03 0.431E+03   0.113E+02 0.627E+00 0.147E+01
   0.273E+03 -.166E+02 0.235E+03   -.282E+03 0.170E+02 -.238E+03   0.903E+01 -.406E+00 0.280E+01
   0.351E+03 -.283E+03 0.359E+03   -.360E+03 0.284E+03 -.360E+03   0.908E+01 -.393E+00 0.102E+01
   0.194E+03 0.241E+03 0.264E+03   -.187E+03 -.232E+03 -.261E+03   -.631E+01 -.965E+01 -.339E+01
   -.118E+03 0.558E+03 0.382E+03   0.121E+03 -.552E+03 -.379E+03   -.269E+01 -.587E+01 -.225E+01
   -.180E+03 -.195E+03 -.150E+03   0.174E+03 0.203E+03 0.151E+03   0.594E+01 -.804E+01 -.136E+01
   0.253E+03 0.721E+02 -.238E+03   -.249E+03 -.722E+02 0.241E+03   -.375E+01 0.157E+00 -.256E+01
   -.899E+02 -.289E+03 0.183E+03   0.944E+02 0.285E+03 -.186E+03   -.450E+01 0.392E+01 0.348E+01
   0.360E+03 0.346E+02 -.315E+03   -.359E+03 -.404E+02 0.318E+03   -.117E+01 0.576E+01 -.297E+01
   0.680E+02 -.170E+03 0.202E+03   -.796E+02 0.171E+03 -.206E+03   0.116E+02 -.828E+00 0.406E+01
   -.451E+03 -.272E+03 0.323E+03   0.462E+03 0.270E+03 -.330E+03   -.115E+02 0.209E+01 0.657E+01
   0.143E+03 -.123E+03 0.237E+03   -.154E+03 0.127E+03 -.241E+03   0.105E+02 -.433E+01 0.442E+01
   0.411E+03 -.527E+02 0.342E+03   -.411E+03 0.577E+02 -.344E+03   0.620E+00 -.495E+01 0.207E+01
   0.191E+03 -.834E+02 -.967E+02   -.195E+03 0.779E+02 0.101E+03   0.379E+01 0.554E+01 -.391E+01
   -.959E+02 0.220E+03 -.138E+03   0.952E+02 -.217E+03 0.139E+03   0.683E+00 -.343E+01 -.668E-01
   0.165E+00 -.190E+03 -.256E+03   0.202E+01 0.200E+03 0.262E+03   -.220E+01 -.993E+01 -.583E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.327E+00 0.363E+00
   -.223E+03 0.270E+02 0.134E+03   0.222E+03 -.224E+02 -.135E+03   0.102E+01 -.472E+01 0.826E+00
   -.277E+02 -.301E+03 -.334E+03   0.285E+02 0.312E+03 0.340E+03   -.767E+00 -.107E+02 -.570E+01
   -.104E+02 0.124E+03 0.844E+02   0.940E+01 -.118E+03 -.809E+02   0.102E+01 -.652E+01 -.369E+01
   -.100E+03 -.860E+01 -.753E+02   0.987E+02 0.120E+02 0.721E+02   0.169E+01 -.355E+01 0.334E+01
   -.164E+02 -.726E+02 0.736E+02   0.150E+02 0.741E+02 -.723E+02   0.150E+01 -.155E+01 -.141E+01
   0.626E+02 0.220E+03 0.115E+03   -.664E+02 -.219E+03 -.114E+03   0.394E+01 -.881E+00 -.149E+01
   -.335E+02 0.877E+02 0.963E+02   0.353E+02 -.824E+02 -.938E+02   -.185E+01 -.551E+01 -.269E+01
   -.105E+03 0.373E+02 -.110E+03   0.995E+02 -.348E+02 0.107E+03   0.548E+01 -.263E+01 0.322E+01
   -.172E+03 0.495E+02 -.142E+03   0.167E+03 -.454E+02 0.139E+03   0.543E+01 -.422E+01 0.360E+01
   0.895E+02 -.140E+01 0.988E+02   -.893E+02 0.106E+01 -.985E+02   -.256E+00 0.398E+00 -.409E+00
   -.150E+03 -.969E+01 0.454E+02   0.150E+03 0.650E+01 -.431E+02   0.127E+00 0.330E+01 -.237E+01
   0.110E+03 0.970E+02 -.986E+02   -.111E+03 -.991E+02 0.965E+02   0.396E+00 0.223E+01 0.226E+01
   0.557E+02 -.703E+02 -.852E+02   -.562E+02 0.712E+02 0.852E+02   0.536E+00 -.849E+00 0.872E-01
   0.178E+02 0.988E+02 -.577E+02   -.138E+02 -.982E+02 0.563E+02   -.419E+01 -.605E+00 0.148E+01
   -.177E+03 -.166E+03 0.123E+03   0.177E+03 0.160E+03 -.120E+03   0.192E+00 0.540E+01 -.332E+01
   0.141E+03 0.113E+03 -.998E+02   -.139E+03 -.115E+03 0.980E+02   -.254E+01 0.189E+01 0.189E+01
   -.152E+03 0.136E+03 -.300E+03   0.168E+03 -.120E+03 0.326E+03   -.168E+02 -.170E+02 -.269E+02
   0.919E+01 0.205E+03 -.374E+03   -.996E+00 -.200E+03 0.405E+03   -.824E+01 -.468E+01 -.310E+02
   0.112E+03 -.198E+03 -.286E+03   -.122E+03 0.213E+03 0.295E+03   0.103E+02 -.147E+02 -.913E+01
   -.143E+03 0.171E+01 0.308E+03   0.141E+03 0.254E+02 -.333E+03   0.211E+01 -.272E+02 0.249E+02
   0.206E+03 -.217E+03 0.347E+03   -.215E+03 0.235E+03 -.363E+03   0.899E+01 -.187E+02 0.155E+02
   0.963E+02 -.189E+03 -.429E+03   -.109E+03 0.204E+03 0.443E+03   0.131E+02 -.155E+02 -.133E+02
   -.170E+03 -.124E+02 0.295E+03   0.167E+03 0.388E+02 -.319E+03   0.308E+01 -.265E+02 0.235E+02
   -.849E+02 -.203E+03 -.192E+03   0.615E+02 0.218E+03 0.206E+03   0.235E+02 -.157E+02 -.135E+02
   0.142E+03 -.136E+03 0.180E+03   -.167E+03 0.126E+03 -.188E+03   0.248E+02 0.969E+01 0.800E+01
   -.122E+03 -.465E+02 0.508E+03   0.119E+03 0.616E+02 -.524E+03   0.284E+01 -.152E+02 0.164E+02
   0.205E+02 0.159E+03 -.370E+03   -.119E+02 -.148E+03 0.398E+03   -.867E+01 -.104E+02 -.288E+02
   0.220E+02 0.107E+03 0.406E+03   -.241E+02 -.859E+02 -.431E+03   0.205E+01 -.211E+02 0.259E+02
   0.449E+02 0.122E+03 -.315E+03   -.652E+02 -.107E+03 0.341E+03   0.203E+02 -.154E+02 -.254E+02
   -.151E+03 0.123E+03 0.301E+03   0.139E+03 -.124E+03 -.330E+03   0.129E+02 0.128E+01 0.293E+02
   -.567E+01 0.778E+02 -.372E+03   -.138E+02 -.604E+02 0.398E+03   0.196E+02 -.175E+02 -.256E+02
   0.737E+02 0.167E+03 0.327E+03   -.540E+02 -.173E+03 -.354E+03   -.198E+02 0.536E+01 0.274E+02
   0.191E+03 0.431E+02 -.271E+03   -.191E+03 -.647E+02 0.292E+03   -.780E+00 0.217E+02 -.204E+02
   -.161E+03 -.738E+02 0.409E+03   0.147E+03 0.720E+02 -.438E+03   0.142E+02 0.182E+01 0.297E+02
   -.249E+03 -.400E+03 0.122E+03   0.258E+03 0.419E+03 -.129E+03   -.899E+01 -.193E+02 0.684E+01
   0.624E+02 -.392E+03 0.456E+02   -.489E+02 0.410E+03 -.683E+02   -.136E+02 -.187E+02 0.229E+02
   0.342E+03 0.287E+02 -.946E+02   -.369E+03 -.882E+01 0.974E+02   0.271E+02 -.200E+02 -.279E+01
   -.219E+03 0.287E+03 0.117E+01   0.239E+03 -.319E+03 -.577E+01   -.206E+02 0.324E+02 0.464E+01
   -.122E+03 -.496E+03 0.738E+01   0.125E+03 0.522E+03 -.991E+01   -.344E+01 -.254E+02 0.256E+01
   0.487E+03 -.131E+03 -.100E+03   -.510E+03 0.144E+03 0.106E+03   0.233E+02 -.127E+02 -.595E+01
   -.196E+03 0.242E+03 0.127E+02   0.217E+03 -.273E+03 -.174E+02   -.205E+02 0.311E+02 0.467E+01
   0.470E+03 -.183E+03 0.147E+02   -.494E+03 0.194E+03 -.118E+02   0.241E+02 -.104E+02 -.298E+01
   -.157E+03 0.383E+03 -.204E+02   0.156E+03 -.418E+03 0.144E+02   0.852E+00 0.353E+02 0.605E+01
   0.210E+03 -.402E+03 -.209E+02   -.220E+03 0.420E+03 0.214E+02   0.104E+02 -.186E+02 -.438E+00
   -.441E+03 0.655E+02 -.155E+03   0.465E+03 -.718E+02 0.165E+03   -.240E+02 0.630E+01 -.103E+02
   0.299E+03 -.249E+03 0.397E+02   -.297E+03 0.280E+03 -.299E+02   -.251E+01 -.317E+02 -.990E+01
   0.200E+03 -.379E+03 -.232E+02   -.211E+03 0.398E+03 0.243E+02   0.116E+02 -.190E+02 -.102E+01
   -.337E+03 -.129E+03 -.667E+02   0.370E+03 0.137E+03 0.847E+02   -.328E+02 -.784E+01 -.181E+02
   -.430E+03 0.105E+03 -.214E+03   0.460E+03 -.920E+02 0.221E+03   -.303E+02 -.128E+02 -.710E+01
   0.191E+03 0.399E+03 0.175E+03   -.220E+03 -.418E+03 -.184E+03   0.284E+02 0.193E+02 0.839E+01
   0.210E+03 0.292E+03 0.112E+03   -.243E+03 -.304E+03 -.117E+03   0.325E+02 0.114E+02 0.444E+01
   0.407E+02 0.422E+03 0.193E+03   -.646E+02 -.442E+03 -.199E+03   0.239E+02 0.201E+02 0.630E+01
   -.570E+02 -.959E+02 -.351E+03   0.357E+02 0.997E+02 0.378E+03   0.214E+02 -.385E+01 -.270E+02
   -.103E+03 -.114E+03 -.494E+03   0.114E+03 0.118E+03 0.520E+03   -.110E+02 -.395E+01 -.263E+02
   0.198E+03 0.601E+02 -.351E+03   -.197E+03 -.831E+02 0.379E+03   -.827E+00 0.231E+02 -.278E+02
   0.167E+03 0.279E+03 0.262E+03   -.153E+03 -.298E+03 -.279E+03   -.136E+02 0.197E+02 0.165E+02
   -.165E+03 -.131E+03 0.300E+03   0.185E+03 0.119E+03 -.326E+03   -.200E+02 0.123E+02 0.262E+02
   0.248E+03 0.853E+02 -.369E+03   -.248E+03 -.109E+03 0.396E+03   -.723E+00 0.239E+02 -.274E+02
   0.588E+02 0.144E+03 0.282E+03   -.371E+02 -.154E+03 -.300E+03   -.217E+02 0.106E+02 0.187E+02
   0.117E+03 0.240E+02 -.307E+03   -.115E+03 -.463E+02 0.333E+03   -.176E+01 0.223E+02 -.261E+02
   -.119E+03 -.447E+01 0.297E+03   0.113E+03 0.277E+02 -.319E+03   0.553E+01 -.232E+02 0.227E+02
   -.244E+03 -.234E+03 0.408E+03   0.264E+03 0.220E+03 -.436E+03   -.202E+02 0.138E+02 0.278E+02
   -.114E+03 -.109E+03 -.539E+03   0.123E+03 0.106E+03 0.563E+03   -.947E+01 0.307E+01 -.242E+02
   0.171E+03 0.423E+03 0.365E+03   -.161E+03 -.442E+03 -.386E+03   -.989E+01 0.186E+02 0.209E+02
   0.126E+03 0.685E+02 0.490E+03   -.130E+03 -.776E+02 -.516E+03   0.366E+01 0.908E+01 0.259E+02
   -.245E+03 -.420E+02 -.349E+03   0.251E+03 0.228E+02 0.373E+03   -.606E+01 0.193E+02 -.242E+02
   0.245E+03 -.232E+02 0.564E+03   -.250E+03 0.161E+02 -.589E+03   0.515E+01 0.713E+01 0.254E+02
   0.492E+02 -.871E+02 0.365E+03   -.640E+02 0.728E+02 -.393E+03   0.149E+02 0.143E+02 0.278E+02
   -.940E+02 0.123E+03 -.246E+03   0.114E+03 -.108E+03 0.262E+03   -.196E+02 -.154E+02 -.159E+02
   -.364E+03 0.942E+01 -.382E+03   0.374E+03 -.285E+02 0.405E+03   -.989E+01 0.191E+02 -.230E+02
   0.114E+02 -.339E+02 0.790E+02   -.602E+01 0.245E+02 -.558E+02   -.544E+01 0.938E+01 -.232E+02
   0.313E+02 -.151E+02 -.581E+01   -.258E+02 0.660E+01 0.274E+01   -.553E+01 0.853E+01 0.306E+01
   0.192E+03 0.235E+03 0.251E+02   -.206E+03 -.245E+03 0.924E+00   0.148E+02 0.971E+01 -.261E+02
   -.237E+03 -.724E+02 -.870E+02   0.245E+03 0.765E+02 0.600E+02   -.818E+01 -.410E+01 0.271E+02
   0.246E+03 0.291E+03 0.446E+02   -.254E+03 -.296E+03 -.188E+02   0.797E+01 0.465E+01 -.259E+02
   0.145E+03 0.171E+03 0.834E+02   -.157E+03 -.180E+03 -.595E+02   0.120E+02 0.909E+01 -.240E+02
   -.252E+03 -.253E+02 0.699E+02   0.273E+03 0.278E+02 -.500E+02   -.216E+02 -.244E+01 -.200E+02
   -.387E+03 -.627E+02 -.865E+02   0.396E+03 0.658E+02 0.589E+02   -.892E+01 -.310E+01 0.276E+02
   0.889E+02 -.170E+03 -.268E+02   -.844E+02 0.163E+03 0.280E+02   -.453E+01 0.718E+01 -.119E+01
   0.134E+03 0.480E+02 -.739E+02   -.126E+03 -.490E+02 0.474E+02   -.841E+01 0.942E+00 0.266E+02
   -.206E+03 0.262E+03 -.424E+02   0.221E+03 -.274E+03 0.438E+02   -.150E+02 0.121E+02 -.141E+01
   0.323E+03 0.429E+02 -.690E+02   -.323E+03 -.439E+02 0.435E+02   0.264E+00 0.970E+00 0.255E+02
   0.899E+02 0.214E+02 -.298E+02   -.876E+02 -.216E+02 0.464E+01   -.231E+01 0.181E+00 0.253E+02
   -.143E+03 0.250E+03 -.377E+02   0.152E+03 -.273E+03 0.167E+02   -.862E+01 0.232E+02 0.210E+02
   -.291E+03 0.399E+03 -.419E+02   0.303E+03 -.414E+03 0.427E+02   -.120E+02 0.155E+02 -.906E+00
   -.135E+03 -.119E+03 0.188E+02   0.134E+03 0.115E+03 0.794E+01   0.879E+00 0.331E+01 -.269E+02
   -.566E+02 -.124E+03 -.755E+02   0.565E+02 0.127E+03 0.533E+02   0.721E-01 -.284E+01 0.223E+02
   -.176E+03 -.269E+03 0.253E+02   0.176E+03 0.267E+03 0.344E+01   0.127E+00 0.157E+01 -.289E+02
 -----------------------------------------------------------------------------------------------
   -.602E+01 0.166E+02 0.800E+01   0.131E-11 0.205E-11 0.266E-12   0.595E+01 -.166E+02 -.769E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19480      3.86017      3.57141         0.024261     -0.055589      0.067842
     -1.50177     10.52706     10.47661        -0.000897     -0.008570      0.004248
      5.38987      6.67686      6.08908         0.080768     -0.026671      0.005484
      1.76125      5.49442     10.40140         0.037015     -0.004955      0.000363
      8.54729      1.56743      6.10679        -0.021769     -0.022630      0.038576
     -1.41804     10.74881      7.30736        -0.015040      0.053148      0.021544
      5.39042      6.65993      2.90065        -0.002679      0.018659     -0.010790
      1.54872      5.49864      7.28614         0.018186      0.025786      0.019246
      8.49316      1.41237      2.99457        -0.017160      0.003639      0.017094
     -1.41672      2.69322      1.56471         0.087924      0.025885     -0.063319
     -1.41607      5.43037     10.49211         0.023543      0.040015      0.001514
      3.00485      8.22955      7.17568         0.008254      0.004406      0.008624
      5.40954      1.55858      6.23138        -0.000208     -0.021242      0.021981
     10.86521      0.21827     11.76861        -0.013832     -0.022036      0.011422
     10.02598      4.19702      2.79791        -0.019969      0.045967     -0.007184
     -2.89591      8.12397      7.14746        -0.012826      0.004125     -0.003009
      4.07334      3.94616      2.80625        -0.010558      0.007801      0.004392
      5.28840      9.42246      1.65728         0.010196      0.030725      0.009684
     -3.67448     11.95030      1.52651         0.020790      0.000158     -0.010792
      1.49229     10.83304     10.65439        -0.014631     -0.003490     -0.000548
      8.51736      9.32004     11.83217        -0.014514     -0.007193      0.008642
      1.72150      2.77829     11.73398        -0.001477     -0.054527      0.040109
      8.42525      6.73252      6.24247         0.026909     -0.015303      0.040006
     -1.50143      5.34606      7.31236        -0.016990      0.061178     -0.002640
      8.46976      9.34605      1.60762        -0.025672     -0.032994      0.038659
     -3.76812     12.03192     11.70689         0.014411     -0.029155     -0.022058
      5.47066      1.20119      3.00295        -0.092157     -0.028082     -0.040691
      5.39333      9.47205     11.77425        -0.030961      0.006969     -0.109010
      3.13134      8.19458     10.42029         0.035370      0.018172      0.016322
     10.12790      4.12687      6.04320        -0.043492      0.063856      0.009736
     -1.28209      2.65512     11.67391        -0.044306      0.027523     -0.055794
      1.58567     10.92066      7.38539         0.043572     -0.045250     -0.007803
     -3.01329      7.97700     10.39594         0.015903      0.018474     -0.037312
      1.60877      2.57039      1.65089         0.028383      0.030967      0.031532
     10.86338      0.14638      1.70026         0.048679      0.003217      0.008793
      8.39353      6.76625      2.97507        -0.087948      0.046460      0.073759
      3.79904      4.11773      6.03189         0.000371      0.014515      0.026299
     11.68020      1.27454      2.30067        -0.018815     -0.055970     -0.008180
     -2.23887      9.16812     11.05541        -0.013455     -0.016557      0.007446
      0.23289      5.86348     10.67117        -0.018893      0.004981      0.017771
     -1.91898      6.65563      6.71281         0.000582     -0.004760      0.004595
      1.82827      6.98802      6.83211        -0.007350     -0.006880     -0.028944
      7.07787      1.96777      6.50869         0.047457      0.004631      0.024411
      4.92576     10.80448     11.25191        -0.015079      0.030539      0.012287
      7.02880      9.70027      1.90798         0.005776     -0.004206      0.014991
     -4.81607     10.92519     11.55985        -0.024302      0.011027     -0.016210
      8.78999      2.93374      2.56204         0.008644     -0.020744     -0.025640
      4.55203      5.32099      6.62144        -0.015226     -0.011879     -0.002594
      5.00475      2.50471      2.35374         0.016955      0.012134      0.017758
      2.26154      9.24720     11.04683        -0.018345      0.062334      0.012869
      0.17503     10.85596      6.76993        -0.013212     -0.011006     -0.010585
      9.27600      5.19102      6.66495         0.036135     -0.051357     -0.008566
      0.11910      2.59112     11.05625         0.008756      0.007940     -0.009114
      2.18311      1.20276      2.06085        -0.019214      0.026608      0.027828
      6.99322      6.72547      2.34934        -0.008405      0.036352     -0.037636
     11.49433      4.06206      2.01920         0.011723     -0.017874     -0.037251
     -2.56903     11.73911     10.77691         0.005171      0.005250      0.030919
     -1.91453      4.01033     11.34675         0.013461     -0.016408      0.031397
     -2.26188      4.16110      6.56701         0.014731     -0.024301      0.013649
      4.51638      7.94819      6.45424        -0.025065     -0.006438      0.008561
      4.85268      0.16380      7.04858        -0.000269     -0.010271      0.003333
      4.60120      8.31149     11.02259        -0.003081      0.015288      0.015730
      4.74371      8.04186      2.47042         0.022182      0.005255     -0.017203
     -2.16850     12.03430      2.39492        -0.024623     -0.005560     -0.011958
     -4.49463      7.96992      6.67142         0.020316      0.008504      0.004875
      2.36868      4.26113     11.18823        -0.034007     -0.021907      0.021323
      2.45956      3.69202      2.22663        -0.023292     -0.026515     -0.061294
      9.28246      0.10245     11.24652        -0.016030     -0.014935     -0.007676
      8.97345      8.19819      2.57492        -0.037367     -0.032875     -0.012109
      9.09198      0.27960      6.98395         0.008451      0.039448      0.002918
      2.30292      4.33157      6.40081        -0.017600     -0.002843     -0.000497
     -4.48578      8.16547     10.75221        -0.015533      0.020621     -0.010760
      9.37491      0.32701      2.14873        -0.039378      0.018169     -0.005483
      0.20468      2.68845      2.21212        -0.030102      0.024973     -0.015819
     -0.13395     10.73384     11.21505         0.011501      0.011764      0.011787
     -2.49534      6.70037     11.02541         0.021287     -0.023078      0.002474
     -0.02360      5.04812      7.00474         0.011148     -0.013007      0.000069
      2.43574      9.83755      6.75710        -0.024866      0.025968      0.011736
      4.30111      2.84972      6.67862         0.019500     -0.016135      0.012246
      6.83745      9.20297     11.41275         0.030852     -0.011443     -0.014897
      4.42975     10.82100      2.24129         0.017993     -0.022942     -0.028405
      2.58884      1.34014     11.24037        -0.020041      0.018580     -0.018353
      9.28092      5.73899      2.32958         0.079912     -0.027157     -0.055473
      6.81084      6.61216      6.77603        -0.039398      0.002581      0.030776
      6.96386      0.96174      2.61951         0.019061      0.012982      0.011014
     -2.06184      9.50743      6.57480         0.001141     -0.019914     -0.009590
      2.70561      6.79250     10.85500         0.005086     -0.005085      0.039834
      4.74387      5.39078      2.20033         0.008440      0.001354     -0.017804
     11.72864      1.59726     11.14717         0.001685     -0.034526      0.009656
     -4.46279     10.43454      1.85094        -0.015110      0.004966      0.010182
      9.66930      2.72405      6.49454        -0.020133     -0.035634      0.012293
     -1.17254      2.46661     13.17597         0.003893     -0.016748      0.020329
     -1.33824     10.43795      8.89687         0.006375     -0.011603     -0.012787
     -1.78614      5.17182      8.77771         0.013291      0.001111     -0.005432
      3.25110      8.29074      8.92979        -0.014685      0.003323     -0.015241
      5.29113      1.22593      4.49992         0.044642      0.007831     -0.029049
      5.13827      9.29305     13.25213        -0.015512     -0.008894      0.030375
     -3.25798     12.07308     13.14259        -0.020916      0.057317     -0.031357
     10.27151      4.21275      4.55683         0.019656      0.000237     -0.017654
      5.48952      6.50694      4.48902        -0.020360     -0.003053      0.002746
     -2.77917      8.00350      8.91273         0.017088     -0.012849      0.061984
      1.97031      5.25500      8.80729        -0.018395      0.018501      0.010824
      3.88815      4.04302      4.53627        -0.006923      0.000613     -0.013720
     10.90539      0.14881      0.19331         0.024613     -0.008706      0.035790
      8.63667      8.82357      0.19087         0.002304     -0.006602     -0.043627
      8.77673      1.16146      4.56115        -0.000286     -0.027672     -0.038265
      1.52879     10.81394      8.88110         0.008071      0.008117     -0.029756
      1.61007      2.66593      0.13478        -0.001420     -0.038817      0.025531
      8.39733      6.71597      4.46339         0.031357      0.023891     -0.058295
 -----------------------------------------------------------------------------------
    total drift:                               -0.072601      0.010883      0.306107


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41460497 eV

  energy  without entropy=    -1006.41460497  energy(sigma->0) =    -1006.41460497
 
 d Force =-0.1746613E-04[-0.358E-03, 0.323E-03]  d Energy = 0.4900678E-05-0.224E-04
 d Force = 0.8648333E+00[ 0.864E+00, 0.866E+00]  d Ewald  = 0.1866263E+01-0.100E+01


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


    POTLOK:  cpu time      2.2068: real time      2.2161


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


 stress matrix after NEB project (eV)
      0.54003      0.11623     -0.00782
      0.11651     -0.15654      0.14382
     -0.00720      0.14259      0.10336
  FORCES: max atom, RMS     0.123829    0.046856
  FORCE total and by dimension    0.489195    0.109010
  Stress total and by dimension    0.628520    0.540033


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


    WAVPRE:  cpu time      0.0180: real time      0.0182
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43024.47 KBytes
  max/ min on nodes  :       1483.25        917.41

    ORTHCH:  cpu time      0.1601: real time      0.1604
    POTLOK:  cpu time      2.2430: real time      2.2488
    EDDIAG:  cpu time      0.4752: real time      0.4763
     LOOP+:  cpu time    268.5475: real time    269.2941


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.5627: real time      2.5698
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5705: real time      2.5775

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.8345625E-03  (-0.2589191E-01)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727551 magnetization       0.0317590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64044.60943373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31465217
  PAW double counting   =     84737.72387079   -92171.28654804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.31195254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41377032 eV

  energy without entropy =    -1006.41377032  energy(sigma->0) =    -1006.41377032


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




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


    TRIAL :  cpu time      2.9274: real time      2.9352
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9286: real time      2.9366

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.8071383E-03  (-0.8071369E-03)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727551 magnetization       0.0317590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64044.60943373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31465217
  PAW double counting   =     84737.72387079   -92171.28654804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.31275968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41457746 eV

  energy without entropy =    -1006.41457746  energy(sigma->0) =    -1006.41457746


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




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


    TRIAL :  cpu time      3.2186: real time      3.2272
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2200: real time      3.2286

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.5187218E-04  (-0.5187352E-04)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727551 magnetization       0.0317590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64044.60943373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31465217
  PAW double counting   =     84737.72387079   -92171.28654804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.31281155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41462933 eV

  energy without entropy =    -1006.41462933  energy(sigma->0) =    -1006.41462933


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




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


    TRIAL :  cpu time      3.3087: real time      3.3178
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3097: real time      3.3191

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.3305482E-05  (-0.3304149E-05)
 number of electron     771.0000159 magnetization       1.0000000
 augmentation part      164.1727551 magnetization       0.0317590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64044.60943373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31465217
  PAW double counting   =     84737.72387079   -92171.28654804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.31281486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41463264 eV

  energy without entropy =    -1006.41463264  energy(sigma->0) =    -1006.41463264


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




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


    TRIAL :  cpu time      3.1070: real time      3.1154
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      3.2643: real time      3.2732

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) :-0.7804338E-06  (-0.7820085E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1703016 magnetization       0.0310356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64044.60943373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31465217
  PAW double counting   =     84737.72387079   -92171.28654804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.31281564
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41463342 eV

  energy without entropy =    -1006.41463342  energy(sigma->0) =    -1006.41463342


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4926: real time      0.4937
    SETDIJ:  cpu time      1.7915: real time      1.7962
    TRIAL :  cpu time      1.7959: real time      1.8010
    CORREC:  cpu time      3.1037: real time      3.1120
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3231: real time      7.3433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2537128E-04  (-0.2634141E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1690563 magnetization       0.0309922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64047.66443445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48140795
  PAW double counting   =     84733.60615502   -92167.00431953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.58905806
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41460805 eV

  energy without entropy =    -1006.41460805  energy(sigma->0) =    -1006.41460805


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4154
    SETDIJ:  cpu time      1.7949: real time      1.7994
    TRIAL :  cpu time      1.7311: real time      1.7361
    CORREC:  cpu time      3.0807: real time      3.0891
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1606: real time      7.1803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2399519E-04  (-0.1550099E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1690097 magnetization       0.0309365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64047.37686853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46883044
  PAW double counting   =     84733.41789644   -92166.70040663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.97972479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41463204 eV

  energy without entropy =    -1006.41463204  energy(sigma->0) =    -1006.41463204


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4627
    SETDIJ:  cpu time      1.8136: real time      1.8183
    TRIAL :  cpu time      1.7608: real time      1.7656
    CORREC:  cpu time      3.1821: real time      3.1910
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3580: real time      7.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284099E-04  (-0.6185303E-05)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1689642 magnetization       0.0309866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64047.12626926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45219779
  PAW double counting   =     84733.86684114   -92167.18488014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.17817543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41464488 eV

  energy without entropy =    -1006.41464488  energy(sigma->0) =    -1006.41464488


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4307
    SETDIJ:  cpu time      1.8596: real time      1.8644
    TRIAL :  cpu time      1.8249: real time      1.8300
    CORREC:  cpu time      3.2300: real time      3.2386
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.4922: real time      7.5124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4248534E-05  (-0.1048539E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1681150 magnetization       0.0310477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64047.08855214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44843634
  PAW double counting   =     84734.09047104   -92167.43648888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.18415652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41464913 eV

  energy without entropy =    -1006.41464913  energy(sigma->0) =    -1006.41464913


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4318
    SETDIJ:  cpu time      1.8134: real time      1.8179
    TRIAL :  cpu time      1.8099: real time      1.8151
    CORREC:  cpu time      3.1364: real time      3.1448
    CHARGE:  cpu time      0.1385: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3299: real time      7.3500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5756563E-05  (-0.6824553E-05)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1681266 magnetization       0.0309913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.85684403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43439943
  PAW double counting   =     84734.39918102   -92167.73039945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.41663287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41465489 eV

  energy without entropy =    -1006.41465489  energy(sigma->0) =    -1006.41465489


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4180: real time      0.4190
    SETDIJ:  cpu time      1.8071: real time      1.8118
    TRIAL :  cpu time      1.7127: real time      1.7177
    CORREC:  cpu time      3.0837: real time      3.0920
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.1612: real time      7.1807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6853283E-05  (-0.1090884E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1676937 magnetization       0.0309657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.77744644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42878917
  PAW double counting   =     84734.58394771   -92167.93750395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46808925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41466174 eV

  energy without entropy =    -1006.41466174  energy(sigma->0) =    -1006.41466174


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4142: real time      0.4152
    SETDIJ:  cpu time      1.8189: real time      1.8237
    TRIAL :  cpu time      1.7502: real time      1.7552
    CORREC:  cpu time      3.0865: real time      3.0948
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2094: real time      7.2288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106487E-04  (-0.1166890E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1677446 magnetization       0.0310279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.51939061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41363169
  PAW double counting   =     84734.85955685   -92168.21238973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.71172202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41467281 eV

  energy without entropy =    -1006.41467281  energy(sigma->0) =    -1006.41467281


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




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


    POTLOK:  cpu time      0.4157: real time      0.4166
    SETDIJ:  cpu time      1.8115: real time      1.8163
    TRIAL :  cpu time      1.8536: real time      1.8588
    CORREC:  cpu time      3.2538: real time      3.2624
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.4805: real time      7.5008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159041E-04  (-0.2326329E-05)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1677196 magnetization       0.0310780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.34445313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40165288
  PAW double counting   =     84735.24338056   -92168.64006604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.83083969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41468440 eV

  energy without entropy =    -1006.41468440  energy(sigma->0) =    -1006.41468440


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4361
    SETDIJ:  cpu time      1.8751: real time      1.8800
    TRIAL :  cpu time      1.8633: real time      1.8686
    CORREC:  cpu time     12.5723: real time     12.6063
    CHARGE:  cpu time      0.1706: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time     16.9172: real time     16.9634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830442E-05  (-0.3668501E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1685425 magnetization       0.0312066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.29199686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39861330
  PAW double counting   =     84735.29626311   -92168.69304598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88016082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41468623 eV

  energy without entropy =    -1006.41468623  energy(sigma->0) =    -1006.41468623


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4755
    SETDIJ:  cpu time      1.8639: real time      1.8688
    TRIAL :  cpu time      1.7179: real time      1.7228
    CORREC:  cpu time      3.2111: real time      3.2200
    CHARGE:  cpu time      0.1803: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      7.4488: real time      7.4693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6747870E-04  (-0.8176218E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1686496 magnetization       0.0311820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.30181389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39989469
  PAW double counting   =     84735.21009458   -92168.61267187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86576327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41461875 eV

  energy without entropy =    -1006.41461875  energy(sigma->0) =    -1006.41461875


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8318: real time      1.8367
    TRIAL :  cpu time      1.8922: real time      1.8976
    CORREC:  cpu time      3.3096: real time      3.3184
    CHARGE:  cpu time      0.1587: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.6586: real time      7.6795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8127921E-04  (-0.2461118E-05)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1687121 magnetization       0.0311575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.30171468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39984450
  PAW double counting   =     84735.21595536   -92168.62490815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.85951807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41470003 eV

  energy without entropy =    -1006.41470003  energy(sigma->0) =    -1006.41470003


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4838: real time      0.4850
    SETDIJ:  cpu time      1.8243: real time      1.8291
    TRIAL :  cpu time      1.7442: real time      1.7491
    CORREC:  cpu time      3.0972: real time      3.1055
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2909: real time      7.3110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4621106E-06  (-0.4967140E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1687730 magnetization       0.0311403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.29718070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39957076
  PAW double counting   =     84735.22607149   -92168.63764305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86116001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41470049 eV

  energy without entropy =    -1006.41470049  energy(sigma->0) =    -1006.41470049


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8222: real time      1.8269
    TRIAL :  cpu time      1.7111: real time      1.7160
    CORREC:  cpu time      3.0910: real time      3.0993
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.1927: real time      7.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6337359E-07  (-0.1850918E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1688103 magnetization       0.0311352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.29216444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39925448
  PAW double counting   =     84735.23870243   -92168.65300041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86313351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41470043 eV

  energy without entropy =    -1006.41470043  energy(sigma->0) =    -1006.41470043


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4784: real time      0.4798
    SETDIJ:  cpu time      1.8475: real time      1.8521
    TRIAL :  cpu time      1.7115: real time      1.7164
    CORREC:  cpu time      3.1000: real time      3.1082
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2765: real time      7.2965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3543100E-06  (-0.1343904E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1688413 magnetization       0.0311320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.28865905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39901857
  PAW double counting   =     84735.24888899   -92168.66498568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86460392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41470007 eV

  energy without entropy =    -1006.41470007  energy(sigma->0) =    -1006.41470007


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4228
    SETDIJ:  cpu time      1.8215: real time      1.8263
    TRIAL :  cpu time      1.9009: real time      1.9063
    CORREC:  cpu time      3.2300: real time      3.2385
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.5137: real time      7.5345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2436864E-06  (-0.1339156E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1688735 magnetization       0.0311300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.28542613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39880114
  PAW double counting   =     84735.25788212   -92168.67541083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86618714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469983 eV

  energy without entropy =    -1006.41469983  energy(sigma->0) =    -1006.41469983


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4683
    SETDIJ:  cpu time      1.8310: real time      1.8358
    TRIAL :  cpu time      1.8733: real time      1.8787
    CORREC:  cpu time      3.1255: real time      3.1338
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4366: real time      7.4568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1991866E-06  (-0.1331617E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1689063 magnetization       0.0311290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.28216538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39858096
  PAW double counting   =     84735.26678231   -92168.68574847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86779007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469963 eV

  energy without entropy =    -1006.41469963  energy(sigma->0) =    -1006.41469963


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4148: real time      0.4160
    SETDIJ:  cpu time      1.8419: real time      1.8467
    TRIAL :  cpu time      1.7161: real time      1.7207
    CORREC:  cpu time      3.1038: real time      3.1124
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.2318: real time      7.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1972076E-06  (-0.1359189E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1689406 magnetization       0.0311284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.27890459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39836136
  PAW double counting   =     84735.27545445   -92168.69582432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.86942735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469943 eV

  energy without entropy =    -1006.41469943  energy(sigma->0) =    -1006.41469943


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4831: real time      0.4843
    SETDIJ:  cpu time      1.8264: real time      1.8312
    TRIAL :  cpu time      1.7246: real time      1.7295
    CORREC:  cpu time      3.0692: real time      3.0775
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2431: real time      7.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1870212E-06  (-0.1414117E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1689777 magnetization       0.0311282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.27558967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39813843
  PAW double counting   =     84735.28415157   -92168.70593884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87110176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469925 eV

  energy without entropy =    -1006.41469925  energy(sigma->0) =    -1006.41469925


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4323: real time      0.4334
    SETDIJ:  cpu time      1.8210: real time      1.8258
    TRIAL :  cpu time      1.9570: real time      1.9649
    CORREC:  cpu time      3.1826: real time      3.1904
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      7.5353: real time      7.5572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1702138E-06  (-0.1502246E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1690189 magnetization       0.0311282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.27215540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39790786
  PAW double counting   =     84735.29306347   -92168.71632472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87283132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469907 eV

  energy without entropy =    -1006.41469907  energy(sigma->0) =    -1006.41469907


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.8226: real time      1.8269
    TRIAL :  cpu time      1.8775: real time      1.8823
    CORREC:  cpu time      3.1606: real time      3.1684
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4254: real time      7.4440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1442968E-06  (-0.1577434E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1690641 magnetization       0.0311285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.26855577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39766593
  PAW double counting   =     84735.30241525   -92168.72726310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87460225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469893 eV

  energy without entropy =    -1006.41469893  energy(sigma->0) =    -1006.41469893


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4152: real time      0.4162
    SETDIJ:  cpu time      1.8719: real time      1.8763
    TRIAL :  cpu time      1.8273: real time      1.8319
    CORREC:  cpu time      3.1457: real time      3.1534
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4003: real time      7.4185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1071312E-06  (-0.1521358E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1691092 magnetization       0.0311296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.26480556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39741430
  PAW double counting   =     84735.31211615   -92168.73864900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87641572
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469882 eV

  energy without entropy =    -1006.41469882  energy(sigma->0) =    -1006.41469882


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8295: real time      1.8338
    TRIAL :  cpu time      1.7147: real time      1.7190
    CORREC:  cpu time      3.1008: real time      3.1084
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.2216: real time      7.2393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8560892E-07  (-0.1312631E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1691484 magnetization       0.0311314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.26125544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39717582
  PAW double counting   =     84735.32145720   -92168.74963196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87808538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469874 eV

  energy without entropy =    -1006.41469874  energy(sigma->0) =    -1006.41469874


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4149
    SETDIJ:  cpu time      1.8130: real time      1.8173
    TRIAL :  cpu time      1.7676: real time      1.7720
    CORREC:  cpu time      3.2179: real time      3.2258
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1002045E-06  (-0.1094105E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1691811 magnetization       0.0311337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.25823942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39697375
  PAW double counting   =     84735.32958104   -92168.75915145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.87950358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469864 eV

  energy without entropy =    -1006.41469864  energy(sigma->0) =    -1006.41469864


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




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4353
    SETDIJ:  cpu time      1.8066: real time      1.8109
    TRIAL :  cpu time      1.8101: real time      1.8147
    CORREC:  cpu time      3.1240: real time      3.1317
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3144: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1281878E-06  (-0.9317118E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1692086 magnetization       0.0311362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.25582237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39681093
  PAW double counting   =     84735.33651478   -92168.76723638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88060649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469851 eV

  energy without entropy =    -1006.41469851  energy(sigma->0) =    -1006.41469851


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




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8291: real time      1.8334
    TRIAL :  cpu time      1.7092: real time      1.7136
    CORREC:  cpu time      3.0833: real time      3.0909
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1767: real time      7.1944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1511798E-06  (-0.8201126E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1692330 magnetization       0.0311387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.25378203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39667439
  PAW double counting   =     84735.34252998   -92168.77419802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88156370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469836 eV

  energy without entropy =    -1006.41469836  energy(sigma->0) =    -1006.41469836


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




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4165
    SETDIJ:  cpu time      1.8305: real time      1.8348
    TRIAL :  cpu time      1.7786: real time      1.7831
    CORREC:  cpu time      3.0917: real time      3.0993
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2557: real time      7.2738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1678854E-06  (-0.7574378E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1692564 magnetization       0.0311410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.25205521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39655786
  PAW double counting   =     84735.34796170   -92168.78047405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88232952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469819 eV

  energy without entropy =    -1006.41469819  energy(sigma->0) =    -1006.41469819


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




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4227
    SETDIJ:  cpu time      1.8315: real time      1.8358
    TRIAL :  cpu time      1.8072: real time      1.8118
    CORREC:  cpu time      3.3053: real time      3.3134
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.5328: real time      7.5512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1775334E-06  (-0.7201300E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1692797 magnetization       0.0311430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.25044416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39644993
  PAW double counting   =     84735.35299071   -92168.78629077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88304474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469801 eV

  energy without entropy =    -1006.41469801  energy(sigma->0) =    -1006.41469801


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




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4428
    SETDIJ:  cpu time      1.8128: real time      1.8171
    TRIAL :  cpu time      1.8589: real time      1.8636
    CORREC:  cpu time      3.1261: real time      3.1337
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3792: real time      7.3972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1863373E-06  (-0.7090559E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1693035 magnetization       0.0311448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.24893535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39634831
  PAW double counting   =     84735.35781239   -92168.79189821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88366599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469783 eV

  energy without entropy =    -1006.41469783  energy(sigma->0) =    -1006.41469783


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




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4155
    SETDIJ:  cpu time      1.8158: real time      1.8201
    TRIAL :  cpu time      1.7178: real time      1.7221
    CORREC:  cpu time      3.0997: real time      3.1073
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1874: real time      7.2053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1962762E-06  (-0.7213744E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1693287 magnetization       0.0311465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.24743487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39624771
  PAW double counting   =     84735.36255289   -92168.79743140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88427298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469763 eV

  energy without entropy =    -1006.41469763  energy(sigma->0) =    -1006.41469763


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




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4158
    SETDIJ:  cpu time      1.8521: real time      1.8565
    TRIAL :  cpu time      1.7846: real time      1.7891
    CORREC:  cpu time      3.1000: real time      3.1076
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.2915: real time      7.3095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2021843E-06  (-0.7639600E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1693564 magnetization       0.0311481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.24591807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39614566
  PAW double counting   =     84735.36741416   -92168.80313355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88484665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469743 eV

  energy without entropy =    -1006.41469743  energy(sigma->0) =    -1006.41469743


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




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4198
    SETDIJ:  cpu time      1.8374: real time      1.8417
    TRIAL :  cpu time      1.8170: real time      1.8216
    CORREC:  cpu time      3.2293: real time      3.2372
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.4621: real time      7.4807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2020970E-06  (-0.8541662E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1693885 magnetization       0.0311498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.24428562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39603633
  PAW double counting   =     84735.37258865   -92168.80921876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88545885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469723 eV

  energy without entropy =    -1006.41469723  energy(sigma->0) =    -1006.41469723


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




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8305: real time      1.8348
    TRIAL :  cpu time      1.8885: real time      1.8933
    CORREC:  cpu time      3.1695: real time      3.1772
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4824: real time      7.5010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1914013E-06  (-0.1045296E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1694288 magnetization       0.0311517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.24246396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39591385
  PAW double counting   =     84735.37847907   -92168.81616822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88609879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469703 eV

  energy without entropy =    -1006.41469703  energy(sigma->0) =    -1006.41469703


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




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.8458: real time      1.8502
    TRIAL :  cpu time      1.7165: real time      1.7209
    CORREC:  cpu time      3.1225: real time      3.1301
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2480: real time      7.2659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1542503E-06  (-0.1416877E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1694857 magnetization       0.0311538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.24015932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39576032
  PAW double counting   =     84735.38578618   -92168.82478645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88693862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469688 eV

  energy without entropy =    -1006.41469688  energy(sigma->0) =    -1006.41469688


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




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8088: real time      1.8131
    TRIAL :  cpu time      1.9383: real time      1.9432
    CORREC:  cpu time      3.1550: real time      3.1627
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.4565: real time      7.4752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4985486E-07  (-0.1953378E-06)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1695619 magnetization       0.0311566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.23710481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39555364
  PAW double counting   =     84735.39615760   -92168.83704663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88789765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469683 eV

  energy without entropy =    -1006.41469683  energy(sigma->0) =    -1006.41469683


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




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4165
    SETDIJ:  cpu time      1.8131: real time      1.8174
    TRIAL :  cpu time      1.8053: real time      1.8108
    CORREC:  cpu time      3.2481: real time      3.2577
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4281: real time      7.4493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403678E-06  (-0.7848252E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1696015 magnetization       0.0311549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.23207468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39523451
  PAW double counting   =     84735.41026963   -92168.85343803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.89032942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469697 eV

  energy without entropy =    -1006.41469697  energy(sigma->0) =    -1006.41469697


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




--------------------------------------- Iteration     13(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4853
    SETDIJ:  cpu time      1.9489: real time      1.9540
    TRIAL :  cpu time      1.9151: real time      1.9205
    CORREC:  cpu time      3.1738: real time      3.1822
    EDDIAG:  cpu time      0.4782: real time      0.4793
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      8.1384: real time      8.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4217145E-07  (-0.7697109E-07)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1696159 magnetization       0.0311583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1028.93465212
  Ewald energy   TEWEN  =     -5722.45585270
  -Hartree energ DENC   =    -64046.23171098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39517010
  PAW double counting   =     84735.41823461   -92168.86320851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.88882316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41469693 eV

  energy without entropy =    -1006.41469693  energy(sigma->0) =    -1006.41469693


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


  average scaling for gradient   1.1616


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5350       2 -52.8038       3 -52.0570       4 -52.4916       5 -53.3543
       6 -52.1456       7 -52.2878       8 -53.2028       9 -53.4667      10-104.5644
      11-105.3518      12-105.1223      13-105.1172      14-104.7220      15-105.0637
      16-104.4560      17-105.2225      18-105.5487      19-105.7928      20-104.6023
      21-106.0665      22-105.0681      23-104.4712      24 -85.6519      25 -85.5691
      26 -85.1264      27 -85.0849      28 -85.3858      29 -85.4235      30 -85.6471
      31 -84.2911      32 -85.0795      33 -84.9192      34 -84.4168      35 -84.8795
      36 -85.4165      37 -85.0997      38-124.8720      39-125.7574      40-124.0610
      41-125.3096      42-124.2436      43-124.2767      44-125.2136      45-125.5752
      46-125.4232      47-125.0065      48-125.5785      49-125.1964      50-125.2140
      51-125.5599      52-125.3176      53-124.6085      54-124.8840      55-125.8662
      56-122.6107      57-125.7782      58-124.6373      59-126.7837      60-123.6066
      61-123.6204      62-126.5840      63-123.8585      64-125.1243      65-122.3364
      66-123.7773      67-124.6235      68-122.4763      69-126.6732      70-125.8125
      71-125.8039      72-125.2198      73-125.8160      74-124.5658      75-123.8829
      76-125.0069      77-126.2545      78-125.0460      79-125.0735      80-125.5324
      81-125.0485      82-125.0904      83-125.3134      84-123.4925      85-125.9755
      86-123.5542      87-125.8588      88-123.8395      89-124.5280      90-125.6050
      91-126.2607      92-124.6079      93-124.7978      94-125.5128      95-125.3466
      96-125.1261      97-125.4820      98-125.3359      99-125.5030     100-124.5755
     101-124.9597     102-124.9789     103-125.1893     104-124.9956     105-125.6531
     106-125.3973     107-125.0635     108-124.7768     109-125.2628
 
 
 
 E-fermi :   1.2247     XC(G=0):  -6.8381     alpha+bet : -6.3214

 Fermi energy:         1.2246739361

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4154      1.00000
      2    -139.3006      1.00000
      3    -139.1474      1.00000
      4    -138.7393      1.00000
      5    -138.4310      1.00000
      6    -138.2215      1.00000
      7    -138.0793      1.00000
      8    -137.9898      1.00000
      9    -113.8842      1.00000
     10    -106.8904      1.00000
     11    -106.6180      1.00000
     12    -106.3745      1.00000
     13    -106.1759      1.00000
     14    -106.0444      1.00000
     15    -105.9465      1.00000
     16    -105.9405      1.00000
     17    -105.8925      1.00000
     18    -105.8882      1.00000
     19    -105.5457      1.00000
     20    -105.4236      1.00000
     21    -105.3866      1.00000
     22    -105.2944      1.00000
     23    -105.2798      1.00000
     24     -93.6538      1.00000
     25     -93.6383      1.00000
     26     -93.6111      1.00000
     27     -93.5484      1.00000
     28     -93.5331      1.00000
     29     -93.4746      1.00000
     30     -93.4027      1.00000
     31     -93.3666      1.00000
     32     -93.3230      1.00000
     33     -92.9903      1.00000
     34     -92.9646      1.00000
     35     -92.9071      1.00000
     36     -92.6898      1.00000
     37     -92.6511      1.00000
     38     -92.6005      1.00000
     39     -92.4940      1.00000
     40     -92.4273      1.00000
     41     -92.3867      1.00000
     42     -92.3491      1.00000
     43     -92.3018      1.00000
     44     -92.2604      1.00000
     45     -92.2317      1.00000
     46     -92.2046      1.00000
     47     -92.1513      1.00000
     48     -69.8538      1.00000
     49     -69.8042      1.00000
     50     -69.7237      1.00000
     51     -66.6330      1.00000
     52     -66.6204      1.00000
     53     -66.6057      1.00000
     54     -66.3634      1.00000
     55     -66.3422      1.00000
     56     -66.3340      1.00000
     57     -66.1317      1.00000
     58     -66.1087      1.00000
     59     -66.0673      1.00000
     60     -65.9360      1.00000
     61     -65.9015      1.00000
     62     -65.8763      1.00000
     63     -65.8028      1.00000
     64     -65.7843      1.00000
     65     -65.7360      1.00000
     66     -65.7168      1.00000
     67     -65.7041      1.00000
     68     -65.6707      1.00000
     69     -65.6658      1.00000
     70     -65.6557      1.00000
     71     -65.6503      1.00000
     72     -65.6419      1.00000
     73     -65.6338      1.00000
     74     -65.6329      1.00000
     75     -65.6283      1.00000
     76     -65.5835      1.00000
     77     -65.5585      1.00000
     78     -65.3157      1.00000
     79     -65.2875      1.00000
     80     -65.2163      1.00000
     81     -65.2044      1.00000
     82     -65.1593      1.00000
     83     -65.1465      1.00000
     84     -65.1349      1.00000
     85     -65.0923      1.00000
     86     -65.0791      1.00000
     87     -65.0654      1.00000
     88     -65.0621      1.00000
     89     -65.0364      1.00000
     90     -65.0109      1.00000
     91     -64.9510      1.00000
     92     -64.9437      1.00000
     93     -25.4797      1.00000
     94     -25.3793      1.00000
     95     -25.2429      1.00000
     96     -24.5879      1.00000
     97     -24.5396      1.00000
     98     -24.5221      1.00000
     99     -24.4576      1.00000
    100     -24.3806      1.00000
    101     -24.2883      1.00000
    102     -24.2650      1.00000
    103     -24.1996      1.00000
    104     -24.1097      1.00000
    105     -23.7714      1.00000
    106     -23.6339      1.00000
    107     -23.2578      1.00000
    108     -22.9133      1.00000
    109     -22.8762      1.00000
    110     -22.8064      1.00000
    111     -22.7431      1.00000
    112     -22.6558      1.00000
    113     -22.6274      1.00000
    114     -22.4796      1.00000
    115     -22.4365      1.00000
    116     -22.4110      1.00000
    117     -22.3839      1.00000
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    520       9.9065      0.00000
 Fermi energy:         1.2246739361

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4156      1.00000
      2    -139.3009      1.00000
      3    -139.1474      1.00000
      4    -138.7393      1.00000
      5    -138.4310      1.00000
      6    -138.2217      1.00000
      7    -138.0793      1.00000
      8    -137.9900      1.00000
      9    -113.8353      1.00000
     10    -106.8904      1.00000
     11    -106.6180      1.00000
     12    -106.3744      1.00000
     13    -106.1759      1.00000
     14    -106.0444      1.00000
     15    -105.9464      1.00000
     16    -105.9406      1.00000
     17    -105.8925      1.00000
     18    -105.8883      1.00000
     19    -105.5457      1.00000
     20    -105.4236      1.00000
     21    -105.3866      1.00000
     22    -105.2944      1.00000
     23    -105.2798      1.00000
     24     -93.6541      1.00000
     25     -93.6387      1.00000
     26     -93.6114      1.00000
     27     -93.5486      1.00000
     28     -93.5332      1.00000
     29     -93.4747      1.00000
     30     -93.4027      1.00000
     31     -93.3666      1.00000
     32     -93.3230      1.00000
     33     -92.9903      1.00000
     34     -92.9646      1.00000
     35     -92.9071      1.00000
     36     -92.6898      1.00000
     37     -92.6511      1.00000
     38     -92.6004      1.00000
     39     -92.4942      1.00000
     40     -92.4277      1.00000
     41     -92.3871      1.00000
     42     -92.3492      1.00000
     43     -92.3018      1.00000
     44     -92.2604      1.00000
     45     -92.2317      1.00000
     46     -92.2047      1.00000
     47     -92.1512      1.00000
     48     -69.7677      1.00000
     49     -69.7543      1.00000
     50     -69.6707      1.00000
     51     -66.6330      1.00000
     52     -66.6204      1.00000
     53     -66.6057      1.00000
     54     -66.3634      1.00000
     55     -66.3422      1.00000
     56     -66.3340      1.00000
     57     -66.1317      1.00000
     58     -66.1087      1.00000
     59     -66.0673      1.00000
     60     -65.9360      1.00000
     61     -65.9015      1.00000
     62     -65.8763      1.00000
     63     -65.8029      1.00000
     64     -65.7838      1.00000
     65     -65.7359      1.00000
     66     -65.7168      1.00000
     67     -65.7041      1.00000
     68     -65.6708      1.00000
     69     -65.6658      1.00000
     70     -65.6559      1.00000
     71     -65.6503      1.00000
     72     -65.6418      1.00000
     73     -65.6338      1.00000
     74     -65.6329      1.00000
     75     -65.6283      1.00000
     76     -65.5835      1.00000
     77     -65.5588      1.00000
     78     -65.3157      1.00000
     79     -65.2875      1.00000
     80     -65.2163      1.00000
     81     -65.2044      1.00000
     82     -65.1593      1.00000
     83     -65.1465      1.00000
     84     -65.1349      1.00000
     85     -65.0923      1.00000
     86     -65.0792      1.00000
     87     -65.0654      1.00000
     88     -65.0621      1.00000
     89     -65.0365      1.00000
     90     -65.0109      1.00000
     91     -64.9510      1.00000
     92     -64.9437      1.00000
     93     -25.4784      1.00000
     94     -25.3767      1.00000
     95     -25.2429      1.00000
     96     -24.5845      1.00000
     97     -24.5393      1.00000
     98     -24.5204      1.00000
     99     -24.4516      1.00000
    100     -24.3788      1.00000
    101     -24.2881      1.00000
    102     -24.2621      1.00000
    103     -24.1952      1.00000
    104     -24.1092      1.00000
    105     -23.7712      1.00000
    106     -23.6339      1.00000
    107     -23.2561      1.00000
    108     -22.9093      1.00000
    109     -22.8713      1.00000
    110     -22.8047      1.00000
    111     -22.7346      1.00000
    112     -22.6551      1.00000
    113     -22.6234      1.00000
    114     -22.4720      1.00000
    115     -22.4355      1.00000
    116     -22.4089      1.00000
    117     -22.3809      1.00000
    118     -22.3302      1.00000
    119     -22.2699      1.00000
    120     -22.2522      1.00000
    121     -22.1613      1.00000
    122     -22.1503      1.00000
    123     -22.1392      1.00000
    124     -22.1083      1.00000
    125     -22.0905      1.00000
    126     -22.0604      1.00000
    127     -21.9933      1.00000
    128     -21.9562      1.00000
    129     -21.9275      1.00000
    130     -21.9060      1.00000
    131     -21.8900      1.00000
    132     -21.8765      1.00000
    133     -21.8523      1.00000
    134     -21.7865      1.00000
    135     -21.7538      1.00000
    136     -21.7278      1.00000
    137     -21.6831      1.00000
    138     -21.6646      1.00000
    139     -21.6404      1.00000
    140     -21.6310      1.00000
    141     -21.5671      1.00000
    142     -21.5035      1.00000
    143     -21.4484      1.00000
    144     -21.3576      1.00000
    145     -21.3130      1.00000
    146     -21.2716      1.00000
    147     -21.2035      1.00000
    148     -21.1963      1.00000
    149     -21.1579      1.00000
    150     -21.0993      1.00000
    151     -20.7084      1.00000
    152     -20.6785      1.00000
    153     -20.5573      1.00000
    154     -20.4812      1.00000
    155     -20.4329      1.00000
    156     -20.2116      1.00000
    157     -20.1713      1.00000
    158     -20.0998      1.00000
    159     -20.0891      1.00000
    160     -19.8666      1.00000
    161     -19.8047      1.00000
    162     -18.6892      1.00000
    163     -18.5562      1.00000
    164     -18.4007      1.00000
    165     -13.8732      1.00000
    166     -13.5112      1.00000
    167     -13.4058      1.00000
    168     -12.7336      1.00000
    169     -12.5400      1.00000
    170     -12.3805      1.00000
    171     -12.2449      1.00000
    172     -11.7101      1.00000
    173     -11.6103      1.00000
    174     -11.5604      1.00000
    175     -11.5133      1.00000
    176     -11.3053      1.00000
    177     -11.1556      1.00000
    178     -10.9162      1.00000
    179     -10.7772      1.00000
    180     -10.5847      1.00000
    181     -10.4660      1.00000
    182     -10.4260      1.00000
    183     -10.1668      1.00000
    184     -10.1272      1.00000
    185     -10.0623      1.00000
    186     -10.0133      1.00000
    187      -9.9322      1.00000
    188      -9.8633      1.00000
    189      -9.7973      1.00000
    190      -9.7274      1.00000
    191      -9.6676      1.00000
    192      -9.6097      1.00000
    193      -9.5838      1.00000
    194      -9.4873      1.00000
    195      -9.4190      1.00000
    196      -9.3843      1.00000
    197      -9.3136      1.00000
    198      -9.2052      1.00000
    199      -9.1607      1.00000
    200      -9.1406      1.00000
    201      -9.0666      1.00000
    202      -9.0248      1.00000
    203      -8.9990      1.00000
    204      -8.9418      1.00000
    205      -8.8663      1.00000
    206      -8.7764      1.00000
    207      -8.7328      1.00000
    208      -8.6775      1.00000
    209      -8.6500      1.00000
    210      -8.6074      1.00000
    211      -8.5509      1.00000
    212      -8.5449      1.00000
    213      -8.4847      1.00000
    214      -8.4565      1.00000
    215      -8.3866      1.00000
    216      -8.3225      1.00000
    217      -8.2290      1.00000
    218      -8.1801      1.00000
    219      -7.9351      1.00000
    220      -7.8677      1.00000
    221      -7.7260      1.00000
    222      -7.6790      1.00000
    223      -7.6670      1.00000
    224      -7.5080      1.00000
    225      -7.3860      1.00000
    226      -7.3382      1.00000
    227      -7.2388      1.00000
    228      -7.1881      1.00000
    229      -7.0119      1.00000
    230      -6.9047      1.00000
    231      -6.8609      1.00000
    232      -6.8457      1.00000
    233      -6.8016      1.00000
    234      -6.7893      1.00000
    235      -6.6967      1.00000
    236      -6.6651      1.00000
    237      -6.6287      1.00000
    238      -6.5563      1.00000
    239      -6.5505      1.00000
    240      -6.5333      1.00000
    241      -6.5089      1.00000
    242      -6.4334      1.00000
    243      -6.4251      1.00000
    244      -6.3818      1.00000
    245      -6.3580      1.00000
    246      -6.3353      1.00000
    247      -6.3149      1.00000
    248      -6.2890      1.00000
    249      -6.2809      1.00000
    250      -6.2550      1.00000
    251      -6.2478      1.00000
    252      -6.2156      1.00000
    253      -6.1745      1.00000
    254      -6.1595      1.00000
    255      -6.1268      1.00000
    256      -6.0872      1.00000
    257      -6.0682      1.00000
    258      -6.0184      1.00000
    259      -6.0092      1.00000
    260      -5.9688      1.00000
    261      -5.9401      1.00000
    262      -5.9141      1.00000
    263      -5.8242      1.00000
    264      -5.7735      1.00000
    265      -5.7410      1.00000
    266      -5.7097      1.00000
    267      -5.6591      1.00000
    268      -5.6481      1.00000
    269      -5.6198      1.00000
    270      -5.5659      1.00000
    271      -5.5343      1.00000
    272      -5.4778      1.00000
    273      -5.4408      1.00000
    274      -5.3936      1.00000
    275      -5.3776      1.00000
    276      -5.2767      1.00000
    277      -5.2353      1.00000
    278      -5.2183      1.00000
    279      -5.2030      1.00000
    280      -5.1871      1.00000
    281      -5.1431      1.00000
    282      -5.1254      1.00000
    283      -5.1173      1.00000
    284      -5.0956      1.00000
    285      -5.0566      1.00000
    286      -5.0138      1.00000
    287      -4.9980      1.00000
    288      -4.9761      1.00000
    289      -4.9305      1.00000
    290      -4.9117      1.00000
    291      -4.8873      1.00000
    292      -4.8860      1.00000
    293      -4.8486      1.00000
    294      -4.8109      1.00000
    295      -4.7827      1.00000
    296      -4.7653      1.00000
    297      -4.7319      1.00000
    298      -4.7171      1.00000
    299      -4.6639      1.00000
    300      -4.6595      1.00000
    301      -4.6206      1.00000
    302      -4.6020      1.00000
    303      -4.5607      1.00000
    304      -4.5433      1.00000
    305      -4.5223      1.00000
    306      -4.5003      1.00000
    307      -4.4602      1.00000
    308      -4.4516      1.00000
    309      -4.4286      1.00000
    310      -4.3995      1.00000
    311      -4.3928      1.00000
    312      -4.3826      1.00000
    313      -4.3486      1.00000
    314      -4.3271      1.00000
    315      -4.3034      1.00000
    316      -4.2758      1.00000
    317      -4.2327      1.00000
    318      -4.1970      1.00000
    319      -4.1368      1.00000
    320      -4.1199      1.00000
    321      -4.0913      1.00000
    322      -4.0781      1.00000
    323      -4.0585      1.00000
    324      -4.0480      1.00000
    325      -4.0125      1.00000
    326      -4.0026      1.00000
    327      -3.9825      1.00000
    328      -3.9593      1.00000
    329      -3.9181      1.00000
    330      -3.9080      1.00000
    331      -3.8910      1.00000
    332      -3.8833      1.00000
    333      -3.8765      1.00000
    334      -3.8516      1.00000
    335      -3.8231      1.00000
    336      -3.7994      1.00000
    337      -3.7775      1.00000
    338      -3.7449      1.00000
    339      -3.7296      1.00000
    340      -3.7187      1.00000
    341      -3.6751      1.00000
    342      -3.6513      1.00000
    343      -3.6377      1.00000
    344      -3.6118      1.00000
    345      -3.5939      1.00000
    346      -3.5185      1.00000
    347      -3.5087      1.00000
    348      -3.4707      1.00000
    349      -3.4604      1.00000
    350      -3.4057      1.00000
    351      -3.3917      1.00000
    352      -3.3735      1.00000
    353      -3.3384      1.00000
    354      -3.3172      1.00000
    355      -3.3026      1.00000
    356      -3.2353      1.00000
    357      -3.2031      1.00000
    358      -3.1690      1.00000
    359      -3.1417      1.00000
    360      -3.1170      1.00000
    361      -3.0747      1.00000
    362      -3.0494      1.00000
    363      -3.0170      1.00000
    364      -2.9713      1.00000
    365      -2.9679      1.00000
    366      -2.9572      1.00000
    367      -2.9185      1.00000
    368      -2.8288      1.00000
    369      -2.8144      1.00000
    370      -2.7686      1.00000
    371      -2.7206      1.00000
    372      -2.6563      1.00000
    373      -2.5422      1.00000
    374      -2.4425      1.00000
    375      -2.3561      1.00000
    376      -2.2636      1.00000
    377      -2.1697      1.00000
    378      -2.0917      1.00000
    379      -2.0308      1.00000
    380      -1.8854      1.00000
    381      -0.3915      1.00000
    382      -0.3402      1.00000
    383      -0.2771      1.00000
    384      -0.1971      1.00000
    385      -0.0059      1.00000
    386       2.2492      0.00000
    387       3.7456      0.00000
    388       4.3801      0.00000
    389       4.7218      0.00000
    390       4.8202      0.00000
    391       5.0101      0.00000
    392       5.0325      0.00000
    393       5.0508      0.00000
    394       5.1533      0.00000
    395       5.3918      0.00000
    396       5.5674      0.00000
    397       5.6425      0.00000
    398       5.7483      0.00000
    399       5.8745      0.00000
    400       5.8949      0.00000
    401       5.9411      0.00000
    402       5.9898      0.00000
    403       6.0086      0.00000
    404       6.0180      0.00000
    405       6.0335      0.00000
    406       6.0970      0.00000
    407       6.2211      0.00000
    408       6.2794      0.00000
    409       6.3743      0.00000
    410       6.4053      0.00000
    411       6.5132      0.00000
    412       6.6198      0.00000
    413       6.6892      0.00000
    414       6.7144      0.00000
    415       6.7655      0.00000
    416       6.8070      0.00000
    417       6.8374      0.00000
    418       6.8527      0.00000
    419       6.8920      0.00000
    420       6.9165      0.00000
    421       6.9508      0.00000
    422       7.0032      0.00000
    423       7.0103      0.00000
    424       7.0279      0.00000
    425       7.0857      0.00000
    426       7.1170      0.00000
    427       7.1210      0.00000
    428       7.1630      0.00000
    429       7.2028      0.00000
    430       7.2116      0.00000
    431       7.2512      0.00000
    432       7.2884      0.00000
    433       7.2940      0.00000
    434       7.3384      0.00000
    435       7.3552      0.00000
    436       7.3732      0.00000
    437       7.3897      0.00000
    438       7.4245      0.00000
    439       7.4449      0.00000
    440       7.4815      0.00000
    441       7.5072      0.00000
    442       7.5557      0.00000
    443       7.5638      0.00000
    444       7.6179      0.00000
    445       7.6243      0.00000
    446       7.6654      0.00000
    447       7.6928      0.00000
    448       7.7256      0.00000
    449       7.7472      0.00000
    450       7.7557      0.00000
    451       7.7877      0.00000
    452       7.8217      0.00000
    453       7.8543      0.00000
    454       7.8951      0.00000
    455       7.9033      0.00000
    456       7.9335      0.00000
    457       7.9587      0.00000
    458       7.9882      0.00000
    459       8.0067      0.00000
    460       8.0263      0.00000
    461       8.0641      0.00000
    462       8.0992      0.00000
    463       8.1208      0.00000
    464       8.1362      0.00000
    465       8.1743      0.00000
    466       8.1920      0.00000
    467       8.2105      0.00000
    468       8.2241      0.00000
    469       8.2838      0.00000
    470       8.3238      0.00000
    471       8.3336      0.00000
    472       8.3854      0.00000
    473       8.3910      0.00000
    474       8.4054      0.00000
    475       8.4601      0.00000
    476       8.4683      0.00000
    477       8.5159      0.00000
    478       8.5239      0.00000
    479       8.5540      0.00000
    480       8.5728      0.00000
    481       8.6363      0.00000
    482       8.6854      0.00000
    483       8.7189      0.00000
    484       8.7442      0.00000
    485       8.7549      0.00000
    486       8.7881      0.00000
    487       8.8093      0.00000
    488       8.8296      0.00000
    489       8.9145      0.00000
    490       8.9268      0.00000
    491       8.9808      0.00000
    492       8.9884      0.00000
    493       9.0303      0.00000
    494       9.0521      0.00000
    495       9.1206      0.00000
    496       9.1311      0.00000
    497       9.1565      0.00000
    498       9.1870      0.00000
    499       9.2039      0.00000
    500       9.2284      0.00000
    501       9.2809      0.00000
    502       9.2995      0.00000
    503       9.3558      0.00000
    504       9.3624      0.00000
    505       9.3701      0.00000
    506       9.4082      0.00000
    507       9.4509      0.00000
    508       9.4647      0.00000
    509       9.4765      0.00000
    510       9.5339      0.00000
    511       9.5970      0.00000
    512       9.6165      0.00000
    513       9.6468      0.00000
    514       9.6892      0.00000
    515       9.7047      0.00000
    516       9.7880      0.00000
    517       9.8154      0.00000
    518       9.8317      0.00000
    519       9.8702      0.00000
    520       9.9110      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
-79.957  16.039 -16.294  -0.003   0.032  -0.001  -0.003   0.030
 16.039   3.726  -6.571  -0.002  -0.010   0.005  -0.003  -0.011
-16.294  -6.571  15.438   0.002   0.012  -0.005   0.001   0.002
 -0.003  -0.002   0.002 -73.237   0.033  -0.030 -63.853   0.028
  0.032  -0.010   0.012   0.033 -73.145  -0.010   0.028 -63.774
 -0.001   0.005  -0.005  -0.030  -0.010 -73.170  -0.026  -0.009
 -0.003  -0.003   0.001 -63.853   0.028  -0.026 -55.726   0.024
  0.030  -0.011   0.002   0.028 -63.774  -0.009   0.024 -55.658
 -0.002   0.005  -0.002  -0.026  -0.009 -63.796  -0.022  -0.008
  0.009   0.007  -0.012   8.605   0.016  -0.011   5.033   0.011
  0.048   0.012  -0.052   0.016   8.636  -0.000   0.011   5.058
 -0.021  -0.011   0.028  -0.011  -0.000   8.630  -0.005   0.005
 -0.034   0.003  -0.027  -0.007   0.000  -0.004  -0.005   0.002
  0.037  -0.006   0.024   0.036   0.001   0.000   0.030  -0.000
  0.036  -0.004  -0.002   0.000   0.042   0.003   0.000   0.036
 -0.014  -0.001  -0.025   0.000  -0.007   0.035   0.002  -0.005
  0.037  -0.004   0.018  -0.004  -0.001  -0.006  -0.005  -0.002
  0.015  -0.009   0.046   0.010   0.007  -0.013   0.010   0.005
 -0.023   0.009  -0.032  -0.033  -0.006   0.007  -0.031  -0.005
 -0.034   0.003   0.010   0.000  -0.031  -0.005   0.001  -0.031
 -0.006  -0.007   0.050   0.007   0.012  -0.042   0.005   0.011
 -0.024   0.007  -0.028  -0.007  -0.005   0.011  -0.003  -0.003
 -0.002   0.020  -0.013  -0.015  -0.013   0.028  -0.014  -0.013
  0.014  -0.014   0.011   0.031   0.011  -0.013   0.029   0.011
  0.025   0.001   0.005  -0.002   0.024   0.009  -0.002   0.021
  0.018   0.022  -0.013  -0.013  -0.018   0.047  -0.013  -0.018
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.009
 -0.009  -0.002   0.024   0.003  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.001  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.002
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.002   0.002  -0.004   0.001   0.001  -0.002
 -0.004  -0.001   0.013  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.008  -0.009  -0.001  -0.002   0.001   0.004   0.001   0.003
  0.001   0.002  -0.000  -0.017  -0.017  -0.010  -0.015  -0.016
 -0.006  -0.008  -0.002   0.005  -0.031   0.002   0.005  -0.027
  0.001   0.000  -0.001  -0.010   0.009  -0.007  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.011   0.004   0.020  -0.011
 -0.002  -0.001   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.016 -16.305  -0.011   0.022   0.011  -0.010   0.018
 16.016   3.750  -6.495   0.002  -0.005  -0.002   0.002  -0.004
-16.305  -6.495  15.869  -0.018  -0.021   0.028  -0.010  -0.012
 -0.011   0.002  -0.018 -73.174   0.008  -0.006 -63.807   0.011
  0.022  -0.005  -0.021   0.008 -73.110   0.007   0.011 -63.749
  0.011  -0.002   0.028  -0.006   0.007 -73.153  -0.011  -0.001
 -0.010   0.002  -0.010 -63.807   0.011  -0.011 -55.688   0.013
  0.018  -0.004  -0.012   0.011 -63.749  -0.001   0.013 -55.637
  0.011  -0.003   0.015  -0.011  -0.001 -63.782  -0.014  -0.006
 -0.014  -0.002   0.025   8.621  -0.040   0.053   5.060  -0.045
  0.011   0.000   0.030  -0.040   8.620   0.066  -0.045   5.053
  0.018   0.003  -0.040   0.053   0.066   8.563   0.060   0.073
 -0.010  -0.029   0.034  -0.004   0.009  -0.015  -0.006   0.008
  0.011   0.022  -0.028   0.034  -0.005   0.009   0.031  -0.003
  0.033  -0.006   0.005  -0.001   0.044   0.002  -0.001   0.040
  0.002  -0.035   0.040   0.009  -0.001   0.022   0.008  -0.003
  0.013   0.016  -0.020  -0.012  -0.006  -0.001  -0.012  -0.005
 -0.038   0.014   0.067  -0.001  -0.005   0.007  -0.002  -0.004
  0.025  -0.011  -0.047  -0.024   0.006  -0.005  -0.021   0.006
 -0.035   0.005   0.017  -0.000  -0.028  -0.001  -0.001  -0.024
 -0.054   0.017   0.077  -0.005  -0.004  -0.018  -0.004  -0.004
  0.016  -0.007  -0.036   0.000   0.003  -0.002  -0.001   0.002
  0.080   0.039  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.059  -0.029   0.012  -0.008  -0.019   0.004  -0.010  -0.018
  0.030   0.003   0.002   0.008  -0.008  -0.012   0.008  -0.011
  0.100   0.044  -0.019   0.004   0.028  -0.011   0.003   0.028
 -0.043  -0.022   0.010   0.019  -0.001   0.024   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.023   0.023  -0.015  -0.017
 -0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.020   0.002   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.020  -0.005   0.010
  0.001   0.000  -0.001   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.030  -0.019   0.044  -0.033  -0.019
 -0.007   0.001  -0.006   0.033   0.044  -0.049   0.039   0.048
  0.001  -0.001  -0.000  -0.024  -0.025   0.004  -0.022  -0.029
 -0.006  -0.001  -0.006   0.022  -0.002  -0.030   0.025   0.000
  0.001   0.003   0.001   0.004   0.024  -0.020   0.002   0.031
  0.006   0.001   0.004   0.002  -0.025   0.028   0.006  -0.027
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.000   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.198  -0.001  -0.009  -0.186   0.053   0.009   0.199  -0.056  -0.001  -0.006   0.003   0.147  -0.109   0.001   0.166
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.009   0.001   2.236   0.168  -0.228  -0.270  -0.179   0.244   0.009   0.005  -0.006  -0.002  -0.017   0.002   0.051
  0.000  -0.186   0.002   0.168   2.289  -0.273  -0.179  -0.325   0.292   0.005   0.010  -0.007   0.045  -0.020   0.026   0.017
  0.001   0.053  -0.002  -0.228  -0.273   2.514   0.244   0.292  -0.568  -0.006  -0.007   0.016  -0.112   0.047  -0.028  -0.097
  0.000   0.009  -0.001  -0.270  -0.179   0.244   0.312   0.192  -0.260  -0.008  -0.005   0.007   0.002   0.018  -0.002  -0.056
 -0.001   0.199  -0.002  -0.179  -0.325   0.292   0.192   0.367  -0.311  -0.005  -0.010   0.008  -0.049   0.022  -0.029  -0.019
 -0.001  -0.056   0.002   0.244   0.292  -0.568  -0.260  -0.311   0.629   0.007   0.008  -0.016   0.122  -0.051   0.030   0.105
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.005   0.010  -0.007  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.007   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.147  -0.000  -0.002   0.045  -0.112   0.002  -0.049   0.122  -0.000   0.002  -0.004   1.975   0.019   0.002  -0.023
 -0.000  -0.109   0.000  -0.017  -0.020   0.047   0.018   0.022  -0.051   0.000  -0.000   0.002   0.019   1.989  -0.001   0.023
 -0.000   0.001  -0.000   0.002   0.026  -0.028  -0.002  -0.029   0.030  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.166  -0.000   0.051   0.017  -0.097  -0.056  -0.019   0.105   0.002   0.000  -0.003  -0.023   0.023  -0.003   1.970
 -0.000  -0.089   0.000  -0.102  -0.027   0.028   0.111   0.029  -0.030  -0.004  -0.001   0.000   0.013  -0.014  -0.004   0.020
  0.000  -0.011  -0.000  -0.019  -0.016   0.030   0.021   0.018  -0.033  -0.001  -0.000   0.001  -0.005  -0.000  -0.003  -0.001
 -0.000   0.005   0.000   0.013   0.014  -0.016  -0.015  -0.016   0.017   0.000   0.000  -0.000   0.000  -0.008   0.000  -0.001
  0.000  -0.009  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.003   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.015  -0.021   0.033   0.017   0.023  -0.035  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.009  -0.016  -0.006  -0.010   0.018   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.004  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.002  -0.000  -0.009  -0.009   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.012   0.014  -0.017  -0.009  -0.011   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.000
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.013  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000  -0.000   0.000  -0.001   0.007   0.002   0.000  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.003  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -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  -0.001
  0.001   0.768  -0.001  -0.165  -0.338   0.301   0.180   0.369  -0.328  -0.005  -0.010   0.009  -0.131   0.109  -0.014  -0.146
 -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
 -0.000  -0.165   0.000   0.046   0.062  -0.062  -0.050  -0.071   0.071   0.001   0.002  -0.002   0.054  -0.061   0.014   0.025
 -0.000  -0.338   0.001   0.062   0.138  -0.115  -0.071  -0.152   0.129   0.002   0.004  -0.003   0.035  -0.048  -0.044   0.070
  0.001   0.301  -0.001  -0.062  -0.115   0.129   0.071   0.129  -0.145  -0.002  -0.003   0.004  -0.065   0.031  -0.030  -0.092
  0.000   0.180  -0.001  -0.050  -0.071   0.071   0.054   0.081  -0.082  -0.001  -0.002   0.002  -0.059   0.066  -0.015  -0.027
  0.000   0.369  -0.001  -0.071  -0.152   0.129   0.081   0.167  -0.145  -0.002  -0.005   0.004  -0.038   0.052   0.048  -0.076
 -0.000  -0.328   0.001   0.071   0.129  -0.145  -0.082  -0.145   0.163   0.002   0.004  -0.005   0.071  -0.033   0.033   0.100
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.004   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.131   0.001   0.054   0.035  -0.065  -0.059  -0.038   0.071   0.002   0.001  -0.002   0.015  -0.016   0.000   0.021
  0.000   0.109  -0.001  -0.061  -0.048   0.031   0.066   0.052  -0.033  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.018
 -0.000  -0.014   0.000   0.014  -0.044  -0.030  -0.015   0.048   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.007   0.000
 -0.001  -0.146   0.001   0.025   0.070  -0.092  -0.027  -0.076   0.100   0.001   0.003  -0.003   0.021  -0.018   0.000   0.018
  0.000   0.077  -0.001  -0.003  -0.022   0.062   0.003   0.024  -0.067   0.000  -0.001   0.002  -0.010   0.009   0.000  -0.012
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.003  -0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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   0.001   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   0.000   0.000
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.001  -0.001  -0.002
 -0.001  -0.006   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.004
 -0.000  -0.001   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   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      0.2427: real time      0.2433
    STRESS:  cpu time      2.5083: real time      2.5149
    FORCOR:  cpu time      0.3798: real time      0.3809
    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  1028.93465  1028.93465  1028.93465
  Ewald    1620.20653  1821.44554 -9164.45658  -196.06350  -792.54711 -1777.49564
  Hartree 24392.41152 24572.85347 15080.96211  -188.09327  -764.45982 -1639.43874
  E(xc)   -4579.28148 -4579.85464 -4579.60345     0.44650     0.01462     0.27013
  Local  -41440.62986-41813.98107-21333.22064   372.02608  1559.61827  3412.52539
  n-local   431.15831   436.78312   423.21357    -3.26957    -0.81702    -3.24739
  augment  3756.84872  3755.17138  3755.83055     2.65683    -0.57767     1.43373
  Kinetic 14790.80296 14778.49698 14788.42831    12.40587    -1.09033     5.98257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45135    -0.15057     0.08853     0.10894     0.14094     0.03004
  in kB       0.32505    -0.10844     0.06375     0.07846     0.10151     0.02164
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.67
      direct lattice vectors                 reciprocal lattice vectors
    13.868759507  0.045383616  0.074416926     0.071972628  0.041303271 -0.000612321
    -6.896447542 12.017340256  0.000004783    -0.000270131  0.083058068 -0.000310362
     0.084624634  0.050061669 13.323681052    -0.000401990 -0.000230721  0.075057754

  length of vectors
    13.869033413 13.855592933 13.324043841     0.082984302  0.083059087  0.075059185


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.204E+03 -.198E+03 0.240E+03   -.208E+03 0.200E+03 -.232E+03   0.376E+01 -.184E+01 -.846E+01
   0.184E+02 -.177E+03 -.321E+03   -.797E+01 0.178E+03 0.320E+03   -.105E+02 -.961E+00 0.583E+00
   -.358E+02 -.341E+03 -.358E+03   0.406E+02 0.349E+03 0.360E+03   -.473E+01 -.822E+01 -.194E+01
   -.244E+03 0.235E+02 -.314E+03   0.238E+03 -.324E+02 0.316E+03   0.603E+01 0.892E+01 -.233E+01
   -.374E+03 0.119E+03 -.432E+03   0.362E+03 -.120E+03 0.431E+03   0.113E+02 0.622E+00 0.146E+01
   0.273E+03 -.165E+02 0.235E+03   -.282E+03 0.170E+02 -.238E+03   0.901E+01 -.409E+00 0.280E+01
   0.352E+03 -.284E+03 0.359E+03   -.361E+03 0.284E+03 -.360E+03   0.909E+01 -.407E+00 0.103E+01
   0.194E+03 0.242E+03 0.264E+03   -.187E+03 -.232E+03 -.261E+03   -.631E+01 -.965E+01 -.338E+01
   -.118E+03 0.558E+03 0.381E+03   0.121E+03 -.552E+03 -.379E+03   -.270E+01 -.586E+01 -.225E+01
   -.180E+03 -.195E+03 -.150E+03   0.174E+03 0.203E+03 0.152E+03   0.593E+01 -.806E+01 -.135E+01
   0.253E+03 0.722E+02 -.238E+03   -.249E+03 -.723E+02 0.241E+03   -.376E+01 0.133E+00 -.257E+01
   -.899E+02 -.289E+03 0.183E+03   0.944E+02 0.285E+03 -.186E+03   -.452E+01 0.393E+01 0.349E+01
   0.360E+03 0.346E+02 -.315E+03   -.358E+03 -.404E+02 0.318E+03   -.116E+01 0.576E+01 -.297E+01
   0.681E+02 -.170E+03 0.202E+03   -.797E+02 0.171E+03 -.206E+03   0.116E+02 -.831E+00 0.407E+01
   -.450E+03 -.272E+03 0.323E+03   0.462E+03 0.270E+03 -.329E+03   -.115E+02 0.207E+01 0.658E+01
   0.143E+03 -.123E+03 0.237E+03   -.154E+03 0.127E+03 -.241E+03   0.105E+02 -.434E+01 0.443E+01
   0.411E+03 -.527E+02 0.342E+03   -.412E+03 0.576E+02 -.344E+03   0.618E+00 -.495E+01 0.207E+01
   0.191E+03 -.834E+02 -.967E+02   -.195E+03 0.779E+02 0.101E+03   0.380E+01 0.552E+01 -.391E+01
   -.958E+02 0.220E+03 -.138E+03   0.952E+02 -.217E+03 0.138E+03   0.669E+00 -.343E+01 -.612E-01
   0.210E+00 -.191E+03 -.256E+03   0.197E+01 0.200E+03 0.262E+03   -.220E+01 -.993E+01 -.584E+01
   0.107E+03 0.182E+03 0.183E+03   -.106E+03 -.182E+03 -.183E+03   -.112E+01 0.328E+00 0.359E+00
   -.223E+03 0.272E+02 0.134E+03   0.222E+03 -.225E+02 -.135E+03   0.102E+01 -.472E+01 0.820E+00
   -.276E+02 -.301E+03 -.334E+03   0.284E+02 0.312E+03 0.340E+03   -.780E+00 -.107E+02 -.572E+01
   -.104E+02 0.124E+03 0.845E+02   0.941E+01 -.118E+03 -.810E+02   0.103E+01 -.652E+01 -.370E+01
   -.100E+03 -.862E+01 -.752E+02   0.988E+02 0.120E+02 0.720E+02   0.169E+01 -.355E+01 0.333E+01
   -.164E+02 -.726E+02 0.736E+02   0.149E+02 0.741E+02 -.722E+02   0.149E+01 -.155E+01 -.141E+01
   0.625E+02 0.220E+03 0.115E+03   -.664E+02 -.219E+03 -.113E+03   0.394E+01 -.880E+00 -.149E+01
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 -----------------------------------------------------------------------------------------------
   -.589E+01 0.168E+02 0.793E+01   0.398E-12 0.909E-12 0.131E-11   0.582E+01 -.169E+02 -.760E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19345      3.86119      3.57032         0.046680     -0.064235      0.087783
     -1.50176     10.52698     10.47715        -0.000018     -0.009054      0.008724
      5.39020      6.67665      6.08948         0.059885     -0.014175      0.001903
      1.76144      5.49400     10.40183         0.023197      0.001380      0.007554
      8.54737      1.56734      6.10726        -0.015073     -0.021715      0.023679
     -1.41815     10.74901      7.30795        -0.014882      0.036077      0.013027
      5.39043      6.66004      2.90085        -0.002357      0.012087     -0.008571
      1.54884      5.49853      7.28664         0.012548      0.023268      0.016581
      8.49334      1.41247      2.99492        -0.015495      0.003619      0.010295
     -1.41647      2.69340      1.56491         0.077689      0.018884     -0.060867
     -1.41595      5.43043     10.49256         0.019429      0.033848      0.000623
      3.00500      8.22948      7.17630         0.005698      0.004438      0.005160
      5.40958      1.55856      6.23179         0.001858     -0.017473      0.015508
     10.86539      0.21807     11.76948        -0.017887     -0.015974      0.014868
     10.02619      4.19724      2.79805        -0.017610      0.034490     -0.003958
     -2.89599      8.12381      7.14788        -0.012288      0.009332      0.003254
      4.07358      3.94604      2.80661        -0.011534      0.010152      0.000514
      5.28860      9.42263      1.65743         0.009523      0.023267      0.007770
     -3.67410     11.94989      1.52649         0.008783     -0.000011     -0.010819
      1.49241     10.83288     10.65506        -0.017645      0.001035     -0.004237
      8.51750      9.32000     11.83326        -0.012849     -0.008643      0.006021
      1.72158      2.77811     11.73497        -0.004442     -0.049996      0.037920
      8.42539      6.73244      6.24286         0.023908     -0.014373      0.038595
     -1.50155      5.34623      7.31287        -0.009853      0.046841     -0.006244
      8.46979      9.34568      1.60789        -0.019037     -0.027027      0.028153
     -3.76787     12.03159     11.70782         0.004299     -0.021535     -0.022275
      5.47052      1.20093      3.00312        -0.075258     -0.018207     -0.038272
      5.39319      9.47196     11.77490        -0.018156      0.008658     -0.089360
      3.13149      8.19454     10.42086         0.025702      0.016226      0.017008
     10.12784      4.12699      6.04358        -0.029474      0.043183      0.005762
     -1.28228      2.65541     11.67482        -0.033495      0.011265     -0.048396
      1.58582     10.92048      7.38596         0.034202     -0.034514     -0.013161
     -3.01341      7.97697     10.39651         0.010878      0.014507     -0.021192
      1.60898      2.57047      1.65105         0.017901      0.022171      0.028006
     10.86366      0.14645      1.70042         0.029857     -0.001798      0.011409
      8.39340      6.76621      2.97550        -0.070987      0.028523      0.041589
      3.79904      4.11780      6.03225         0.000619      0.007588      0.022360
     11.68011      1.27448      2.30079        -0.011725     -0.045203     -0.005104
     -2.23908      9.16809     11.05608        -0.011065     -0.012874      0.005389
      0.23284      5.86325     10.67166        -0.006607      0.003644      0.014631
     -1.91904      6.65575      6.71343        -0.000550     -0.001276      0.002772
      1.82828      6.98791      6.83272        -0.005313     -0.003592     -0.026702
      7.07802      1.96781      6.50880         0.040278      0.006390      0.022773
      4.92569     10.80456     11.25281        -0.012599      0.023668      0.011848
      7.02895      9.70017      1.90811         0.005802     -0.004463      0.014252
     -4.81625     10.92520     11.56073        -0.021487      0.013500     -0.015595
      8.79024      2.93371      2.56190         0.007294     -0.017798     -0.019502
      4.55201      5.32094      6.62178        -0.013588     -0.009435     -0.001177
      5.00497      2.50456      2.35381         0.014105      0.010743      0.017180
      2.26150      9.24729     11.04725        -0.013003      0.053624      0.010027
      0.17495     10.85582      6.77035        -0.007299     -0.009854     -0.006790
      9.27616      5.19095      6.66538         0.028461     -0.041095     -0.006088
      0.11915      2.59114     11.05721         0.001543      0.008678     -0.004732
      2.18344      1.20274      2.06029        -0.015587      0.020309      0.024401
      6.99323      6.72568      2.34946        -0.008509      0.037124     -0.036279
     11.49488      4.06207      2.01970         0.008411     -0.014423     -0.033039
     -2.56903     11.73906     10.77767         0.009306      0.002638      0.026515
     -1.91455      4.01043     11.34753         0.011142     -0.010897      0.028112
     -2.26188      4.16108      6.56746         0.008241     -0.020942      0.010589
      4.51627      7.94801      6.45450        -0.020029     -0.011664      0.007012
      4.85269      0.16385      7.04881        -0.002478     -0.007989      0.003935
      4.60116      8.31142     11.02339        -0.002668      0.014688      0.015177
      4.74386      8.04189      2.47056         0.021936      0.010141     -0.017958
     -2.16846     12.03403      2.39497        -0.023374     -0.010090     -0.011717
     -4.49478      7.97000      6.67182         0.019217      0.006022      0.003621
      2.36864      4.26083     11.18886        -0.031945     -0.020905      0.019684
      2.45963      3.69160      2.22719        -0.015786     -0.018271     -0.053665
      9.28261      0.10243     11.24715        -0.013428     -0.014761     -0.007330
      8.97340      8.19788      2.57509        -0.035293     -0.031698     -0.012488
      9.09204      0.27981      6.98451         0.007035      0.032236      0.005110
      2.30282      4.33162      6.40092        -0.015623     -0.002834     -0.000910
     -4.48597      8.16556     10.75305        -0.010486      0.018343     -0.011518
      9.37484      0.32689      2.14905        -0.030193      0.015057     -0.007427
      0.20474      2.68799      2.21228        -0.024899      0.023169     -0.015540
     -0.13387     10.73386     11.21564         0.007703      0.010867      0.008509
     -2.49512      6.70027     11.02590         0.017456     -0.016339     -0.000135
     -0.02362      5.04811      7.00531         0.008690     -0.010290      0.001113
      2.43572      9.83759      6.75761        -0.019364      0.019002      0.010140
      4.30112      2.84971      6.67898         0.018588     -0.014354      0.011108
      6.83760      9.20295     11.41361         0.019748     -0.009212     -0.013366
      4.43015     10.82091      2.24121         0.015713     -0.018042     -0.027000
      2.58916      1.34015     11.24165        -0.017096      0.013372     -0.014491
      9.28127      5.73881      2.32961         0.064886     -0.010025     -0.045717
      6.81079      6.61213      6.77657        -0.026024      0.001992      0.031505
      6.96404      0.96183      2.62013         0.011376      0.012995      0.012523
     -2.06191      9.50728      6.57540         0.003391     -0.013196     -0.004875
      2.70571      6.79229     10.85544         0.005496     -0.000537      0.035819
      4.74386      5.39088      2.20031         0.006097      0.001044     -0.014362
     11.72894      1.59703     11.14831         0.004630     -0.028320      0.011236
     -4.46286     10.43413      1.85138        -0.013848      0.006942      0.008627
      9.66919      2.72400      6.49508        -0.017702     -0.026624      0.009803
     -1.17275      2.46686     13.17714         0.003206     -0.014246      0.008775
     -1.33826     10.43786      8.89739         0.005458     -0.010251     -0.011845
     -1.78629      5.17171      8.77809         0.011613      0.001891     -0.001467
      3.25149      8.29090      8.93035        -0.013810      0.003695     -0.013236
      5.29101      1.22605      4.50006         0.042486      0.007649     -0.025674
      5.13811      9.29283     13.25313        -0.013914     -0.007311      0.014949
     -3.25741     12.07252     13.14341        -0.019490      0.054263     -0.030616
     10.27147      4.21264      4.55716         0.016408      0.000816     -0.012949
      5.48944      6.50688      4.48934        -0.019431     -0.002121      0.001575
     -2.77958      8.00349      8.91355         0.017026     -0.011806      0.046758
      1.97037      5.25460      8.80775        -0.016811      0.017429      0.010496
      3.88842      4.04301      4.53661        -0.007211      0.000955     -0.011117
     10.90538      0.14896      0.19358         0.023509     -0.008623      0.027493
      8.63694      8.82338      0.19087         0.001306     -0.005074     -0.032048
      8.77709      1.16146      4.56133        -0.001143     -0.023728     -0.026192
      1.52875     10.81396      8.88159         0.008176      0.007902     -0.026582
      1.61010      2.66681      0.13505        -0.001640     -0.035015      0.021422
      8.39748      6.71613      4.46342         0.030969      0.022280     -0.036363
 -----------------------------------------------------------------------------------
    total drift:                               -0.068947     -0.008356      0.332755


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41469693 eV

  energy  without entropy=    -1006.41469693  energy(sigma->0) =    -1006.41469693
 
 d Force = 0.1025241E-03[ 0.469E-06, 0.205E-03]  d Energy = 0.9195889E-04 0.106E-04
 d Force =-0.4943944E+00[-0.495E+00,-0.494E+00]  d Ewald  =-0.1066852E+01 0.572E+00


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


    POTLOK:  cpu time      2.2035: real time      2.2127


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


 stress matrix after NEB project (eV)
      0.45135      0.10866      0.03004
      0.10894     -0.15057      0.14218
      0.03067      0.14094      0.08853
  FORCES: max atom, RMS     0.118368    0.039157
  FORCE total and by dimension    0.408809    0.089360
  Stress total and by dimension    0.547559    0.451347


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


    WAVPRE:  cpu time      0.0181: real time      0.0184
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0019: real time      0.0019

 real space projection operators:
  total allocation   :      43029.48 KBytes
  max/ min on nodes  :       1484.11        916.57

    ORTHCH:  cpu time      0.1591: real time      0.1594
    POTLOK:  cpu time      2.2620: real time      2.2678
    EDDIAG:  cpu time      0.5063: real time      0.5078
     LOOP+:  cpu time    300.4189: real time    301.2173


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.5971: real time      2.6039
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6045: real time      2.6113

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) : 0.9665110E-02  (-0.3456966E+00)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1696159 magnetization       0.0311583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64046.32609441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57758722
  PAW double counting   =     84735.42122599   -92168.86567711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.08902569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.40503186 eV

  energy without entropy =    -1006.40503186  energy(sigma->0) =    -1006.40503186


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




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


    TRIAL :  cpu time      2.8750: real time      2.8829
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8759: real time      2.8842

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.9901118E-02  (-0.9901115E-02)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1696159 magnetization       0.0311583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64046.32609441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57758722
  PAW double counting   =     84735.42122599   -92168.86567711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.09892681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41493298 eV

  energy without entropy =    -1006.41493298  energy(sigma->0) =    -1006.41493298


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




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


    TRIAL :  cpu time      3.1837: real time      3.1923
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1847: real time      3.1936

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.5909394E-03  (-0.5909398E-03)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1696159 magnetization       0.0311583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64046.32609441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57758722
  PAW double counting   =     84735.42122599   -92168.86567711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.09951775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41552392 eV

  energy without entropy =    -1006.41552392  energy(sigma->0) =    -1006.41552392


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




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


    TRIAL :  cpu time      3.3800: real time      3.3893
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3812: real time      3.3908

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.3152656E-04  (-0.3152557E-04)
 number of electron     771.0000157 magnetization       1.0000000
 augmentation part      164.1696159 magnetization       0.0311583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64046.32609441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57758722
  PAW double counting   =     84735.42122599   -92168.86567711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.09954927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41555544 eV

  energy without entropy =    -1006.41555544  energy(sigma->0) =    -1006.41555544


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




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


    TRIAL :  cpu time      3.6460: real time      3.6556
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1676: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      3.8147: real time      3.8253

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.4946356E-05  (-0.4947027E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1720063 magnetization       0.0326192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64046.32609441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57758722
  PAW double counting   =     84735.42122599   -92168.86567711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21617.09955422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41556039 eV

  energy without entropy =    -1006.41556039  energy(sigma->0) =    -1006.41556039


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5055: real time      0.5068
    SETDIJ:  cpu time      1.7662: real time      1.7708
    TRIAL :  cpu time      1.7861: real time      1.7913
    CORREC:  cpu time      3.0828: real time      3.0910
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.2813: real time      7.3011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1677907E-03  (-0.2159042E-03)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1755670 magnetization       0.0327467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64038.88141103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.17831268
  PAW double counting   =     84743.76316078   -92177.47160619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.88080098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41539260 eV

  energy without entropy =    -1006.41539260  energy(sigma->0) =    -1006.41539260


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4160
    SETDIJ:  cpu time      1.8099: real time      1.8146
    TRIAL :  cpu time      1.7270: real time      1.7320
    CORREC:  cpu time     12.4554: real time     12.4890
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time     16.5540: real time     16.5990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2103720E-03  (-0.1140366E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1778043 magnetization       0.0336637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64039.66679929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.21220603
  PAW double counting   =     84744.32797824   -92178.36487866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.80106144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41560297 eV

  energy without entropy =    -1006.41560297  energy(sigma->0) =    -1006.41560297


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.8267: real time      1.8314
    TRIAL :  cpu time      1.9046: real time      1.9101
    CORREC:  cpu time      3.1512: real time      3.1596
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.5156: real time      7.5359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4215076E-03  (-0.4062114E-03)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1793621 magnetization       0.0329535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.92188228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42503744
  PAW double counting   =     84738.85775045   -92172.52244143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.13144082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41602448 eV

  energy without entropy =    -1006.41602448  energy(sigma->0) =    -1006.41602448


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4279: real time      0.4289
    SETDIJ:  cpu time      1.8370: real time      1.8418
    TRIAL :  cpu time      1.7062: real time      1.7112
    CORREC:  cpu time      3.0689: real time      3.0772
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1788: real time      7.1984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4038985E-03  (-0.8884718E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1811091 magnetization       0.0325396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.73471512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41398400
  PAW double counting   =     84738.88525160   -92172.59087225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.26702875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41642838 eV

  energy without entropy =    -1006.41642838  energy(sigma->0) =    -1006.41642838


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4144: real time      0.4156
    SETDIJ:  cpu time      1.8523: real time      1.8572
    TRIAL :  cpu time      1.7903: real time      1.7952
    CORREC:  cpu time      3.1028: real time      3.1111
    CHARGE:  cpu time      0.1401: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3014: real time      7.3214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8274513E-04  (-0.5487339E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1826861 magnetization       0.0323099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.65258515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40716177
  PAW double counting   =     84739.08614123   -92172.87534572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.25883540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41651112 eV

  energy without entropy =    -1006.41651112  energy(sigma->0) =    -1006.41651112


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.8231: real time      1.8279
    TRIAL :  cpu time      1.7100: real time      1.7149
    CORREC:  cpu time      3.1084: real time      3.1168
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.2057: real time      7.2254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5110091E-04  (-0.4050447E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1828002 magnetization       0.0323651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.38966169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38977303
  PAW double counting   =     84739.45846709   -92173.30895518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.44313762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41656222 eV

  energy without entropy =    -1006.41656222  energy(sigma->0) =    -1006.41656222


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4902: real time      0.4914
    SETDIJ:  cpu time      1.8278: real time      1.8325
    TRIAL :  cpu time      1.8658: real time      1.8713
    CORREC:  cpu time      3.1561: real time      3.1646
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.4896: real time      7.5100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2479753E-04  (-0.2267395E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1814267 magnetization       0.0325299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.24286088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37897309
  PAW double counting   =     84739.81942979   -92173.68800144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.56107972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41658702 eV

  energy without entropy =    -1006.41658702  energy(sigma->0) =    -1006.41658702


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4676
    SETDIJ:  cpu time      1.8532: real time      1.8581
    TRIAL :  cpu time      1.7256: real time      1.7303
    CORREC:  cpu time      3.0901: real time      3.0985
    CHARGE:  cpu time      0.1388: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.2752: real time      7.2953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126331E-04  (-0.1459145E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1797289 magnetization       0.0324790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.17075278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37330063
  PAW double counting   =     84740.09339094   -92173.92460705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.66488218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41659829 eV

  energy without entropy =    -1006.41659829  energy(sigma->0) =    -1006.41659829


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




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


    POTLOK:  cpu time      0.4147: real time      0.4156
    SETDIJ:  cpu time      1.8227: real time      1.8275
    TRIAL :  cpu time      1.7107: real time      1.7158
    CORREC:  cpu time      3.1006: real time      3.1089
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.2019: real time      7.2218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380857E-04  (-0.2349147E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1774546 magnetization       0.0324023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.18970424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37463853
  PAW double counting   =     84740.11271743   -92173.88787517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.70334079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41661209 eV

  energy without entropy =    -1006.41661209  energy(sigma->0) =    -1006.41661209


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4441
    SETDIJ:  cpu time      1.8181: real time      1.8229
    TRIAL :  cpu time      1.7362: real time      1.7413
    CORREC:  cpu time      3.0819: real time      3.0901
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.2415: real time      7.2613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2265091E-04  (-0.2010185E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1776380 magnetization       0.0324747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.28112844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37921174
  PAW double counting   =     84740.19276956   -92173.91697118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.66746858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41663475 eV

  energy without entropy =    -1006.41663475  energy(sigma->0) =    -1006.41663475


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4713
    SETDIJ:  cpu time      1.8465: real time      1.8511
    TRIAL :  cpu time      1.8291: real time      1.8344
    CORREC:  cpu time      3.2865: real time      3.2955
    CHARGE:  cpu time      0.1680: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.6012: real time      7.6221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483042E-04  (-0.2442508E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1781196 magnetization       0.0324220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.18132567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37550284
  PAW double counting   =     84740.00029139   -92173.70377362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.78429667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41664958 eV

  energy without entropy =    -1006.41664958  energy(sigma->0) =    -1006.41664958


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5046: real time      0.5059
    SETDIJ:  cpu time      1.8047: real time      1.8094
    TRIAL :  cpu time      1.7887: real time      1.7938
    CORREC:  cpu time     12.4634: real time     12.4969
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time     16.7006: real time     16.7458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2301349E-04  (-0.9700752E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1767583 magnetization       0.0322137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.28079876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37946924
  PAW double counting   =     84740.09489606   -92173.84795688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.63923440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41667259 eV

  energy without entropy =    -1006.41667259  energy(sigma->0) =    -1006.41667259


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4150: real time      0.4163
    SETDIJ:  cpu time      1.8206: real time      1.8253
    TRIAL :  cpu time      1.7132: real time      1.7178
    CORREC:  cpu time      3.1112: real time      3.1200
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2071: real time      7.2270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2477510E-04  (-0.4945433E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1770762 magnetization       0.0322471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.28694739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38188312
  PAW double counting   =     84739.72202500   -92173.40833737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.70227286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41669736 eV

  energy without entropy =    -1006.41669736  energy(sigma->0) =    -1006.41669736


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4352
    SETDIJ:  cpu time      2.2004: real time      2.2061
    TRIAL :  cpu time      1.8040: real time      1.8092
    CORREC:  cpu time      3.1520: real time      3.1604
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.7390: real time      7.7597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4752747E-04  (-0.9435201E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1764966 magnetization       0.0323246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.39683003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38642002
  PAW double counting   =     84739.83468991   -92173.56409387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.55388306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41674489 eV

  energy without entropy =    -1006.41674489  energy(sigma->0) =    -1006.41674489


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4509
    SETDIJ:  cpu time      1.8815: real time      1.8864
    TRIAL :  cpu time      1.7026: real time      1.7072
    CORREC:  cpu time      3.1032: real time      3.1119
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.2776: real time      7.2975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8784293E-05  (-0.3715382E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1763996 magnetization       0.0323188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.35279102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38513486
  PAW double counting   =     84739.74949370   -92173.43863164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.63691172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41675368 eV

  energy without entropy =    -1006.41675368  energy(sigma->0) =    -1006.41675368


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4147: real time      0.4157
    SETDIJ:  cpu time      1.8262: real time      1.8309
    TRIAL :  cpu time      1.7026: real time      1.7075
    CORREC:  cpu time      3.1684: real time      3.1768
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2515: real time      7.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2506771E-05  (-0.4881241E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1761120 magnetization       0.0322931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.40341507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38760287
  PAW double counting   =     84739.75742789   -92173.45346944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.58185458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41675618 eV

  energy without entropy =    -1006.41675618  energy(sigma->0) =    -1006.41675618


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4253
    SETDIJ:  cpu time      1.8043: real time      1.8091
    TRIAL :  cpu time      1.7193: real time      1.7242
    CORREC:  cpu time      3.1136: real time      3.1221
    CHARGE:  cpu time      0.1715: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      7.2339: real time      7.2539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4821268E-05  (-0.5854772E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1760472 magnetization       0.0322371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.39051465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38754482
  PAW double counting   =     84739.68476988   -92173.36158179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.61393141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41676100 eV

  energy without entropy =    -1006.41676100  energy(sigma->0) =    -1006.41676100


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4574
    SETDIJ:  cpu time      1.8392: real time      1.8440
    TRIAL :  cpu time      1.8261: real time      1.8310
    CORREC:  cpu time      3.2153: real time      3.2242
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.4951: real time      7.5157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5477123E-05  (-0.4198058E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1757143 magnetization       0.0322759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.45746461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39096636
  PAW double counting   =     84739.65958089   -92173.34622201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.54057926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41676648 eV

  energy without entropy =    -1006.41676648  energy(sigma->0) =    -1006.41676648


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4501
    SETDIJ:  cpu time      1.8289: real time      1.8336
    TRIAL :  cpu time      1.7301: real time      1.7351
    CORREC:  cpu time      3.0679: real time      3.0761
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.2163: real time      7.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4185378E-05  (-0.3785763E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1756280 magnetization       0.0322829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.42915983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39020010
  PAW double counting   =     84739.59228315   -92173.25364200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.59340423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41677067 eV

  energy without entropy =    -1006.41677067  energy(sigma->0) =    -1006.41677067


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4186: real time      0.4196
    SETDIJ:  cpu time      1.8361: real time      1.8408
    TRIAL :  cpu time      1.7300: real time      1.7350
    CORREC:  cpu time      3.1327: real time      3.1411
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.2615: real time      7.2812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3397712E-05  (-0.8567454E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1754784 magnetization       0.0322368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.46810401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39221423
  PAW double counting   =     84739.57968785   -92173.24385931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.55366498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41677406 eV

  energy without entropy =    -1006.41677406  energy(sigma->0) =    -1006.41677406


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




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4499
    SETDIJ:  cpu time      1.8492: real time      1.8541
    TRIAL :  cpu time      1.7073: real time      1.7120
    CORREC:  cpu time      3.1403: real time      3.1487
    CHARGE:  cpu time      0.1649: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053177E-04  (-0.1636438E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1738267 magnetization       0.0322032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.58239143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39790495
  PAW double counting   =     84739.55467854   -92173.23397797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.42995083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41678460 eV

  energy without entropy =    -1006.41678460  energy(sigma->0) =    -1006.41678460


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




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4820: real time      0.4832
    SETDIJ:  cpu time      1.8479: real time      1.8527
    TRIAL :  cpu time      1.8791: real time      1.8844
    CORREC:  cpu time      3.1322: real time      3.1407
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.4924: real time      7.5126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290481E-04  (-0.7236721E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1742146 magnetization       0.0321721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.53368753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39834434
  PAW double counting   =     84739.21256605   -92172.78972571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.58124678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41679750 eV

  energy without entropy =    -1006.41679750  energy(sigma->0) =    -1006.41679750


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




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4829: real time      0.4843
    SETDIJ:  cpu time      1.8374: real time      1.8421
    TRIAL :  cpu time      1.7541: real time      1.7591
    CORREC:  cpu time      3.0715: real time      3.0797
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2851: real time      7.3052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6322065E-05  (-0.1095991E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1742564 magnetization       0.0321651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61188521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40133464
  PAW double counting   =     84739.30911781   -92172.92537728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46694592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680382 eV

  energy without entropy =    -1006.41680382  energy(sigma->0) =    -1006.41680382


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




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4208
    SETDIJ:  cpu time      1.8730: real time      1.8779
    TRIAL :  cpu time      1.7115: real time      1.7162
    CORREC:  cpu time      2.5865: real time      2.5934
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      6.7385: real time      6.7567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076987E-05  ( 0.1413089E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1740944 magnetization       0.0321713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62787264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40189465
  PAW double counting   =     84739.33721749   -92172.96104778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.44394876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680490 eV

  energy without entropy =    -1006.41680490  energy(sigma->0) =    -1006.41680490


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




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4745: real time      0.4759
    SETDIJ:  cpu time      1.8214: real time      1.8260
    TRIAL :  cpu time      1.7070: real time      1.7121
    CORREC:  cpu time      2.5978: real time      2.6047
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.7393: real time      6.7575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306646E-05  ( 0.3146721E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1739467 magnetization       0.0321778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.60928894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40109339
  PAW double counting   =     84739.32775935   -92172.94148564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47183652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680621 eV

  energy without entropy =    -1006.41680621  energy(sigma->0) =    -1006.41680621


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




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4136: real time      0.4146
    SETDIJ:  cpu time      1.8204: real time      1.8252
    TRIAL :  cpu time      1.8942: real time      1.8998
    CORREC:  cpu time      3.4322: real time      3.4416
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.7008: real time      7.7221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652777E-05  (-0.3486311E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1739959 magnetization       0.0321739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.60098385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40064833
  PAW double counting   =     84739.33291990   -92172.94070341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.48564097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680786 eV

  energy without entropy =    -1006.41680786  energy(sigma->0) =    -1006.41680786


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




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4248: real time      0.4258
    SETDIJ:  cpu time      1.8115: real time      1.8162
    TRIAL :  cpu time      1.8813: real time      1.8868
    CORREC:  cpu time      2.6911: real time      2.6982
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      6.9497: real time      6.9685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3216264E-06  ( 0.1046797E-05)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1739427 magnetization       0.0321699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61773893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40126520
  PAW double counting   =     84739.35348894   -92172.96832789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46244764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680818 eV

  energy without entropy =    -1006.41680818  energy(sigma->0) =    -1006.41680818


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




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4122: real time      0.4132
    SETDIJ:  cpu time      1.8139: real time      1.8187
    TRIAL :  cpu time      1.7104: real time      1.7155
    CORREC:  cpu time      2.6014: real time      2.6080
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6763: real time      6.6943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5873735E-06  ( 0.8925324E-07)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1738562 magnetization       0.0321692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61967072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40130543
  PAW double counting   =     84739.35810471   -92172.97176866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46173168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680877 eV

  energy without entropy =    -1006.41680877  energy(sigma->0) =    -1006.41680877


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




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4158
    SETDIJ:  cpu time      1.8372: real time      1.8420
    TRIAL :  cpu time      1.7485: real time      1.7533
    CORREC:  cpu time      2.6313: real time      2.6382
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7699: real time      6.7884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7141498E-06  ( 0.2166480E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1738487 magnetization       0.0321692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61086557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40096055
  PAW double counting   =     84739.34946981   -92172.95727415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47605227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680948 eV

  energy without entropy =    -1006.41680948  energy(sigma->0) =    -1006.41680948


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




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4209
    SETDIJ:  cpu time      1.8504: real time      1.8550
    TRIAL :  cpu time      1.7975: real time      1.8028
    CORREC:  cpu time      2.7156: real time      2.7227
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      6.9283: real time      6.9474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3938185E-06  ( 0.1373159E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1737906 magnetization       0.0321689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61753601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40120625
  PAW double counting   =     84739.35785873   -92172.96741290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46787810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41680988 eV

  energy without entropy =    -1006.41680988  energy(sigma->0) =    -1006.41680988


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




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4686
    SETDIJ:  cpu time      1.8229: real time      1.8275
    TRIAL :  cpu time      2.0088: real time      2.0145
    CORREC:  cpu time      2.7512: real time      2.7586
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1900: real time      7.2098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4434987E-06  ( 0.3006766E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1737662 magnetization       0.0321705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61468404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40109099
  PAW double counting   =     84739.35493210   -92172.96145498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47364653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681032 eV

  energy without entropy =    -1006.41681032  energy(sigma->0) =    -1006.41681032


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




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4166: real time      0.4178
    SETDIJ:  cpu time      1.8578: real time      1.8626
    TRIAL :  cpu time      1.7181: real time      1.7228
    CORREC:  cpu time      2.6210: real time      2.6279
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.7522: real time      6.7702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3699242E-06  ( 0.1269515E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1737126 magnetization       0.0321712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61849260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40123303
  PAW double counting   =     84739.35918150   -92172.96594908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46973568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681069 eV

  energy without entropy =    -1006.41681069  energy(sigma->0) =    -1006.41681069


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




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4132: real time      0.4142
    SETDIJ:  cpu time      1.8052: real time      1.8099
    TRIAL :  cpu time      1.7522: real time      1.7574
    CORREC:  cpu time      2.7421: real time      2.7493
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.8509: real time      6.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4910835E-06  ( 0.1110754E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1736919 magnetization       0.0321729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61658775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40115738
  PAW double counting   =     84739.35646088   -92172.96062824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47416560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681118 eV

  energy without entropy =    -1006.41681118  energy(sigma->0) =    -1006.41681118


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




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4175
    SETDIJ:  cpu time      1.8475: real time      1.8523
    TRIAL :  cpu time      1.7135: real time      1.7185
    CORREC:  cpu time      2.6504: real time      2.6574
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      6.7819: real time      6.8002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5396578E-06  ( 0.8858525E-07)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1736339 magnetization       0.0321723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62067781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40131275
  PAW double counting   =     84739.36019172   -92172.96483689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46975363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681172 eV

  energy without entropy =    -1006.41681172  energy(sigma->0) =    -1006.41681172


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




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4168: real time      0.4178
    SETDIJ:  cpu time      1.8518: real time      1.8567
    TRIAL :  cpu time      1.8050: real time      1.8101
    CORREC:  cpu time      2.6416: real time      2.6482
    CHARGE:  cpu time      0.1499: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      6.8660: real time      6.8848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6192713E-06  ( 0.6222504E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1736319 magnetization       0.0321749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61720736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40117749
  PAW double counting   =     84739.35486135   -92172.95624263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47635334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681234 eV

  energy without entropy =    -1006.41681234  energy(sigma->0) =    -1006.41681234


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




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4903
    SETDIJ:  cpu time      1.8270: real time      1.8317
    TRIAL :  cpu time      1.7289: real time      1.7339
    CORREC:  cpu time      2.6122: real time      2.6189
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.7958: real time      6.8140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3704190E-06  ( 0.1989483E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1735581 magnetization       0.0321715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62399510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40143778
  PAW double counting   =     84739.36093139   -92172.96430782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46783111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681271 eV

  energy without entropy =    -1006.41681271  energy(sigma->0) =    -1006.41681271


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




--------------------------------------- Iteration     14(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4131: real time      0.4143
    SETDIJ:  cpu time      1.8354: real time      1.8402
    TRIAL :  cpu time      1.7036: real time      1.7083
    CORREC:  cpu time      3.1192: real time      3.1279
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.2196: real time      7.2394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712783E-06  (-0.1509420E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1735785 magnetization       0.0321753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61680183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40115892
  PAW double counting   =     84739.35082850   -92172.94915602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47979490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681318 eV

  energy without entropy =    -1006.41681318  energy(sigma->0) =    -1006.41681318


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




--------------------------------------- Iteration     14(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4750: real time      0.4761
    SETDIJ:  cpu time      1.8275: real time      1.8323
    TRIAL :  cpu time      1.7495: real time      1.7546
    CORREC:  cpu time      2.6336: real time      2.6403
    CHARGE:  cpu time      0.1394: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      6.8260: real time      6.8447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467270E-06  ( 0.2583636E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734993 magnetization       0.0321689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62649112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40153447
  PAW double counting   =     84739.35977826   -92172.96179508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.46679201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681333 eV

  energy without entropy =    -1006.41681333  energy(sigma->0) =    -1006.41681333


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




--------------------------------------- Iteration     14(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4288: real time      0.4299
    SETDIJ:  cpu time      1.8181: real time      1.8229
    TRIAL :  cpu time      1.9131: real time      1.9185
    CORREC:  cpu time      3.2000: real time      3.2085
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.5089: real time      7.5291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4037574E-06  (-0.7195845E-07)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1735101 magnetization       0.0321709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.61818060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40121318
  PAW double counting   =     84739.34853281   -92172.94487986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.48045140
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681373 eV

  energy without entropy =    -1006.41681373  energy(sigma->0) =    -1006.41681373


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




--------------------------------------- Iteration     14(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4381
    SETDIJ:  cpu time      1.8377: real time      1.8425
    TRIAL :  cpu time      1.9537: real time      1.9592
    CORREC:  cpu time      3.1636: real time      3.1720
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.5356: real time      7.5561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1987792E-07  (-0.1271884E-06)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734782 magnetization       0.0321684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62333888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40141693
  PAW double counting   =     84739.35307471   -92172.95135078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47356787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681375 eV

  energy without entropy =    -1006.41681375  energy(sigma->0) =    -1006.41681375


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




--------------------------------------- Iteration     14(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4164: real time      0.4174
    SETDIJ:  cpu time      1.8717: real time      1.8766
    TRIAL :  cpu time      1.7053: real time      1.7103
    CORREC:  cpu time      3.0883: real time      3.0966
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.2312: real time      7.2508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320004E-06  (-0.8772244E-07)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734529 magnetization       0.0321667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62478849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40147931
  PAW double counting   =     84739.35243311   -92172.94978468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47310527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681388 eV

  energy without entropy =    -1006.41681388  energy(sigma->0) =    -1006.41681388


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




--------------------------------------- Iteration     14(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4821
    SETDIJ:  cpu time      1.8502: real time      1.8551
    TRIAL :  cpu time      1.7162: real time      1.7212
    CORREC:  cpu time      3.1319: real time      3.1404
    EDDIAG:  cpu time      0.4699: real time      0.4713
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.7882: real time      7.8095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6041955E-07  (-0.7241188E-07)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734320 magnetization       0.0321651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.09041813
  Ewald energy   TEWEN  =     -5726.49030758
  -Hartree energ DENC   =    -64042.62536238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40150933
  PAW double counting   =     84739.35129603   -92172.94774687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.47346220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41681394 eV

  energy without entropy =    -1006.41681394  energy(sigma->0) =    -1006.41681394


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


  average scaling for gradient   0.3092


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5403       2 -52.8048       3 -52.0583       4 -52.4883       5 -53.3494
       6 -52.1439       7 -52.2887       8 -53.2002       9 -53.4644      10-104.5614
      11-105.3506      12-105.1214      13-105.1170      14-104.7231      15-105.0591
      16-104.4581      17-105.2220      18-105.5467      19-105.7937      20-104.6010
      21-106.0673      22-105.0652      23-104.4742      24 -85.6495      25 -85.5698
      26 -85.1253      27 -85.0845      28 -85.3840      29 -85.4242      30 -85.6436
      31 -84.2875      32 -85.0775      33 -84.9205      34 -84.4182      35 -84.8771
      36 -85.4157      37 -85.0990      38-124.8675      39-125.7614      40-124.0590
      41-125.3092      42-124.2431      43-124.2733      44-125.2138      45-125.5735
      46-125.4238      47-125.0106      48-125.5773      49-125.1994      50-125.2108
      51-125.5594      52-125.3210      53-124.6065      54-124.8857      55-125.8682
      56-122.6037      57-125.7792      58-124.6339      59-126.7804      60-123.6079
      61-123.6195      62-126.5875      63-123.8595      64-125.1250      65-122.3407
      66-123.7729      67-124.6276      68-122.4760      69-126.6745      70-125.8092
      71-125.7996      72-125.2214      73-125.8164      74-124.5659      75-123.8842
      76-125.0060      77-126.2513      78-125.0480      79-125.0739      80-125.5350
      81-125.0465      82-125.0874      83-125.3056      84-123.4935      85-125.9711
      86-123.5567      87-125.8595      88-123.8406      89-124.5309      90-125.6072
      91-126.2549      92-124.6036      93-124.7964      94-125.5094      95-125.3456
      96-125.1250      97-125.4751      98-125.3347      99-125.4990     100-124.5776
     101-124.9634     102-124.9765     103-125.1875     104-124.9939     105-125.6510
     106-125.3951     107-125.0610     108-124.7760     109-125.2624
 
 
 
 E-fermi :   1.2267     XC(G=0):  -6.8393     alpha+bet : -6.3223

 Fermi energy:         1.2267132759

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4131      1.00000
      2    -139.2956      1.00000
      3    -139.1449      1.00000
      4    -138.7404      1.00000
      5    -138.4275      1.00000
      6    -138.2225      1.00000
      7    -138.0776      1.00000
      8    -137.9911      1.00000
      9    -113.8908      1.00000
     10    -106.8910      1.00000
     11    -106.6189      1.00000
     12    -106.3725      1.00000
     13    -106.1748      1.00000
     14    -106.0439      1.00000
     15    -105.9455      1.00000
     16    -105.9403      1.00000
     17    -105.8896      1.00000
     18    -105.8837      1.00000
     19    -105.5468      1.00000
     20    -105.4224      1.00000
     21    -105.3834      1.00000
     22    -105.2973      1.00000
     23    -105.2819      1.00000
     24     -93.6513      1.00000
     25     -93.6360      1.00000
     26     -93.6089      1.00000
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    520       9.9078      0.00000
 Fermi energy:         1.2267132759

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4133      1.00000
      2    -139.2959      1.00000
      3    -139.1448      1.00000
      4    -138.7404      1.00000
      5    -138.4275      1.00000
      6    -138.2225      1.00000
      7    -138.0776      1.00000
      8    -137.9913      1.00000
      9    -113.8400      1.00000
     10    -106.8910      1.00000
     11    -106.6189      1.00000
     12    -106.3724      1.00000
     13    -106.1748      1.00000
     14    -106.0439      1.00000
     15    -105.9455      1.00000
     16    -105.9403      1.00000
     17    -105.8896      1.00000
     18    -105.8838      1.00000
     19    -105.5468      1.00000
     20    -105.4224      1.00000
     21    -105.3834      1.00000
     22    -105.2973      1.00000
     23    -105.2819      1.00000
     24     -93.6515      1.00000
     25     -93.6364      1.00000
     26     -93.6092      1.00000
     27     -93.5436      1.00000
     28     -93.5283      1.00000
     29     -93.4697      1.00000
     30     -93.4001      1.00000
     31     -93.3640      1.00000
     32     -93.3204      1.00000
     33     -92.9913      1.00000
     34     -92.9657      1.00000
     35     -92.9082      1.00000
     36     -92.6863      1.00000
     37     -92.6477      1.00000
     38     -92.5971      1.00000
     39     -92.4951      1.00000
     40     -92.4286      1.00000
     41     -92.3879      1.00000
     42     -92.3474      1.00000
     43     -92.3001      1.00000
     44     -92.2617      1.00000
     45     -92.2300      1.00000
     46     -92.2059      1.00000
     47     -92.1524      1.00000
     48     -69.7726      1.00000
     49     -69.7589      1.00000
     50     -69.6752      1.00000
     51     -66.6336      1.00000
     52     -66.6211      1.00000
     53     -66.6064      1.00000
     54     -66.3642      1.00000
     55     -66.3429      1.00000
     56     -66.3349      1.00000
     57     -66.1297      1.00000
     58     -66.1066      1.00000
     59     -66.0652      1.00000
     60     -65.9347      1.00000
     61     -65.9004      1.00000
     62     -65.8752      1.00000
     63     -65.8022      1.00000
     64     -65.7832      1.00000
     65     -65.7354      1.00000
     66     -65.7158      1.00000
     67     -65.7038      1.00000
     68     -65.6705      1.00000
     69     -65.6648      1.00000
     70     -65.6512      1.00000
     71     -65.6474      1.00000
     72     -65.6408      1.00000
     73     -65.6336      1.00000
     74     -65.6284      1.00000
     75     -65.6255      1.00000
     76     -65.5805      1.00000
     77     -65.5543      1.00000
     78     -65.3167      1.00000
     79     -65.2885      1.00000
     80     -65.2174      1.00000
     81     -65.2031      1.00000
     82     -65.1580      1.00000
     83     -65.1434      1.00000
     84     -65.1319      1.00000
     85     -65.0911      1.00000
     86     -65.0821      1.00000
     87     -65.0675      1.00000
     88     -65.0588      1.00000
     89     -65.0394      1.00000
     90     -65.0130      1.00000
     91     -64.9539      1.00000
     92     -64.9458      1.00000
     93     -25.4758      1.00000
     94     -25.3761      1.00000
     95     -25.2450      1.00000
     96     -24.5812      1.00000
     97     -24.5400      1.00000
     98     -24.5193      1.00000
     99     -24.4499      1.00000
    100     -24.3764      1.00000
    101     -24.2902      1.00000
    102     -24.2609      1.00000
    103     -24.1936      1.00000
    104     -24.1086      1.00000
    105     -23.7724      1.00000
    106     -23.6346      1.00000
    107     -23.2520      1.00000
    108     -22.9102      1.00000
    109     -22.8705      1.00000
    110     -22.8059      1.00000
    111     -22.7327      1.00000
    112     -22.6558      1.00000
    113     -22.6216      1.00000
    114     -22.4697      1.00000
    115     -22.4335      1.00000
    116     -22.4067      1.00000
    117     -22.3785      1.00000
    118     -22.3296      1.00000
    119     -22.2685      1.00000
    120     -22.2501      1.00000
    121     -22.1597      1.00000
    122     -22.1502      1.00000
    123     -22.1391      1.00000
    124     -22.1106      1.00000
    125     -22.0904      1.00000
    126     -22.0602      1.00000
    127     -21.9902      1.00000
    128     -21.9544      1.00000
    129     -21.9242      1.00000
    130     -21.9048      1.00000
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    132     -21.8747      1.00000
    133     -21.8525      1.00000
    134     -21.7867      1.00000
    135     -21.7525      1.00000
    136     -21.7278      1.00000
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    138     -21.6659      1.00000
    139     -21.6382      1.00000
    140     -21.6319      1.00000
    141     -21.5645      1.00000
    142     -21.5037      1.00000
    143     -21.4505      1.00000
    144     -21.3578      1.00000
    145     -21.3143      1.00000
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    147     -21.2055      1.00000
    148     -21.1996      1.00000
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    150     -21.0981      1.00000
    151     -20.7074      1.00000
    152     -20.6755      1.00000
    153     -20.5584      1.00000
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    157     -20.1727      1.00000
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    160     -19.8680      1.00000
    161     -19.8057      1.00000
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    165     -13.8695      1.00000
    166     -13.5127      1.00000
    167     -13.4071      1.00000
    168     -12.7311      1.00000
    169     -12.5371      1.00000
    170     -12.3814      1.00000
    171     -12.2430      1.00000
    172     -11.7099      1.00000
    173     -11.6092      1.00000
    174     -11.5599      1.00000
    175     -11.5131      1.00000
    176     -11.3045      1.00000
    177     -11.1553      1.00000
    178     -10.9141      1.00000
    179     -10.7756      1.00000
    180     -10.5847      1.00000
    181     -10.4650      1.00000
    182     -10.4259      1.00000
    183     -10.1658      1.00000
    184     -10.1259      1.00000
    185     -10.0607      1.00000
    186     -10.0121      1.00000
    187      -9.9321      1.00000
    188      -9.8623      1.00000
    189      -9.7955      1.00000
    190      -9.7274      1.00000
    191      -9.6681      1.00000
    192      -9.6084      1.00000
    193      -9.5826      1.00000
    194      -9.4863      1.00000
    195      -9.4172      1.00000
    196      -9.3833      1.00000
    197      -9.3133      1.00000
    198      -9.2044      1.00000
    199      -9.1604      1.00000
    200      -9.1398      1.00000
    201      -9.0653      1.00000
    202      -9.0236      1.00000
    203      -8.9982      1.00000
    204      -8.9417      1.00000
    205      -8.8662      1.00000
    206      -8.7752      1.00000
    207      -8.7324      1.00000
    208      -8.6751      1.00000
    209      -8.6486      1.00000
    210      -8.6066      1.00000
    211      -8.5509      1.00000
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    213      -8.4839      1.00000
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    215      -8.3871      1.00000
    216      -8.3217      1.00000
    217      -8.2296      1.00000
    218      -8.1791      1.00000
    219      -7.9339      1.00000
    220      -7.8697      1.00000
    221      -7.7251      1.00000
    222      -7.6777      1.00000
    223      -7.6662      1.00000
    224      -7.5066      1.00000
    225      -7.3849      1.00000
    226      -7.3384      1.00000
    227      -7.2380      1.00000
    228      -7.1885      1.00000
    229      -7.0119      1.00000
    230      -6.9043      1.00000
    231      -6.8616      1.00000
    232      -6.8456      1.00000
    233      -6.8010      1.00000
    234      -6.7877      1.00000
    235      -6.6963      1.00000
    236      -6.6646      1.00000
    237      -6.6271      1.00000
    238      -6.5554      1.00000
    239      -6.5503      1.00000
    240      -6.5329      1.00000
    241      -6.5086      1.00000
    242      -6.4335      1.00000
    243      -6.4240      1.00000
    244      -6.3810      1.00000
    245      -6.3563      1.00000
    246      -6.3331      1.00000
    247      -6.3143      1.00000
    248      -6.2878      1.00000
    249      -6.2801      1.00000
    250      -6.2546      1.00000
    251      -6.2471      1.00000
    252      -6.2153      1.00000
    253      -6.1743      1.00000
    254      -6.1603      1.00000
    255      -6.1267      1.00000
    256      -6.0862      1.00000
    257      -6.0677      1.00000
    258      -6.0171      1.00000
    259      -6.0099      1.00000
    260      -5.9678      1.00000
    261      -5.9392      1.00000
    262      -5.9130      1.00000
    263      -5.8235      1.00000
    264      -5.7730      1.00000
    265      -5.7406      1.00000
    266      -5.7084      1.00000
    267      -5.6583      1.00000
    268      -5.6473      1.00000
    269      -5.6192      1.00000
    270      -5.5641      1.00000
    271      -5.5330      1.00000
    272      -5.4771      1.00000
    273      -5.4409      1.00000
    274      -5.3926      1.00000
    275      -5.3764      1.00000
    276      -5.2766      1.00000
    277      -5.2335      1.00000
    278      -5.2187      1.00000
    279      -5.2021      1.00000
    280      -5.1871      1.00000
    281      -5.1424      1.00000
    282      -5.1248      1.00000
    283      -5.1170      1.00000
    284      -5.0952      1.00000
    285      -5.0564      1.00000
    286      -5.0137      1.00000
    287      -4.9983      1.00000
    288      -4.9759      1.00000
    289      -4.9298      1.00000
    290      -4.9111      1.00000
    291      -4.8873      1.00000
    292      -4.8860      1.00000
    293      -4.8489      1.00000
    294      -4.8098      1.00000
    295      -4.7822      1.00000
    296      -4.7654      1.00000
    297      -4.7306      1.00000
    298      -4.7177      1.00000
    299      -4.6632      1.00000
    300      -4.6586      1.00000
    301      -4.6195      1.00000
    302      -4.6011      1.00000
    303      -4.5610      1.00000
    304      -4.5434      1.00000
    305      -4.5219      1.00000
    306      -4.4993      1.00000
    307      -4.4602      1.00000
    308      -4.4512      1.00000
    309      -4.4280      1.00000
    310      -4.3988      1.00000
    311      -4.3920      1.00000
    312      -4.3826      1.00000
    313      -4.3486      1.00000
    314      -4.3267      1.00000
    315      -4.3020      1.00000
    316      -4.2740      1.00000
    317      -4.2319      1.00000
    318      -4.1959      1.00000
    319      -4.1365      1.00000
    320      -4.1195      1.00000
    321      -4.0909      1.00000
    322      -4.0778      1.00000
    323      -4.0581      1.00000
    324      -4.0473      1.00000
    325      -4.0120      1.00000
    326      -4.0017      1.00000
    327      -3.9819      1.00000
    328      -3.9584      1.00000
    329      -3.9176      1.00000
    330      -3.9076      1.00000
    331      -3.8907      1.00000
    332      -3.8829      1.00000
    333      -3.8749      1.00000
    334      -3.8509      1.00000
    335      -3.8223      1.00000
    336      -3.7982      1.00000
    337      -3.7764      1.00000
    338      -3.7438      1.00000
    339      -3.7287      1.00000
    340      -3.7181      1.00000
    341      -3.6737      1.00000
    342      -3.6518      1.00000
    343      -3.6368      1.00000
    344      -3.6107      1.00000
    345      -3.5926      1.00000
    346      -3.5182      1.00000
    347      -3.5077      1.00000
    348      -3.4703      1.00000
    349      -3.4593      1.00000
    350      -3.4055      1.00000
    351      -3.3913      1.00000
    352      -3.3733      1.00000
    353      -3.3377      1.00000
    354      -3.3162      1.00000
    355      -3.3023      1.00000
    356      -3.2353      1.00000
    357      -3.2031      1.00000
    358      -3.1686      1.00000
    359      -3.1405      1.00000
    360      -3.1159      1.00000
    361      -3.0747      1.00000
    362      -3.0499      1.00000
    363      -3.0177      1.00000
    364      -2.9712      1.00000
    365      -2.9657      1.00000
    366      -2.9582      1.00000
    367      -2.9181      1.00000
    368      -2.8289      1.00000
    369      -2.8152      1.00000
    370      -2.7682      1.00000
    371      -2.7210      1.00000
    372      -2.6540      1.00000
    373      -2.5425      1.00000
    374      -2.4439      1.00000
    375      -2.3488      1.00000
    376      -2.2629      1.00000
    377      -2.1628      1.00000
    378      -2.0952      1.00000
    379      -2.0304      1.00000
    380      -1.8901      1.00000
    381      -0.3961      1.00000
    382      -0.3445      1.00000
    383      -0.2819      1.00000
    384      -0.2010      1.00000
    385      -0.0085      1.00000
    386       2.2521      0.00000
    387       3.7467      0.00000
    388       4.3820      0.00000
    389       4.7221      0.00000
    390       4.8218      0.00000
    391       5.0104      0.00000
    392       5.0330      0.00000
    393       5.0523      0.00000
    394       5.1546      0.00000
    395       5.3919      0.00000
    396       5.5681      0.00000
    397       5.6423      0.00000
    398       5.7491      0.00000
    399       5.8751      0.00000
    400       5.8960      0.00000
    401       5.9420      0.00000
    402       5.9904      0.00000
    403       6.0103      0.00000
    404       6.0191      0.00000
    405       6.0346      0.00000
    406       6.0985      0.00000
    407       6.2219      0.00000
    408       6.2789      0.00000
    409       6.3747      0.00000
    410       6.4065      0.00000
    411       6.5138      0.00000
    412       6.6210      0.00000
    413       6.6906      0.00000
    414       6.7148      0.00000
    415       6.7669      0.00000
    416       6.8087      0.00000
    417       6.8378      0.00000
    418       6.8534      0.00000
    419       6.8935      0.00000
    420       6.9186      0.00000
    421       6.9526      0.00000
    422       7.0045      0.00000
    423       7.0102      0.00000
    424       7.0293      0.00000
    425       7.0866      0.00000
    426       7.1180      0.00000
    427       7.1226      0.00000
    428       7.1646      0.00000
    429       7.2030      0.00000
    430       7.2127      0.00000
    431       7.2522      0.00000
    432       7.2894      0.00000
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    450       7.7570      0.00000
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    454       7.8959      0.00000
    455       7.9040      0.00000
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    480       8.5741      0.00000
    481       8.6374      0.00000
    482       8.6865      0.00000
    483       8.7197      0.00000
    484       8.7455      0.00000
    485       8.7557      0.00000
    486       8.7893      0.00000
    487       8.8107      0.00000
    488       8.8300      0.00000
    489       8.9161      0.00000
    490       8.9274      0.00000
    491       8.9827      0.00000
    492       8.9900      0.00000
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    500       9.2298      0.00000
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    509       9.4781      0.00000
    510       9.5353      0.00000
    511       9.5982      0.00000
    512       9.6171      0.00000
    513       9.6468      0.00000
    514       9.6909      0.00000
    515       9.7062      0.00000
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    518       9.8328      0.00000
    519       9.8716      0.00000
    520       9.9123      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
-79.956  16.040 -16.294  -0.003   0.031  -0.002  -0.002   0.029
 16.040   3.726  -6.571  -0.003  -0.010   0.005  -0.003  -0.011
-16.294  -6.571  15.438   0.002   0.012  -0.005   0.001   0.002
 -0.003  -0.003   0.002 -73.242   0.033  -0.029 -63.857   0.028
  0.031  -0.010   0.012   0.033 -73.150  -0.010   0.028 -63.778
 -0.002   0.005  -0.005  -0.029  -0.010 -73.175  -0.026  -0.009
 -0.002  -0.003   0.001 -63.857   0.028  -0.026 -55.730   0.024
  0.029  -0.011   0.002   0.028 -63.778  -0.009   0.024 -55.661
 -0.002   0.006  -0.002  -0.026  -0.009 -63.799  -0.022  -0.008
  0.009   0.007  -0.012   8.601   0.015  -0.011   5.030   0.010
  0.048   0.012  -0.052   0.015   8.633  -0.000   0.010   5.056
 -0.021  -0.011   0.027  -0.011  -0.000   8.627  -0.005   0.005
 -0.034   0.003  -0.027  -0.007   0.000  -0.003  -0.005   0.002
  0.037  -0.006   0.024   0.035   0.001   0.000   0.030   0.000
  0.036  -0.004  -0.002   0.000   0.041   0.003   0.000   0.036
 -0.014  -0.001  -0.025   0.000  -0.008   0.034   0.002  -0.005
  0.038  -0.004   0.018  -0.004  -0.001  -0.006  -0.006  -0.002
  0.015  -0.009   0.046   0.010   0.008  -0.013   0.010   0.005
 -0.023   0.009  -0.032  -0.032  -0.006   0.008  -0.031  -0.005
 -0.034   0.003   0.010   0.001  -0.030  -0.005   0.001  -0.031
 -0.006  -0.007   0.051   0.008   0.013  -0.042   0.005   0.012
 -0.024   0.007  -0.028  -0.006  -0.005   0.012  -0.003  -0.003
 -0.001   0.020  -0.013  -0.015  -0.013   0.028  -0.015  -0.013
  0.013  -0.014   0.011   0.031   0.012  -0.013   0.028   0.012
  0.025   0.001   0.006  -0.002   0.024   0.009  -0.002   0.021
  0.019   0.023  -0.013  -0.013  -0.019   0.047  -0.013  -0.018
  0.013  -0.012   0.011   0.013   0.008  -0.019   0.014   0.009
 -0.009  -0.002   0.024   0.003  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.001  -0.001
 -0.001  -0.000   0.003   0.003   0.004   0.002   0.003   0.002
  0.005   0.001  -0.016  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.002   0.002  -0.004   0.001   0.002  -0.002
 -0.004  -0.001   0.013  -0.004   0.003  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.009   0.011   0.006  -0.009   0.009
 -0.008  -0.010  -0.001  -0.002   0.001   0.005   0.001   0.003
  0.001   0.002  -0.000  -0.017  -0.017  -0.010  -0.015  -0.016
 -0.006  -0.008  -0.002   0.004  -0.031   0.002   0.005  -0.027
  0.001   0.000  -0.001  -0.010   0.009  -0.006  -0.009   0.010
  0.005   0.006   0.001   0.022  -0.010   0.004   0.020  -0.010
 -0.002  -0.001   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.917  16.017 -16.305  -0.010   0.021   0.010  -0.009   0.017
 16.017   3.750  -6.495   0.002  -0.005  -0.002   0.002  -0.004
-16.305  -6.495  15.868  -0.018  -0.021   0.028  -0.010  -0.012
 -0.010   0.002  -0.018 -73.177   0.008  -0.006 -63.809   0.011
  0.021  -0.005  -0.021   0.008 -73.113   0.007   0.011 -63.752
  0.010  -0.002   0.028  -0.006   0.007 -73.156  -0.011  -0.001
 -0.009   0.002  -0.010 -63.809   0.011  -0.011 -55.690   0.013
  0.017  -0.004  -0.012   0.011 -63.752  -0.001   0.013 -55.639
  0.010  -0.003   0.016  -0.011  -0.001 -63.784  -0.014  -0.006
 -0.014  -0.002   0.026   8.619  -0.040   0.053   5.058  -0.046
  0.010   0.000   0.030  -0.040   8.617   0.066  -0.046   5.051
  0.019   0.004  -0.041   0.053   0.066   8.561   0.060   0.074
 -0.010  -0.029   0.034  -0.005   0.009  -0.014  -0.006   0.008
  0.011   0.022  -0.028   0.033  -0.004   0.009   0.030  -0.002
  0.033  -0.006   0.005  -0.001   0.043   0.002  -0.002   0.040
  0.002  -0.035   0.040   0.009  -0.001   0.021   0.008  -0.003
  0.013   0.016  -0.020  -0.012  -0.006  -0.001  -0.013  -0.005
 -0.038   0.014   0.067  -0.001  -0.005   0.007  -0.001  -0.004
  0.026  -0.011  -0.047  -0.023   0.006  -0.005  -0.020   0.005
 -0.035   0.005   0.017  -0.000  -0.027  -0.001  -0.001  -0.023
 -0.055   0.018   0.078  -0.005  -0.004  -0.018  -0.004  -0.004
  0.015  -0.007  -0.036   0.001   0.003  -0.002   0.000   0.002
  0.080   0.039  -0.016   0.025   0.004  -0.014   0.025   0.003
 -0.060  -0.029   0.012  -0.009  -0.019   0.004  -0.010  -0.018
  0.030   0.003   0.002   0.008  -0.009  -0.012   0.008  -0.012
  0.102   0.045  -0.019   0.004   0.029  -0.012   0.003   0.029
 -0.043  -0.023   0.010   0.018  -0.001   0.024   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.024   0.023  -0.015  -0.017
 -0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.003   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.020   0.003   0.001  -0.014
 -0.003  -0.001   0.003  -0.006   0.013  -0.020  -0.005   0.010
  0.001   0.000  -0.001   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.031  -0.019   0.044  -0.033  -0.019
 -0.007   0.001  -0.006   0.033   0.045  -0.049   0.039   0.049
  0.001  -0.001  -0.000  -0.024  -0.025   0.004  -0.022  -0.029
 -0.006  -0.001  -0.006   0.023  -0.002  -0.030   0.025   0.001
  0.001   0.003   0.001   0.004   0.024  -0.020   0.002   0.032
  0.006   0.001   0.004   0.002  -0.026   0.028   0.006  -0.028
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.000  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.005   1.200  -0.001  -0.007  -0.185   0.050   0.007   0.199  -0.054  -0.001  -0.006   0.003   0.148  -0.109   0.001   0.168
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.007   0.001   2.238   0.170  -0.231  -0.272  -0.182   0.246   0.009   0.005  -0.006  -0.003  -0.017   0.001   0.052
  0.001  -0.185   0.002   0.170   2.294  -0.278  -0.182  -0.330   0.297   0.005   0.011  -0.008   0.045  -0.020   0.025   0.017
  0.001   0.050  -0.002  -0.231  -0.278   2.518   0.246   0.296  -0.571  -0.006  -0.008   0.016  -0.111   0.048  -0.027  -0.098
  0.000   0.007  -0.001  -0.272  -0.182   0.246   0.314   0.194  -0.263  -0.008  -0.005   0.007   0.003   0.018  -0.001  -0.057
 -0.001   0.199  -0.002  -0.182  -0.330   0.296   0.194   0.372  -0.316  -0.005  -0.010   0.008  -0.049   0.021  -0.027  -0.018
 -0.001  -0.054   0.002   0.246   0.297  -0.571  -0.263  -0.316   0.633   0.007   0.008  -0.016   0.121  -0.052   0.029   0.106
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.008   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.008   0.016   0.007   0.008  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.148  -0.000  -0.003   0.045  -0.111   0.003  -0.049   0.121  -0.000   0.002  -0.004   1.975   0.019   0.002  -0.024
 -0.000  -0.109   0.000  -0.017  -0.020   0.048   0.018   0.021  -0.052   0.000  -0.000   0.002   0.019   1.988  -0.001   0.023
 -0.000   0.001  -0.000   0.001   0.025  -0.027  -0.001  -0.027   0.029  -0.000   0.002  -0.001   0.002  -0.001   1.997  -0.003
  0.000   0.168  -0.000   0.052   0.017  -0.098  -0.057  -0.018   0.106   0.002   0.000  -0.003  -0.024   0.023  -0.003   1.969
 -0.000  -0.090   0.000  -0.103  -0.027   0.027   0.112   0.030  -0.029  -0.004  -0.001   0.000   0.013  -0.014  -0.004   0.020
  0.000  -0.011  -0.000  -0.019  -0.017   0.031   0.021   0.018  -0.033  -0.001  -0.000   0.001  -0.005  -0.000  -0.003  -0.001
 -0.000   0.005   0.000   0.014   0.015  -0.016  -0.015  -0.016   0.017   0.000   0.000  -0.000   0.000  -0.009   0.000  -0.001
  0.000  -0.009  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.003   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.016  -0.021   0.033   0.017   0.023  -0.036  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.010  -0.016  -0.006  -0.010   0.018   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.002  -0.000  -0.009  -0.009   0.016   0.008   0.008  -0.013  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.013   0.014  -0.017  -0.010  -0.011   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.001
  0.000   0.001  -0.000   0.002  -0.004  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.009  -0.014  -0.007  -0.009   0.011   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000  -0.000   0.000  -0.001   0.007   0.002   0.000  -0.004  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.003  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.012   0.004   0.007  -0.009  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.003   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.765  -0.001  -0.166  -0.340   0.302   0.181   0.370  -0.330  -0.005  -0.010   0.009  -0.131   0.109  -0.013  -0.148
 -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
 -0.000  -0.166   0.000   0.046   0.063  -0.062  -0.050  -0.072   0.072   0.001   0.002  -0.002   0.054  -0.061   0.014   0.025
 -0.000  -0.340   0.001   0.063   0.140  -0.116  -0.072  -0.154   0.130   0.002   0.004  -0.003   0.035  -0.048  -0.045   0.071
  0.001   0.302  -0.001  -0.062  -0.116   0.130   0.072   0.130  -0.146  -0.002  -0.003   0.004  -0.066   0.031  -0.030  -0.092
  0.000   0.181  -0.001  -0.050  -0.072   0.072   0.054   0.082  -0.083  -0.001  -0.002   0.002  -0.059   0.066  -0.015  -0.027
  0.000   0.370  -0.001  -0.072  -0.154   0.130   0.082   0.169  -0.147  -0.002  -0.005   0.004  -0.038   0.053   0.049  -0.077
 -0.001  -0.330   0.001   0.072   0.130  -0.146  -0.083  -0.147   0.164   0.002   0.004  -0.005   0.072  -0.034   0.033   0.100
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.004   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.004
 -0.000  -0.131   0.001   0.054   0.035  -0.066  -0.059  -0.038   0.072   0.002   0.001  -0.002   0.015  -0.016   0.000   0.021
  0.000   0.109  -0.001  -0.061  -0.048   0.031   0.066   0.053  -0.034  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.018
 -0.000  -0.013   0.000   0.014  -0.045  -0.030  -0.015   0.049   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.006   0.000
 -0.001  -0.148   0.001   0.025   0.071  -0.092  -0.027  -0.077   0.100   0.001   0.003  -0.004   0.021  -0.018   0.000   0.019
  0.000   0.078  -0.001  -0.003  -0.023   0.062   0.003   0.025  -0.068   0.000  -0.001   0.002  -0.011   0.009   0.000  -0.012
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.006   0.000   0.002  -0.002
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.011  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.003  -0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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   0.001   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   0.000   0.001
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.001  -0.001  -0.002
 -0.001  -0.006   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.004   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.000  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
 -0.000  -0.001   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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
 -0.000  -0.000   0.000   0.001   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      0.0041: real time      0.0041
    FORNL :  cpu time      0.2470: real time      0.2476
    STRESS:  cpu time      2.7554: real time      2.7625
    FORCOR:  cpu time      0.4646: real time      0.4660
    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  1029.09042  1029.09042  1029.09042
  Ewald    1616.46110  1822.90465 -9166.20472  -193.18442  -792.08995 -1778.89345
  Hartree 24389.14359 24573.87631 15079.60620  -186.26065  -764.95244 -1641.07217
  E(xc)   -4579.29115 -4579.86661 -4579.60289     0.44381     0.01371     0.26841
  Local  -41433.85260-41816.64320-21330.63125   367.41517  1559.74589  3415.57185
  n-local   431.30405   436.97548   423.28740    -3.24633    -0.81618    -3.18710
  augment  3757.02373  3755.33356  3755.97695     2.64917    -0.59569     1.44568
  Kinetic 14790.63252 14778.30223 14788.51529    12.28825    -1.17698     5.97255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.51167    -0.02716     0.03740     0.10500     0.12835     0.10577
  in kB       0.36855    -0.01956     0.02694     0.07563     0.09245     0.07619
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2224.33
      direct lattice vectors                 reciprocal lattice vectors
    13.869047313  0.045688532  0.074381014     0.071970234  0.041301465 -0.000612755
    -6.896324756 12.017253972  0.000147040    -0.000271946  0.083057629 -0.000311251
     0.084611032  0.050197511 13.321317299    -0.000401851 -0.000231528  0.075071076

  length of vectors
    13.869322022 13.855456983 13.321680577     0.082981329  0.083058657  0.075072509


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.209E+03 -.202E+03 0.237E+03   -.212E+03 0.204E+03 -.228E+03   0.371E+01 -.184E+01 -.847E+01
   0.185E+02 -.177E+03 -.321E+03   -.801E+01 0.178E+03 0.321E+03   -.105E+02 -.965E+00 0.579E+00
   -.357E+02 -.341E+03 -.358E+03   0.405E+02 0.349E+03 0.360E+03   -.473E+01 -.823E+01 -.195E+01
   -.244E+03 0.235E+02 -.314E+03   0.238E+03 -.325E+02 0.317E+03   0.605E+01 0.893E+01 -.234E+01
   -.374E+03 0.120E+03 -.433E+03   0.363E+03 -.120E+03 0.432E+03   0.113E+02 0.628E+00 0.144E+01
   0.273E+03 -.162E+02 0.235E+03   -.282E+03 0.167E+02 -.238E+03   0.902E+01 -.428E+00 0.278E+01
   0.351E+03 -.283E+03 0.359E+03   -.360E+03 0.283E+03 -.360E+03   0.909E+01 -.392E+00 0.102E+01
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 -----------------------------------------------------------------------------------------------
   -.584E+01 0.164E+02 0.815E+01   -.134E-11 0.216E-11 0.610E-12   0.575E+01 -.164E+02 -.789E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19881      3.85720      3.57517        -0.007413     -0.035311      0.055027
     -1.50169     10.52705     10.47596         0.005435     -0.006023     -0.009430
      5.39059      6.67713      6.08852         0.057115     -0.025624      0.008515
      1.76144      5.49543     10.40088         0.037530     -0.019654      0.000358
      8.54751      1.56752      6.10632        -0.004563     -0.015943      0.023200
     -1.41795     10.74886      7.30664        -0.003510      0.041452      0.019866
      5.39084      6.65989      2.90029        -0.004732      0.020776     -0.014209
      1.54889      5.49927      7.28557         0.011709      0.016571      0.013678
      8.49313      1.41237      2.99411        -0.014989     -0.003181      0.017424
     -1.41608      2.69309      1.56343         0.046913      0.027075     -0.048608
     -1.41598      5.43084     10.49143         0.023883      0.029089      0.007086
      3.00497      8.22977      7.17475         0.005101     -0.000537      0.008361
      5.40986      1.55853      6.23089         0.011143     -0.017900      0.019362
     10.86531      0.21883     11.76726        -0.009477     -0.023783      0.009334
     10.02600      4.19721      2.79772        -0.004671      0.046701     -0.023076
     -2.89596      8.12438      7.14687         0.005647     -0.002905     -0.006241
      4.07300      3.94659      2.80565        -0.009924      0.002182      0.007988
      5.28860      9.42240      1.65731         0.013945      0.040854     -0.001270
     -3.67515     11.95086      1.52661         0.020556      0.008337     -0.017508
      1.49208     10.83338     10.65328        -0.003776     -0.003410      0.000686
      8.51761      9.32015     11.83039        -0.011837      0.002052      0.006941
      1.72147      2.77810     11.73272        -0.002212     -0.035636      0.027946
      8.42600      6.73256      6.24248         0.020009     -0.015927      0.029285
     -1.50132      5.34644      7.31141        -0.004395      0.021486      0.014789
      8.47009      9.34636      1.60774        -0.019163     -0.026098      0.017909
     -3.76857     12.03217     11.70501         0.008332     -0.010548     -0.018787
      5.47017      1.20154      3.00211        -0.041584     -0.037474     -0.021393
      5.39388      9.47250     11.77189        -0.024371     -0.002833     -0.038267
      3.13180      8.19499     10.41969         0.009064      0.027364      0.005765
     10.12830      4.12746      6.04271        -0.011886      0.002493     -0.016203
     -1.28220      2.65485     11.67150        -0.024299      0.031747     -0.019168
      1.58618     10.92046      7.38433         0.029742     -0.013641      0.005073
     -3.01289      7.97725     10.39472         0.005502     -0.001118     -0.010686
      1.60875      2.57056      1.65106        -0.000796      0.017972      0.013276
     10.86396      0.14640      1.70017         0.037556      0.009269      0.006095
      8.39337      6.76680      2.97503        -0.037610     -0.001467      0.033537
      3.79940      4.11779      6.03165        -0.010062      0.009246      0.008018
     11.68098      1.27417      2.30045        -0.006761     -0.041398     -0.007661
     -2.23857      9.16798     11.05442        -0.011071     -0.010857      0.012482
      0.23305      5.86411     10.67062        -0.022930      0.007563      0.020133
     -1.91885      6.65534      6.71177        -0.011652      0.023917     -0.002827
      1.82843      6.98822      6.83067        -0.004440      0.001312     -0.031327
      7.07868      1.96800      6.50898         0.019735      0.002292      0.029731
      4.92622     10.80474     11.25063        -0.019397      0.045791     -0.001232
      7.02920      9.70034      1.90816         0.002552     -0.003863      0.018554
     -4.81611     10.92530     11.55815        -0.027207      0.001665     -0.018280
      8.79020      2.93366      2.56216         0.007559     -0.010252     -0.030117
      4.55226      5.32104      6.62094        -0.006821     -0.002016     -0.002731
      5.00487      2.50527      2.35397         0.009680      0.023280      0.009247
      2.26175      9.24790     11.04645        -0.001340      0.045196      0.004545
      0.17530     10.85602      6.76925        -0.012826     -0.011709     -0.011167
      9.27681      5.19071      6.66421         0.005766     -0.009558      0.011621
      0.11912      2.59139     11.05439         0.011101      0.005659     -0.015071
      2.18236      1.20316      2.06243        -0.011696      0.021358      0.034380
      6.99361      6.72559      2.34875        -0.017368      0.032886     -0.034159
     11.49414      4.06197      2.01783         0.008468     -0.029327     -0.037438
     -2.56882     11.73917     10.77612         0.007515      0.003799      0.028012
     -1.91433      4.01006     11.34578         0.006895      0.005235      0.020528
     -2.26181      4.16083      6.56640         0.017277     -0.013900      0.020448
      4.51675      7.94840      6.45407        -0.016060     -0.013131      0.005094
      4.85297      0.16380      7.04829        -0.006230      0.002759     -0.000276
      4.60173      8.31197     11.02149        -0.009709      0.003362      0.002067
      4.74417      8.04190      2.47006         0.020589     -0.007507     -0.010172
     -2.16889     12.03445      2.39490        -0.033328     -0.009594     -0.019527
     -4.49416      7.96975      6.67088         0.007260      0.005767      0.003926
      2.36854      4.26161     11.18746        -0.036770     -0.021882      0.023210
      2.45941      3.69259      2.22476        -0.004656     -0.008973     -0.050929
      9.28259      0.10264     11.24531        -0.015038     -0.011418     -0.006205
      8.97371      8.19837      2.57461        -0.034189     -0.024038     -0.009049
      9.09258      0.27992      6.98299         0.007878      0.019219      0.009887
      2.30315      4.33150      6.40075        -0.010728     -0.001425      0.002760
     -4.48567      8.16553     10.75058        -0.007693      0.021420     -0.015488
      9.37518      0.32766      2.14803        -0.029501      0.013159     -0.010978
      0.20422      2.68974      2.21165        -0.005663      0.025586     -0.013179
     -0.13378     10.73397     11.21432         0.003425      0.010831      0.012634
     -2.49555      6.70037     11.02464         0.017363     -0.013965      0.001742
     -0.02331      5.04802      7.00375         0.005925     -0.007582      0.002897
      2.43583      9.83772      6.75651        -0.007613      0.005006     -0.003180
      4.30174      2.84965      6.67820         0.015715     -0.009376      0.009835
      6.83807      9.20300     11.41113         0.022905     -0.011262     -0.023310
      4.42962     10.82079      2.24131         0.019385     -0.033215     -0.021511
      2.58817      1.34057     11.23770        -0.010781      0.000389     -0.023980
      9.28188      5.73928      2.32900         0.042755      0.009409     -0.034763
      6.81111      6.61236      6.77566        -0.018352      0.002940      0.034390
      6.96414      0.96189      2.61848        -0.013342      0.014105      0.008666
     -2.06159      9.50743      6.57376         0.000698     -0.017771     -0.008036
      2.70581      6.79305     10.85490         0.013249      0.004692      0.042011
      4.74436      5.39059      2.20030         0.013309      0.005914     -0.019853
     11.72890      1.59767     11.14520        -0.008670     -0.048861      0.001374
     -4.46297     10.43523      1.85039        -0.026367     -0.014896      0.010149
      9.66994      2.72396      6.49375        -0.015620     -0.019928      0.007948
     -1.17203      2.46607     13.17392         0.003823     -0.021290     -0.003699
     -1.33803     10.43790      8.89593         0.004750     -0.013860      0.004818
     -1.78566      5.17212      8.77711         0.015202      0.004457     -0.017194
      3.25045      8.29051      8.92873        -0.014322      0.002430      0.008999
      5.29241      1.22595      4.49936         0.040582      0.006482     -0.026455
      5.13890      9.29354     13.25068        -0.007536     -0.005969     -0.005966
     -3.25942     12.07502     13.14082        -0.018917      0.056624     -0.016031
     10.27257      4.21315      4.55616         0.019659      0.003183     -0.003285
      5.48984      6.50708      4.48860        -0.016728     -0.003601      0.002937
     -2.77809      8.00330      8.91203         0.019708     -0.010839      0.038322
      1.97020      5.25619      8.80675        -0.015431      0.021066      0.013649
      3.88780      4.04312      4.53555        -0.008242      0.000520      0.004463
     10.90646      0.14854      0.19321         0.023797     -0.009085      0.030704
      8.63682      8.82384      0.19061         0.001783     -0.001466     -0.027285
      8.77657      1.16130      4.56050        -0.001296     -0.031259     -0.026524
      1.52929     10.81399      8.88003         0.007738      0.006089     -0.021902
      1.61011      2.66355      0.13460        -0.000438     -0.041493      0.036937
      8.39817      6.71607      4.46298         0.024774      0.025552     -0.032985
 -----------------------------------------------------------------------------------
    total drift:                               -0.085916      0.033064      0.260574


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41681394 eV

  energy  without entropy=    -1006.41681394  energy(sigma->0) =    -1006.41681394
 
 d Force = 0.2097089E-02[ 0.164E-02, 0.255E-02]  d Energy = 0.2117015E-02-0.199E-04
 d Force = 0.2384101E+01[ 0.238E+01, 0.238E+01]  d Ewald  = 0.4034455E+01-0.165E+01


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


    POTLOK:  cpu time      2.2793: real time      2.2851


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


 stress matrix after NEB project (eV)
      0.51167      0.10472      0.10577
      0.10500     -0.02716      0.12958
      0.10639      0.12835      0.03740
  FORCES: max atom, RMS     0.072778    0.034149
  FORCE total and by dimension    0.356528    0.057115
  Stress total and by dimension    0.584553    0.511666
 Conjugate gradient step on ions:
 trial-energy change:   -0.002117  1 .order   -0.002103   -0.002553   -0.001653
  (g-gl).g = 0.853E-02      g.g   = 0.820E-02  gl.gl    = 0.923E-02
 g(Force)  = 0.806E-02   g(Stress)= 0.133E-03 ortho     =-0.147E-03
 gamma     =   0.92503
 trial     =   0.31675
 opt step  =   0.78841  (harmonic =   0.89863) maximal distance =0.01358430
 next E    = -1006.418091   (d E  =  -0.00339)


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      43045.74 KBytes
  max/ min on nodes  :       1483.80        917.43

    ORTHCH:  cpu time      0.1722: real time      0.1726
    POTLOK:  cpu time      2.3255: real time      2.3318
    EDDIAG:  cpu time      0.5315: real time      0.5327
     LOOP+:  cpu time    347.6652: real time    348.6161


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.5465: real time      2.5536
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5558: real time      2.5629

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2343974E-01  (-0.7678632E+00)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734320 magnetization       0.0321651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64042.77604520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67197616
  PAW double counting   =     84739.35074683   -92172.94652840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.79339877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39337414 eV

  energy without entropy =    -1006.39337414  energy(sigma->0) =    -1006.39337414


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




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


    TRIAL :  cpu time      2.8572: real time      2.8650
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8582: real time      2.8662

 eigenvalue-minimisations  :  3420
 total energy-change (2. order) :-0.1914804E-01  (-0.1914804E-01)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734320 magnetization       0.0321651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64042.77604520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67197616
  PAW double counting   =     84739.35074683   -92172.94652840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.81254681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41252219 eV

  energy without entropy =    -1006.41252219  energy(sigma->0) =    -1006.41252219


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




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


    TRIAL :  cpu time      3.1385: real time      3.1470
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1395: real time      3.1483

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.2810478E-02  (-0.2810477E-02)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734320 magnetization       0.0321651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64042.77604520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67197616
  PAW double counting   =     84739.35074683   -92172.94652840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.81535729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41533266 eV

  energy without entropy =    -1006.41533266  energy(sigma->0) =    -1006.41533266


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0975: real time      3.1058
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0985: real time      3.1071

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.7552924E-04  (-0.7552785E-04)
 number of electron     771.0000170 magnetization       1.0000000
 augmentation part      164.1734320 magnetization       0.0321651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64042.77604520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67197616
  PAW double counting   =     84739.35074683   -92172.94652840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.81543282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41540819 eV

  energy without entropy =    -1006.41540819  energy(sigma->0) =    -1006.41540819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3544: real time      3.3635
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      3.4922: real time      3.5022

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1038591E-04  (-0.1038710E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1709054 magnetization       0.0342297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64042.77604520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67197616
  PAW double counting   =     84739.35074683   -92172.94652840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21614.81544321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41541858 eV

  energy without entropy =    -1006.41541858  energy(sigma->0) =    -1006.41541858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4130: real time      0.4140
    SETDIJ:  cpu time      1.7501: real time      1.7547
    TRIAL :  cpu time      1.8034: real time      1.8083
    CORREC:  cpu time      3.0430: real time      3.0515
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.1528: real time      7.1723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3303616E-03  (-0.4645358E-03)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1762617 magnetization       0.0344206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64032.08038060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.10333217
  PAW double counting   =     84751.41278324   -92185.17202435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.77933463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41574894 eV

  energy without entropy =    -1006.41574894  energy(sigma->0) =    -1006.41574894


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.8547: real time      1.8595
    TRIAL :  cpu time      1.8887: real time      1.8940
    CORREC:  cpu time      3.1538: real time      3.1623
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.5146: real time      7.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4569197E-03  (-0.1228271E-02)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1799623 magnetization       0.0354786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64033.23726728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15316964
  PAW double counting   =     84752.24715863   -92186.49631924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.18282284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41620586 eV

  energy without entropy =    -1006.41620586  energy(sigma->0) =    -1006.41620586


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4520
    SETDIJ:  cpu time      1.8867: real time      1.8916
    TRIAL :  cpu time      1.7108: real time      1.7155
    CORREC:  cpu time      3.0639: real time      3.0721
    CHARGE:  cpu time      0.1649: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.2780: real time      7.2979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103993E-02  (-0.4670990E-03)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1841386 magnetization       0.0350078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64036.73050090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38315246
  PAW double counting   =     84746.10694623   -92179.98043063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.29635224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41730985 eV

  energy without entropy =    -1006.41730985  energy(sigma->0) =    -1006.41730985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.8008: real time      1.8056
    TRIAL :  cpu time      1.7201: real time      1.7248
    CORREC:  cpu time      3.1596: real time      3.1684
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.2630: real time      7.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5110775E-03  (-0.2210919E-03)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1880833 magnetization       0.0341740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64038.33055103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48654084
  PAW double counting   =     84743.27109310   -92177.06132259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.88345649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41782093 eV

  energy without entropy =    -1006.41782093  energy(sigma->0) =    -1006.41782093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4181
    SETDIJ:  cpu time      1.8266: real time      1.8314
    TRIAL :  cpu time      1.7192: real time      1.7244
    CORREC:  cpu time      3.2103: real time      3.2190
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.3243: real time      7.3448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2249031E-03  (-0.1587385E-03)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1906879 magnetization       0.0334108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64038.83531908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51565742
  PAW double counting   =     84742.59021429   -92176.47594005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.31253365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41804583 eV

  energy without entropy =    -1006.41804583  energy(sigma->0) =    -1006.41804583


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      1.8993: real time      1.9040
    TRIAL :  cpu time      1.9787: real time      1.9845
    CORREC:  cpu time      3.1607: real time      3.1695
    CHARGE:  cpu time      0.1751: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      7.6673: real time      7.6887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411568E-03  (-0.2038081E-03)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1923067 magnetization       0.0331411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64038.49496593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49481086
  PAW double counting   =     84742.75819351   -92176.67556431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.60053636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41818699 eV

  energy without entropy =    -1006.41818699  energy(sigma->0) =    -1006.41818699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4710
    SETDIJ:  cpu time      1.8219: real time      1.8267
    TRIAL :  cpu time      1.7295: real time      1.7345
    CORREC:  cpu time      3.0743: real time      3.0825
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2352: real time      7.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587412E-03  (-0.8568356E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1883100 magnetization       0.0337105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64038.09410829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46371463
  PAW double counting   =     84743.78722644   -92177.79229798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.88275578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41834573 eV

  energy without entropy =    -1006.41834573  energy(sigma->0) =    -1006.41834573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4159
    SETDIJ:  cpu time      1.8482: real time      1.8532
    TRIAL :  cpu time      1.7082: real time      1.7131
    CORREC:  cpu time      3.1345: real time      3.1431
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2445: real time      7.2646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5508859E-04  (-0.4880992E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1827412 magnetization       0.0340848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.84195157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44494335
  PAW double counting   =     84744.60139645   -92178.50938374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.21328056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41840082 eV

  energy without entropy =    -1006.41840082  energy(sigma->0) =    -1006.41840082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4164
    SETDIJ:  cpu time      1.8116: real time      1.8163
    TRIAL :  cpu time      1.7043: real time      1.7089
    CORREC:  cpu time      3.1772: real time      3.1856
    CHARGE:  cpu time      0.1724: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.2815: real time      7.3017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2855295E-04  (-0.3554212E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1814330 magnetization       0.0337629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.63903180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43167456
  PAW double counting   =     84745.15387695   -92178.90838596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.55643837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41842937 eV

  energy without entropy =    -1006.41842937  energy(sigma->0) =    -1006.41842937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.9375: real time      1.9426
    TRIAL :  cpu time      1.8587: real time      1.8640
    CORREC:  cpu time      3.1553: real time      3.1637
    CHARGE:  cpu time      0.1730: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      7.5871: real time      7.6075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3620051E-04  (-0.5091456E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1771916 magnetization       0.0332750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.69044551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43325107
  PAW double counting   =     84745.30050121   -92179.07874289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.48290469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41846557 eV

  energy without entropy =    -1006.41846557  energy(sigma->0) =    -1006.41846557


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4866: real time      0.4880
    SETDIJ:  cpu time      1.8198: real time      1.8245
    TRIAL :  cpu time      1.7187: real time      1.7234
    CORREC:  cpu time      3.0664: real time      3.0747
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2302: real time      7.2499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5166794E-04  (-0.9239693E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1692869 magnetization       0.0331617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.51186178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42486033
  PAW double counting   =     84745.32413758   -92179.02735790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.72817071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41851724 eV

  energy without entropy =    -1006.41851724  energy(sigma->0) =    -1006.41851724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4169
    SETDIJ:  cpu time      1.8634: real time      1.8683
    TRIAL :  cpu time      1.7029: real time      1.7100
    CORREC:  cpu time      3.1015: real time      3.1099
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.2319: real time      7.2540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3817033E-04  (-0.9107283E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1709307 magnetization       0.0334054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.19165636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40708613
  PAW double counting   =     84745.54033193   -92179.22793247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.04625989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41855541 eV

  energy without entropy =    -1006.41855541  energy(sigma->0) =    -1006.41855541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4171: real time      0.4181
    SETDIJ:  cpu time      1.8334: real time      1.8382
    TRIAL :  cpu time      1.7164: real time      1.7214
    CORREC:  cpu time      3.1257: real time      3.1340
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.2395: real time      7.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9150647E-04  (-0.5456253E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1744865 magnetization       0.0338923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.20805269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40728622
  PAW double counting   =     84745.47359960   -92179.20046036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.99089493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41864692 eV

  energy without entropy =    -1006.41864692  energy(sigma->0) =    -1006.41864692


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4804: real time      0.4817
    SETDIJ:  cpu time      1.8559: real time      1.8606
    TRIAL :  cpu time      1.8906: real time      1.8961
    CORREC:  cpu time      3.1301: real time      3.1385
    CHARGE:  cpu time      0.1483: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.5063: real time      7.5272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5426582E-04  (-0.2228457E-04)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1762336 magnetization       0.0339845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.15155205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40441314
  PAW double counting   =     84745.14949140   -92178.91656845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.00436047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870118 eV

  energy without entropy =    -1006.41870118  energy(sigma->0) =    -1006.41870118


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5004: real time      0.5016
    SETDIJ:  cpu time      1.8476: real time      1.8525
    TRIAL :  cpu time      1.7376: real time      1.7426
    CORREC:  cpu time      3.0864: real time      3.0947
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3107: real time      7.3307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890829E-04  (-0.3695549E-05)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1763325 magnetization       0.0338995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.12913060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40359443
  PAW double counting   =     84744.93982020   -92178.71074116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.02213820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41872009 eV

  energy without entropy =    -1006.41872009  energy(sigma->0) =    -1006.41872009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4197: real time      0.4207
    SETDIJ:  cpu time      1.8307: real time      1.8354
    TRIAL :  cpu time      1.7057: real time      1.7106
    CORREC:  cpu time      3.2221: real time      3.2307
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3281: real time      7.3479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2210785E-05  (-0.1625759E-05)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1762056 magnetization       0.0338404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.14699444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40465362
  PAW double counting   =     84744.90203149   -92178.66545917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.01282462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871788 eV

  energy without entropy =    -1006.41871788  energy(sigma->0) =    -1006.41871788


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4636
    SETDIJ:  cpu time      1.8567: real time      1.8616
    TRIAL :  cpu time      1.7055: real time      1.7102
    CORREC:  cpu time      3.0934: real time      3.1017
    CHARGE:  cpu time      0.1522: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.2710: real time      7.2913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6708142E-06  (-0.9141673E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1761249 magnetization       0.0338075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.16287700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40558802
  PAW double counting   =     84744.89208358   -92178.64824851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.00513855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871721 eV

  energy without entropy =    -1006.41871721  energy(sigma->0) =    -1006.41871721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4792: real time      0.4804
    SETDIJ:  cpu time      1.8354: real time      1.8402
    TRIAL :  cpu time      1.8718: real time      1.8770
    CORREC:  cpu time      3.2160: real time      3.2246
    CHARGE:  cpu time      0.1735: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time      7.5770: real time      7.5975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9284122E-06  (-0.7040547E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1760652 magnetization       0.0337846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.17402581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40625650
  PAW double counting   =     84744.88368235   -92178.63479204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.99971253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871628 eV

  energy without entropy =    -1006.41871628  energy(sigma->0) =    -1006.41871628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4928: real time      0.4942
    SETDIJ:  cpu time      1.8075: real time      1.8121
    TRIAL :  cpu time      1.8273: real time      1.8326
    CORREC:  cpu time      3.0753: real time      3.0836
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3424: real time      7.3622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9302748E-06  (-0.6053101E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1760175 magnetization       0.0337672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.18348022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40682478
  PAW double counting   =     84744.87617165   -92178.62331524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.99479157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871535 eV

  energy without entropy =    -1006.41871535  energy(sigma->0) =    -1006.41871535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4209
    SETDIJ:  cpu time      1.8223: real time      1.8270
    TRIAL :  cpu time      1.7131: real time      1.7178
    CORREC:  cpu time      3.1125: real time      3.1211
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.2140: real time      7.2338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8509087E-06  (-0.5490947E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1759779 magnetization       0.0337531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.19203683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40733957
  PAW double counting   =     84744.86912166   -92178.61292846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.99008568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871450 eV

  energy without entropy =    -1006.41871450  energy(sigma->0) =    -1006.41871450


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4821: real time      0.4832
    SETDIJ:  cpu time      1.8446: real time      1.8494
    TRIAL :  cpu time      1.7187: real time      1.7237
    CORREC:  cpu time      3.0996: real time      3.1079
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.2846: real time      7.3045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7435010E-06  (-0.5118771E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1759441 magnetization       0.0337415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.20001158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40781970
  PAW double counting   =     84744.86234986   -92178.60323979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.98550719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871376 eV

  energy without entropy =    -1006.41871376  energy(sigma->0) =    -1006.41871376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4819
    SETDIJ:  cpu time      1.8395: real time      1.8441
    TRIAL :  cpu time      1.7890: real time      1.7941
    CORREC:  cpu time      3.2171: real time      3.2257
    CHARGE:  cpu time      0.1663: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.4937: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6390765E-06  (-0.4859045E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1759147 magnetization       0.0337317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.20754226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40827335
  PAW double counting   =     84744.85577721   -92178.59406893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.98102773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871312 eV

  energy without entropy =    -1006.41871312  energy(sigma->0) =    -1006.41871312


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4350
    SETDIJ:  cpu time      1.8304: real time      1.8352
    TRIAL :  cpu time      1.7915: real time      1.7967
    CORREC:  cpu time      3.0996: real time      3.1078
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2950: real time      7.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5523907E-06  (-0.4693059E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1758885 magnetization       0.0337232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.21469994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40870492
  PAW double counting   =     84744.84935116   -92178.58529396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.97664998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871257 eV

  energy without entropy =    -1006.41871257  energy(sigma->0) =    -1006.41871257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4156: real time      0.4166
    SETDIJ:  cpu time      1.8128: real time      1.8175
    TRIAL :  cpu time      1.8159: real time      1.8211
    CORREC:  cpu time      3.0696: real time      3.0778
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.2667: real time      7.2865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4903704E-06  (-0.4626864E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1758644 magnetization       0.0337156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.22154674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40911840
  PAW double counting   =     84744.84299561   -92178.57678039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.97237420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871208 eV

  energy without entropy =    -1006.41871208  energy(sigma->0) =    -1006.41871208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4840
    SETDIJ:  cpu time      1.8076: real time      1.8121
    TRIAL :  cpu time      1.7078: real time      1.7127
    CORREC:  cpu time      3.0967: real time      3.1050
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2335: real time      7.2533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4452304E-06  (-0.4635886E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1758412 magnetization       0.0337087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.22812876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40951704
  PAW double counting   =     84744.83663573   -92178.56838923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.96822165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871163 eV

  energy without entropy =    -1006.41871163  energy(sigma->0) =    -1006.41871163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4156: real time      0.4168
    SETDIJ:  cpu time      1.8175: real time      1.8222
    TRIAL :  cpu time      1.7848: real time      1.7897
    CORREC:  cpu time      3.2111: real time      3.2200
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3688: real time      7.3892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3877794E-06  (-0.4692336E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1758184 magnetization       0.0337023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.23451079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40990504
  PAW double counting   =     84744.83018415   -92178.55998006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.96418483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871124 eV

  energy without entropy =    -1006.41871124  energy(sigma->0) =    -1006.41871124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4192: real time      0.4202
    SETDIJ:  cpu time      1.8373: real time      1.8421
    TRIAL :  cpu time      1.9006: real time      1.9060
    CORREC:  cpu time      3.1466: real time      3.1552
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4431: real time      7.4633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3247260E-06  (-0.4773951E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1757956 magnetization       0.0336963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.24074249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41028531
  PAW double counting   =     84744.82362147   -92178.55150435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.96024609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871092 eV

  energy without entropy =    -1006.41871092  energy(sigma->0) =    -1006.41871092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4188: real time      0.4200
    SETDIJ:  cpu time      1.8415: real time      1.8463
    TRIAL :  cpu time      1.7154: real time      1.7200
    CORREC:  cpu time      3.1132: real time      3.1215
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2278: real time      7.2477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2617890E-06  (-0.4885653E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1757723 magnetization       0.0336909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.24686060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41065977
  PAW double counting   =     84744.81695212   -92178.54295023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.95638696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871066 eV

  energy without entropy =    -1006.41871066  energy(sigma->0) =    -1006.41871066


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4680
    SETDIJ:  cpu time      1.8294: real time      1.8341
    TRIAL :  cpu time      1.7049: real time      1.7133
    CORREC:  cpu time      3.0904: real time      3.0988
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2300: real time      7.2535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2008892E-06  (-0.5041210E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1757482 magnetization       0.0336859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.25291433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41103126
  PAW double counting   =     84744.81016953   -92178.53429197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.95258017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871046 eV

  energy without entropy =    -1006.41871046  energy(sigma->0) =    -1006.41871046


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4174
    SETDIJ:  cpu time      1.8223: real time      1.8271
    TRIAL :  cpu time      1.8219: real time      1.8271
    CORREC:  cpu time      3.2233: real time      3.2319
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.4351: real time      7.4554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1350563E-06  (-0.5217149E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1757230 magnetization       0.0336814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.25898627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41140447
  PAW double counting   =     84744.80326180   -92178.52550066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.94876491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871032 eV

  energy without entropy =    -1006.41871032  energy(sigma->0) =    -1006.41871032


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4271: real time      0.4284
    SETDIJ:  cpu time      1.8657: real time      1.8704
    TRIAL :  cpu time      1.8454: real time      1.8506
    CORREC:  cpu time      3.1849: real time      3.1936
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4618: real time      7.4825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6539631E-07  (-0.5366256E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1756961 magnetization       0.0336773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.26510955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41178134
  PAW double counting   =     84744.79624340   -92178.51657518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.94492551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871026 eV

  energy without entropy =    -1006.41871026  energy(sigma->0) =    -1006.41871026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4159: real time      0.4169
    SETDIJ:  cpu time      1.8460: real time      1.8508
    TRIAL :  cpu time      1.7057: real time      1.7106
    CORREC:  cpu time      3.0708: real time      3.0791
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.1774: real time      7.1971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3637979E-09  (-0.5455906E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1756676 magnetization       0.0336738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.27125331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41215998
  PAW double counting   =     84744.78918732   -92178.50758616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.94109333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871026 eV

  energy without entropy =    -1006.41871026  energy(sigma->0) =    -1006.41871026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4160
    SETDIJ:  cpu time      1.8411: real time      1.8459
    TRIAL :  cpu time      1.7508: real time      1.7558
    CORREC:  cpu time      3.0852: real time      3.0935
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2315: real time      7.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5109177E-07  (-0.5489185E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1756374 magnetization       0.0336707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.27734863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41253623
  PAW double counting   =     84744.78220113   -92178.49865491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93731936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871031 eV

  energy without entropy =    -1006.41871031  energy(sigma->0) =    -1006.41871031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4162
    SETDIJ:  cpu time      1.8530: real time      1.8577
    TRIAL :  cpu time      2.0075: real time      2.0132
    CORREC:  cpu time      3.3034: real time      3.3125
    CHARGE:  cpu time      0.1569: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.7369: real time      7.7581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8355710E-07  (-0.5478688E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1756055 magnetization       0.0336679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.28333250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41290624
  PAW double counting   =     84744.77537625   -92178.48988157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93365405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871039 eV

  energy without entropy =    -1006.41871039  energy(sigma->0) =    -1006.41871039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4239: real time      0.4249
    SETDIJ:  cpu time      1.8346: real time      1.8394
    TRIAL :  cpu time      1.9015: real time      1.9069
    CORREC:  cpu time      3.1608: real time      3.1694
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4598: real time      7.4799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043518E-06  (-0.5416389E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1755719 magnetization       0.0336655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.28916062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41326736
  PAW double counting   =     84744.76878436   -92178.48134077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.93013606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871050 eV

  energy without entropy =    -1006.41871050  energy(sigma->0) =    -1006.41871050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4163: real time      0.4176
    SETDIJ:  cpu time      1.8548: real time      1.8597
    TRIAL :  cpu time      1.7059: real time      1.7105
    CORREC:  cpu time      3.0849: real time      3.0932
    CHARGE:  cpu time      0.1377: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2012: real time      7.2209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138687E-06  (-0.5300621E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1755370 magnetization       0.0336633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.29478445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41361658
  PAW double counting   =     84744.76249652   -92178.47311161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.92680289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871061 eV

  energy without entropy =    -1006.41871061  energy(sigma->0) =    -1006.41871061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4139: real time      0.4149
    SETDIJ:  cpu time      1.8384: real time      1.8432
    TRIAL :  cpu time      1.8337: real time      1.8390
    CORREC:  cpu time      3.0902: real time      3.0986
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3159: real time      7.3357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091539E-06  (-0.5148048E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1755008 magnetization       0.0336612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.30016674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41395155
  PAW double counting   =     84744.75657514   -92178.46527102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.92367489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871072 eV

  energy without entropy =    -1006.41871072  energy(sigma->0) =    -1006.41871072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4161: real time      0.4171
    SETDIJ:  cpu time      1.8177: real time      1.8225
    TRIAL :  cpu time      1.8350: real time      1.8403
    CORREC:  cpu time      3.2218: real time      3.2306
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.4467: real time      7.4669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9452924E-07  (-0.4968613E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1754636 magnetization       0.0336594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.30528722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41427095
  PAW double counting   =     84744.75105748   -92178.45786022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.92076704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871081 eV

  energy without entropy =    -1006.41871081  energy(sigma->0) =    -1006.41871081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4601
    SETDIJ:  cpu time      1.8194: real time      1.8242
    TRIAL :  cpu time      1.9637: real time      1.9691
    CORREC:  cpu time      3.1943: real time      3.2027
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.5755: real time      7.5959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7364724E-07  (-0.4770911E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1754254 magnetization       0.0336577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.31013473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41457411
  PAW double counting   =     84744.74595573   -92178.45089784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.91808340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871089 eV

  energy without entropy =    -1006.41871089  energy(sigma->0) =    -1006.41871089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4146: real time      0.4156
    SETDIJ:  cpu time      1.8372: real time      1.8420
    TRIAL :  cpu time      1.7026: real time      1.7076
    CORREC:  cpu time      3.0922: real time      3.1005
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.1858: real time      7.2054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4697358E-07  (-0.4562815E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1753864 magnetization       0.0336560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.31471021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41486101
  PAW double counting   =     84744.74127564   -92178.44439023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.91562238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871093 eV

  energy without entropy =    -1006.41871093  energy(sigma->0) =    -1006.41871093


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4170: real time      0.4182
    SETDIJ:  cpu time      1.8269: real time      1.8315
    TRIAL :  cpu time      1.8846: real time      1.8899
    CORREC:  cpu time      3.0951: real time      3.1034
    CHARGE:  cpu time      0.1391: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3638: real time      7.3841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802982E-07  (-0.4351176E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1753465 magnetization       0.0336544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.31903355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41513263
  PAW double counting   =     84744.73702164   -92178.43833773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.91336918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871095 eV

  energy without entropy =    -1006.41871095  energy(sigma->0) =    -1006.41871095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4159
    SETDIJ:  cpu time      1.8358: real time      1.8406
    TRIAL :  cpu time      1.7846: real time      1.7898
    CORREC:  cpu time      3.3014: real time      3.3103
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.4946: real time      7.5150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9735231E-08  (-0.4137616E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1753057 magnetization       0.0336529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.32313432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41539058
  PAW double counting   =     84744.73318271   -92178.43272142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.91130373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871094 eV

  energy without entropy =    -1006.41871094  energy(sigma->0) =    -1006.41871094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4676
    SETDIJ:  cpu time      1.8464: real time      1.8510
    TRIAL :  cpu time      1.8976: real time      1.9029
    CORREC:  cpu time      3.1946: real time      3.2034
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5443: real time      7.5650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3671448E-07  (-0.3939528E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1752640 magnetization       0.0336515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.32704083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41563636
  PAW double counting   =     84744.72974298   -92178.42751806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90940659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871090 eV

  energy without entropy =    -1006.41871090  energy(sigma->0) =    -1006.41871090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4167: real time      0.4176
    SETDIJ:  cpu time      1.8125: real time      1.8172
    TRIAL :  cpu time      1.7033: real time      1.7082
    CORREC:  cpu time      3.0872: real time      3.0956
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1590: real time      7.1784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5948823E-07  (-0.3762387E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1752212 magnetization       0.0336502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.33078649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41587189
  PAW double counting   =     84744.72667407   -92178.42268801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90765755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871085 eV

  energy without entropy =    -1006.41871085  energy(sigma->0) =    -1006.41871085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4175
    SETDIJ:  cpu time      1.8282: real time      1.8330
    TRIAL :  cpu time      1.7623: real time      1.7673
    CORREC:  cpu time      3.1258: real time      3.1342
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2713: real time      7.2914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7657218E-07  (-0.3599116E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1751775 magnetization       0.0336489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.33440756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41609932
  PAW double counting   =     84744.72394469   -92178.41819119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90603128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871077 eV

  energy without entropy =    -1006.41871077  energy(sigma->0) =    -1006.41871077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4163
    SETDIJ:  cpu time      1.8270: real time      1.8315
    TRIAL :  cpu time      1.7722: real time      1.7773
    CORREC:  cpu time      3.1849: real time      3.1934
    CHARGE:  cpu time      0.1609: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.3609: real time      7.3815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8800998E-07  (-0.3440452E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1751329 magnetization       0.0336476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.33792478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41631984
  PAW double counting   =     84744.72152816   -92178.41399897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90451018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871068 eV

  energy without entropy =    -1006.41871068  energy(sigma->0) =    -1006.41871068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4872: real time      0.4884
    SETDIJ:  cpu time      1.8095: real time      1.8142
    TRIAL :  cpu time      1.8049: real time      1.8101
    CORREC:  cpu time      3.2230: real time      3.2316
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.4642: real time      7.4845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9652285E-07  (-0.3270202E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1750880 magnetization       0.0336465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.34134464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41653387
  PAW double counting   =     84744.71939754   -92178.41008801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90308459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871058 eV

  energy without entropy =    -1006.41871058  energy(sigma->0) =    -1006.41871058


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4151: real time      0.4161
    SETDIJ:  cpu time      1.8331: real time      1.8379
    TRIAL :  cpu time      1.7213: real time      1.7263
    CORREC:  cpu time      3.1067: real time      3.1151
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2149: real time      7.2345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1047592E-06  (-0.3090540E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1750432 magnetization       0.0336454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.34465508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41674068
  PAW double counting   =     84744.71754023   -92178.40645800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90175356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871048 eV

  energy without entropy =    -1006.41871048  energy(sigma->0) =    -1006.41871048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4171
    SETDIJ:  cpu time      1.8581: real time      1.8629
    TRIAL :  cpu time      1.7803: real time      1.7851
    CORREC:  cpu time      3.1384: real time      3.1468
    CHARGE:  cpu time      0.1375: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3309: real time      7.3512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1136650E-06  (-0.2910573E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1749989 magnetization       0.0336443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.34784316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41693941
  PAW double counting   =     84744.71594377   -92178.40311435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.90051128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871037 eV

  energy without entropy =    -1006.41871037  energy(sigma->0) =    -1006.41871037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4156: real time      0.4166
    SETDIJ:  cpu time      1.8541: real time      1.8589
    TRIAL :  cpu time      1.7781: real time      1.7832
    CORREC:  cpu time      3.1668: real time      3.1753
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3603: real time      7.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1227745E-06  (-0.2742917E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1749556 magnetization       0.0336433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.35089696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41712942
  PAW double counting   =     84744.71458878   -92178.40004872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89935801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871024 eV

  energy without entropy =    -1006.41871024  energy(sigma->0) =    -1006.41871024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4914: real time      0.4925
    SETDIJ:  cpu time      1.8555: real time      1.8603
    TRIAL :  cpu time      1.7699: real time      1.7750
    CORREC:  cpu time      3.1357: real time      3.1442
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3979: real time      7.4183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1305161E-06  (-0.2585185E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1749133 magnetization       0.0336423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.35382120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41731102
  PAW double counting   =     84744.71343735   -92178.39723434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89827818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41871011 eV

  energy without entropy =    -1006.41871011  energy(sigma->0) =    -1006.41871011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4279: real time      0.4292
    SETDIJ:  cpu time      1.8073: real time      1.8120
    TRIAL :  cpu time      1.7251: real time      1.7298
    CORREC:  cpu time      3.0758: real time      3.0841
    CHARGE:  cpu time      0.1392: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.1766: real time      7.1965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377339E-06  (-0.2437335E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1748721 magnetization       0.0336413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.35661714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41748430
  PAW double counting   =     84744.71246140   -92178.39464251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89727126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870997 eV

  energy without entropy =    -1006.41870997  energy(sigma->0) =    -1006.41870997


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4165
    SETDIJ:  cpu time      1.8506: real time      1.8554
    TRIAL :  cpu time      1.7578: real time      1.7629
    CORREC:  cpu time      3.1842: real time      3.1927
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.3475: real time      7.3749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1431326E-06  (-0.2290182E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1748323 magnetization       0.0336404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.35930358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41765036
  PAW double counting   =     84744.71162936   -92178.39224750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89631371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870983 eV

  energy without entropy =    -1006.41870983  energy(sigma->0) =    -1006.41870983


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4149: real time      0.4159
    SETDIJ:  cpu time      1.8517: real time      1.8565
    TRIAL :  cpu time      1.7130: real time      1.7179
    CORREC:  cpu time      3.1294: real time      3.1379
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2485: real time      7.2681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1473818E-06  (-0.2151975E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1747940 magnetization       0.0336395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.36187447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41780887
  PAW double counting   =     84744.71092294   -92178.39003195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89541030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870968 eV

  energy without entropy =    -1006.41870968  energy(sigma->0) =    -1006.41870968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4240
    SETDIJ:  cpu time      2.0081: real time      2.0134
    TRIAL :  cpu time      1.7896: real time      1.7944
    CORREC:  cpu time      3.1724: real time      3.1812
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.5425: real time      7.5633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1515000E-06  (-0.2024421E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1747571 magnetization       0.0336387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.36433264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41796004
  PAW double counting   =     84744.71032095   -92178.38798131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89455181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870953 eV

  energy without entropy =    -1006.41870953  energy(sigma->0) =    -1006.41870953


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4734
    SETDIJ:  cpu time      1.8498: real time      1.8546
    TRIAL :  cpu time      1.7134: real time      1.7183
    CORREC:  cpu time      3.0976: real time      3.1059
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2726: real time      7.2922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1548469E-06  (-0.1911316E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1747217 magnetization       0.0336379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.36667931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41810398
  PAW double counting   =     84744.70981183   -92178.38608372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89373740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870938 eV

  energy without entropy =    -1006.41870938  energy(sigma->0) =    -1006.41870938


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4179: real time      0.4189
    SETDIJ:  cpu time      1.8049: real time      1.8096
    TRIAL :  cpu time      1.7260: real time      1.7311
    CORREC:  cpu time      3.2095: real time      3.2181
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2973: real time      7.3171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1557491E-06  (-0.1808685E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1746878 magnetization       0.0336371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.36892550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41824146
  PAW double counting   =     84744.70938162   -92178.38432185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89296019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870922 eV

  energy without entropy =    -1006.41870922  energy(sigma->0) =    -1006.41870922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4178: real time      0.4191
    SETDIJ:  cpu time      1.8236: real time      1.8284
    TRIAL :  cpu time      1.8168: real time      1.8217
    CORREC:  cpu time      3.1332: real time      3.1419
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3327: real time      7.3529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1550361E-06  (-0.1713597E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1746552 magnetization       0.0336363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.37107771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41837291
  PAW double counting   =     84744.70901742   -92178.38267959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89221733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870907 eV

  energy without entropy =    -1006.41870907  energy(sigma->0) =    -1006.41870907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4162: real time      0.4172
    SETDIJ:  cpu time      1.8301: real time      1.8349
    TRIAL :  cpu time      1.9000: real time      1.9054
    CORREC:  cpu time      3.1695: real time      3.1780
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.4773: real time      7.4974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1537264E-06  (-0.1629570E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1746238 magnetization       0.0336356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.37314161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41849867
  PAW double counting   =     84744.70870979   -92178.38114623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89150478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870891 eV

  energy without entropy =    -1006.41870891  energy(sigma->0) =    -1006.41870891


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4829: real time      0.4843
    SETDIJ:  cpu time      1.8252: real time      1.8300
    TRIAL :  cpu time      1.7083: real time      1.7130
    CORREC:  cpu time      3.0915: real time      3.0998
    CHARGE:  cpu time      0.1381: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.2475: real time      7.2674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1507869E-06  (-0.1554706E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1745936 magnetization       0.0336349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.37512799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41861943
  PAW double counting   =     84744.70844938   -92178.37970694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89081789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870876 eV

  energy without entropy =    -1006.41870876  energy(sigma->0) =    -1006.41870876


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4192
    SETDIJ:  cpu time      1.8434: real time      1.8483
    TRIAL :  cpu time      1.7136: real time      1.7183
    CORREC:  cpu time      3.1092: real time      3.1179
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.2238: real time      7.2435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1466105E-06  (-0.1486050E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1745645 magnetization       0.0336342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.37704443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41873579
  PAW double counting   =     84744.70823089   -92178.37835233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89015378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870862 eV

  energy without entropy =    -1006.41870862  energy(sigma->0) =    -1006.41870862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4165: real time      0.4175
    SETDIJ:  cpu time      1.8710: real time      1.8759
    TRIAL :  cpu time      1.7075: real time      1.7124
    CORREC:  cpu time      3.1022: real time      3.1105
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.2476: real time      7.2676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1418812E-06  (-0.1421149E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1745365 magnetization       0.0336335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.37889612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41884805
  PAW double counting   =     84744.70804671   -92178.37707222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88951014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870847 eV

  energy without entropy =    -1006.41870847  energy(sigma->0) =    -1006.41870847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8275: real time      1.8322
    TRIAL :  cpu time      1.8809: real time      1.8863
    CORREC:  cpu time      3.2011: real time      3.2096
    CHARGE:  cpu time      0.1490: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.5223: real time      7.5429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1369772E-06  (-0.1360467E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1745095 magnetization       0.0336329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.38068555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41895639
  PAW double counting   =     84744.70789039   -92178.37585931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88888550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870834 eV

  energy without entropy =    -1006.41870834  energy(sigma->0) =    -1006.41870834


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4862: real time      0.4874
    SETDIJ:  cpu time      1.8339: real time      1.8387
    TRIAL :  cpu time      1.7147: real time      1.7197
    CORREC:  cpu time      3.1041: real time      3.1124
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2780: real time      7.2978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1320586E-06  (-0.1303040E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1744834 magnetization       0.0336323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.38241547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41906096
  PAW double counting   =     84744.70775773   -92178.37470794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88827872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870821 eV

  energy without entropy =    -1006.41870821  energy(sigma->0) =    -1006.41870821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4158: real time      0.4167
    SETDIJ:  cpu time      1.8362: real time      1.8410
    TRIAL :  cpu time      1.7001: real time      1.7050
    CORREC:  cpu time      3.0946: real time      3.1029
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      7.2110: real time      7.2308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1268927E-06  (-0.1248414E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1744584 magnetization       0.0336317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.38408787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41916192
  PAW double counting   =     84744.70764688   -92178.37361500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88768925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870808 eV

  energy without entropy =    -1006.41870808  energy(sigma->0) =    -1006.41870808


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4155: real time      0.4167
    SETDIJ:  cpu time      1.8493: real time      1.8539
    TRIAL :  cpu time      1.7045: real time      1.7094
    CORREC:  cpu time      3.1586: real time      3.1671
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.2765: real time      7.2966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1220324E-06  (-0.1198817E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1744343 magnetization       0.0336312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.38570475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41925940
  PAW double counting   =     84744.70755281   -92178.37257491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88711574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870796 eV

  energy without entropy =    -1006.41870796  energy(sigma->0) =    -1006.41870796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4855
    SETDIJ:  cpu time      1.8330: real time      1.8378
    TRIAL :  cpu time      1.9815: real time      1.9871
    CORREC:  cpu time      3.2090: real time      3.2176
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.6702: real time      7.6911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1168519E-06  (-0.1152145E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1744110 magnetization       0.0336307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.38726969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41935361
  PAW double counting   =     84744.70747141   -92178.37158049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88655793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870784 eV

  energy without entropy =    -1006.41870784  energy(sigma->0) =    -1006.41870784


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4889
    SETDIJ:  cpu time      1.8499: real time      1.8545
    TRIAL :  cpu time      1.7856: real time      1.7908
    CORREC:  cpu time      3.0892: real time      3.0974
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3515: real time      7.3715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1119333E-06  (-0.1109579E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1743885 magnetization       0.0336301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.38878601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41944476
  PAW double counting   =     84744.70739950   -92178.37062754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88601367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870773 eV

  energy without entropy =    -1006.41870773  energy(sigma->0) =    -1006.41870773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4164: real time      0.4177
    SETDIJ:  cpu time      1.8197: real time      1.8245
    TRIAL :  cpu time      1.8242: real time      1.8294
    CORREC:  cpu time      3.1089: real time      3.1173
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.3161: real time      7.3362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1067820E-06  (-0.1069858E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1743668 magnetization       0.0336297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.39025868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41953315
  PAW double counting   =     84744.70733647   -92178.36971309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88548072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870762 eV

  energy without entropy =    -1006.41870762  energy(sigma->0) =    -1006.41870762


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4542
    SETDIJ:  cpu time      1.8359: real time      1.8407
    TRIAL :  cpu time      1.7154: real time      1.7204
    CORREC:  cpu time      3.0808: real time      3.0890
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.2341: real time      7.2540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1016597E-06  (-0.1031949E-06)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1743459 magnetization       0.0336292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.39168994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41961892
  PAW double counting   =     84744.70728122   -92178.36883439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88495857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870752 eV

  energy without entropy =    -1006.41870752  energy(sigma->0) =    -1006.41870752


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4819: real time      0.4834
    SETDIJ:  cpu time      1.8308: real time      1.8354
    TRIAL :  cpu time      1.8224: real time      1.8276
    CORREC:  cpu time      3.2164: real time      3.2249
    EDDIAG:  cpu time      0.4818: real time      0.4833
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.9823: real time      8.0043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9658106E-07  (-0.9968809E-07)
 number of electron     771.0000187 magnetization       1.0000000
 augmentation part      164.1743256 magnetization       0.0336288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1029.32246529
  Ewald energy   TEWEN  =     -5732.49943165
  -Hartree energ DENC   =    -64037.39308176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41970218
  PAW double counting   =     84744.70723205   -92178.36798877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.88444637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41870742 eV

  energy without entropy =    -1006.41870742  energy(sigma->0) =    -1006.41870742


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0379


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.5496       2 -52.8068       3 -52.0606       4 -52.4834       5 -53.3417
       6 -52.1416       7 -52.2904       8 -53.1964       9 -53.4600      10-104.5563
      11-105.3487      12-105.1201      13-105.1166      14-104.7245      15-105.0518
      16-104.4616      17-105.2215      18-105.5433      19-105.7950      20-104.5989
      21-106.0682      22-105.0606      23-104.4793      24 -85.6460      25 -85.5709
      26 -85.1237      27 -85.0841      28 -85.3819      29 -85.4259      30 -85.6385
      31 -84.2822      32 -85.0746      33 -84.9226      34 -84.4202      35 -84.8731
      36 -85.4147      37 -85.0983      38-124.8603      39-125.7675      40-124.0561
      41-125.3088      42-124.2425      43-124.2681      44-125.2144      45-125.5711
      46-125.4247      47-125.0164      48-125.5759      49-125.2041      50-125.2065
      51-125.5586      52-125.3262      53-124.6034      54-124.8882      55-125.8717
      56-122.5928      57-125.7809      58-124.6287      59-126.7755      60-123.6101
      61-123.6182      62-126.5934      63-123.8609      64-125.1264      65-122.3477
      66-123.7663      67-124.6341      68-122.4755      69-126.6765      70-125.8039
      71-125.7935      72-125.2239      73-125.8163      74-124.5659      75-123.8864
      76-125.0047      77-126.2466      78-125.0510      79-125.0748      80-125.5389
      81-125.0432      82-125.0829      83-125.2939      84-123.4958      85-125.9642
      86-123.5606      87-125.8610      88-123.8427      89-124.5350      90-125.6106
      91-126.2460      92-124.5969      93-124.7945      94-125.5042      95-125.3447
      96-125.1232      97-125.4648      98-125.3329      99-125.4929     100-124.5812
     101-124.9691     102-124.9729     103-125.1852     104-124.9910     105-125.6480
     106-125.3911     107-125.0573     108-124.7747     109-125.2623
 
 
 
 E-fermi :   1.2298     XC(G=0):  -6.8409     alpha+bet : -6.3238

 Fermi energy:         1.2297734599

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4087      1.00000
      2    -139.2879      1.00000
      3    -139.1411      1.00000
      4    -138.7424      1.00000
      5    -138.4224      1.00000
      6    -138.2241      1.00000
      7    -138.0752      1.00000
      8    -137.9935      1.00000
      9    -113.9023      1.00000
     10    -106.8919      1.00000
     11    -106.6202      1.00000
     12    -106.3691      1.00000
     13    -106.1731      1.00000
     14    -106.0436      1.00000
     15    -105.9442      1.00000
     16    -105.9399      1.00000
     17    -105.8850      1.00000
     18    -105.8765      1.00000
     19    -105.5483      1.00000
     20    -105.4204      1.00000
     21    -105.3781      1.00000
     22    -105.3024      1.00000
     23    -105.2854      1.00000
     24     -93.6465      1.00000
     25     -93.6314      1.00000
     26     -93.6047      1.00000
     27     -93.5355      1.00000
     28     -93.5203      1.00000
     29     -93.4616      1.00000
     30     -93.3963      1.00000
     31     -93.3604      1.00000
     32     -93.3166      1.00000
     33     -92.9932      1.00000
     34     -92.9678      1.00000
     35     -92.9102      1.00000
     36     -92.6813      1.00000
     37     -92.6428      1.00000
     38     -92.5921      1.00000
     39     -92.4964      1.00000
     40     -92.4298      1.00000
     41     -92.3891      1.00000
     42     -92.3449      1.00000
     43     -92.2976      1.00000
     44     -92.2641      1.00000
     45     -92.2275      1.00000
     46     -92.2081      1.00000
     47     -92.1549      1.00000
     48     -69.8709      1.00000
     49     -69.8226      1.00000
     50     -69.7409      1.00000
     51     -66.6345      1.00000
     52     -66.6220      1.00000
     53     -66.6073      1.00000
     54     -66.3656      1.00000
     55     -66.3441      1.00000
     56     -66.3365      1.00000
     57     -66.1264      1.00000
     58     -66.1032      1.00000
     59     -66.0619      1.00000
     60     -65.9328      1.00000
     61     -65.8986      1.00000
     62     -65.8734      1.00000
     63     -65.8017      1.00000
     64     -65.7834      1.00000
     65     -65.7351      1.00000
     66     -65.7146      1.00000
     67     -65.7033      1.00000
     68     -65.6702      1.00000
     69     -65.6636      1.00000
     70     -65.6437      1.00000
     71     -65.6429      1.00000
     72     -65.6395      1.00000
     73     -65.6333      1.00000
     74     -65.6212      1.00000
     75     -65.6210      1.00000
     76     -65.5758      1.00000
     77     -65.5467      1.00000
     78     -65.3182      1.00000
     79     -65.2899      1.00000
     80     -65.2190      1.00000
     81     -65.2011      1.00000
     82     -65.1559      1.00000
     83     -65.1383      1.00000
     84     -65.1267      1.00000
     85     -65.0891      1.00000
     86     -65.0871      1.00000
     87     -65.0709      1.00000
     88     -65.0534      1.00000
     89     -65.0445      1.00000
     90     -65.0165      1.00000
     91     -64.9589      1.00000
     92     -64.9493      1.00000
     93     -25.4731      1.00000
     94     -25.3778      1.00000
     95     -25.2486      1.00000
     96     -24.5799      1.00000
     97     -24.5415      1.00000
     98     -24.5191      1.00000
     99     -24.4534      1.00000
    100     -24.3747      1.00000
    101     -24.2934      1.00000
    102     -24.2619      1.00000
    103     -24.1956      1.00000
    104     -24.1084      1.00000
    105     -23.7743      1.00000
    106     -23.6357      1.00000
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    520       9.9099      0.00000
 Fermi energy:         1.2297734599

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -139.4090      1.00000
      2    -139.2881      1.00000
      3    -139.1411      1.00000
      4    -138.7424      1.00000
      5    -138.4223      1.00000
      6    -138.2242      1.00000
      7    -138.0752      1.00000
      8    -137.9937      1.00000
      9    -113.8487      1.00000
     10    -106.8919      1.00000
     11    -106.6202      1.00000
     12    -106.3691      1.00000
     13    -106.1731      1.00000
     14    -106.0435      1.00000
     15    -105.9442      1.00000
     16    -105.9400      1.00000
     17    -105.8850      1.00000
     18    -105.8766      1.00000
     19    -105.5483      1.00000
     20    -105.4204      1.00000
     21    -105.3781      1.00000
     22    -105.3025      1.00000
     23    -105.2854      1.00000
     24     -93.6468      1.00000
     25     -93.6318      1.00000
     26     -93.6050      1.00000
     27     -93.5357      1.00000
     28     -93.5205      1.00000
     29     -93.4617      1.00000
     30     -93.3962      1.00000
     31     -93.3603      1.00000
     32     -93.3166      1.00000
     33     -92.9932      1.00000
     34     -92.9678      1.00000
     35     -92.9102      1.00000
     36     -92.6813      1.00000
     37     -92.6428      1.00000
     38     -92.5921      1.00000
     39     -92.4967      1.00000
     40     -92.4302      1.00000
     41     -92.3895      1.00000
     42     -92.3450      1.00000
     43     -92.2976      1.00000
     44     -92.2641      1.00000
     45     -92.2275      1.00000
     46     -92.2082      1.00000
     47     -92.1547      1.00000
     48     -69.7813      1.00000
     49     -69.7672      1.00000
     50     -69.6833      1.00000
     51     -66.6345      1.00000
     52     -66.6220      1.00000
     53     -66.6073      1.00000
     54     -66.3655      1.00000
     55     -66.3441      1.00000
     56     -66.3364      1.00000
     57     -66.1264      1.00000
     58     -66.1031      1.00000
     59     -66.0619      1.00000
     60     -65.9328      1.00000
     61     -65.8986      1.00000
     62     -65.8734      1.00000
     63     -65.8017      1.00000
     64     -65.7828      1.00000
     65     -65.7351      1.00000
     66     -65.7145      1.00000
     67     -65.7034      1.00000
     68     -65.6703      1.00000
     69     -65.6636      1.00000
     70     -65.6439      1.00000
     71     -65.6429      1.00000
     72     -65.6395      1.00000
     73     -65.6333      1.00000
     74     -65.6212      1.00000
     75     -65.6210      1.00000
     76     -65.5758      1.00000
     77     -65.5470      1.00000
     78     -65.3182      1.00000
     79     -65.2899      1.00000
     80     -65.2190      1.00000
     81     -65.2011      1.00000
     82     -65.1559      1.00000
     83     -65.1383      1.00000
     84     -65.1267      1.00000
     85     -65.0891      1.00000
     86     -65.0872      1.00000
     87     -65.0709      1.00000
     88     -65.0534      1.00000
     89     -65.0446      1.00000
     90     -65.0164      1.00000
     91     -64.9589      1.00000
     92     -64.9493      1.00000
     93     -25.4718      1.00000
     94     -25.3753      1.00000
     95     -25.2485      1.00000
     96     -24.5765      1.00000
     97     -24.5412      1.00000
     98     -24.5175      1.00000
     99     -24.4474      1.00000
    100     -24.3729      1.00000
    101     -24.2932      1.00000
    102     -24.2589      1.00000
    103     -24.1913      1.00000
    104     -24.1079      1.00000
    105     -23.7741      1.00000
    106     -23.6357      1.00000
    107     -23.2457      1.00000
    108     -22.9119      1.00000
    109     -22.8695      1.00000
    110     -22.8080      1.00000
    111     -22.7296      1.00000
    112     -22.6571      1.00000
    113     -22.6191      1.00000
    114     -22.4665      1.00000
    115     -22.4306      1.00000
    116     -22.4036      1.00000
    117     -22.3750      1.00000
    118     -22.3289      1.00000
    119     -22.2664      1.00000
    120     -22.2471      1.00000
    121     -22.1573      1.00000
    122     -22.1501      1.00000
    123     -22.1388      1.00000
    124     -22.1140      1.00000
    125     -22.0904      1.00000
    126     -22.0602      1.00000
    127     -21.9857      1.00000
    128     -21.9517      1.00000
    129     -21.9192      1.00000
    130     -21.9027      1.00000
    131     -21.8913      1.00000
    132     -21.8720      1.00000
    133     -21.8530      1.00000
    134     -21.7874      1.00000
    135     -21.7506      1.00000
    136     -21.7278      1.00000
    137     -21.6820      1.00000
    138     -21.6678      1.00000
    139     -21.6376      1.00000
    140     -21.6305      1.00000
    141     -21.5603      1.00000
    142     -21.5042      1.00000
    143     -21.4540      1.00000
    144     -21.3582      1.00000
    145     -21.3165      1.00000
    146     -21.2721      1.00000
    147     -21.2104      1.00000
    148     -21.2019      1.00000
    149     -21.1590      1.00000
    150     -21.0959      1.00000
    151     -20.7062      1.00000
    152     -20.6707      1.00000
    153     -20.5604      1.00000
    154     -20.4771      1.00000
    155     -20.4370      1.00000
    156     -20.2136      1.00000
    157     -20.1750      1.00000
    158     -20.0956      1.00000
    159     -20.0881      1.00000
    160     -19.8703      1.00000
    161     -19.8076      1.00000
    162     -18.6669      1.00000
    163     -18.5559      1.00000
    164     -18.4142      1.00000
    165     -13.8638      1.00000
    166     -13.5152      1.00000
    167     -13.4092      1.00000
    168     -12.7272      1.00000
    169     -12.5327      1.00000
    170     -12.3828      1.00000
    171     -12.2401      1.00000
    172     -11.7097      1.00000
    173     -11.6077      1.00000
    174     -11.5591      1.00000
    175     -11.5130      1.00000
    176     -11.3035      1.00000
    177     -11.1548      1.00000
    178     -10.9108      1.00000
    179     -10.7731      1.00000
    180     -10.5847      1.00000
    181     -10.4636      1.00000
    182     -10.4259      1.00000
    183     -10.1644      1.00000
    184     -10.1239      1.00000
    185     -10.0583      1.00000
    186     -10.0105      1.00000
    187      -9.9322      1.00000
    188      -9.8608      1.00000
    189      -9.7929      1.00000
    190      -9.7277      1.00000
    191      -9.6692      1.00000
    192      -9.6066      1.00000
    193      -9.5811      1.00000
    194      -9.4847      1.00000
    195      -9.4146      1.00000
    196      -9.3819      1.00000
    197      -9.3127      1.00000
    198      -9.2031      1.00000
    199      -9.1600      1.00000
    200      -9.1388      1.00000
    201      -9.0632      1.00000
    202      -9.0218      1.00000
    203      -8.9968      1.00000
    204      -8.9417      1.00000
    205      -8.8662      1.00000
    206      -8.7737      1.00000
    207      -8.7320      1.00000
    208      -8.6716      1.00000
    209      -8.6466      1.00000
    210      -8.6054      1.00000
    211      -8.5510      1.00000
    212      -8.5423      1.00000
    213      -8.4827      1.00000
    214      -8.4538      1.00000
    215      -8.3880      1.00000
    216      -8.3206      1.00000
    217      -8.2306      1.00000
    218      -8.1772      1.00000
    219      -7.9321      1.00000
    220      -7.8723      1.00000
    221      -7.7239      1.00000
    222      -7.6756      1.00000
    223      -7.6648      1.00000
    224      -7.5046      1.00000
    225      -7.3833      1.00000
    226      -7.3389      1.00000
    227      -7.2367      1.00000
    228      -7.1892      1.00000
    229      -7.0123      1.00000
    230      -6.9038      1.00000
    231      -6.8630      1.00000
    232      -6.8455      1.00000
    233      -6.8003      1.00000
    234      -6.7851      1.00000
    235      -6.6957      1.00000
    236      -6.6637      1.00000
    237      -6.6248      1.00000
    238      -6.5543      1.00000
    239      -6.5502      1.00000
    240      -6.5325      1.00000
    241      -6.5083      1.00000
    242      -6.4337      1.00000
    243      -6.4224      1.00000
    244      -6.3799      1.00000
    245      -6.3541      1.00000
    246      -6.3298      1.00000
    247      -6.3135      1.00000
    248      -6.2862      1.00000
    249      -6.2789      1.00000
    250      -6.2542      1.00000
    251      -6.2462      1.00000
    252      -6.2151      1.00000
    253      -6.1740      1.00000
    254      -6.1616      1.00000
    255      -6.1268      1.00000
    256      -6.0846      1.00000
    257      -6.0670      1.00000
    258      -6.0152      1.00000
    259      -6.0108      1.00000
    260      -5.9666      1.00000
    261      -5.9376      1.00000
    262      -5.9112      1.00000
    263      -5.8222      1.00000
    264      -5.7721      1.00000
    265      -5.7400      1.00000
    266      -5.7064      1.00000
    267      -5.6571      1.00000
    268      -5.6460      1.00000
    269      -5.6186      1.00000
    270      -5.5615      1.00000
    271      -5.5310      1.00000
    272      -5.4761      1.00000
    273      -5.4411      1.00000
    274      -5.3911      1.00000
    275      -5.3745      1.00000
    276      -5.2765      1.00000
    277      -5.2311      1.00000
    278      -5.2197      1.00000
    279      -5.2006      1.00000
    280      -5.1870      1.00000
    281      -5.1413      1.00000
    282      -5.1241      1.00000
    283      -5.1163      1.00000
    284      -5.0945      1.00000
    285      -5.0560      1.00000
    286      -5.0137      1.00000
    287      -4.9987      1.00000
    288      -4.9757      1.00000
    289      -4.9288      1.00000
    290      -4.9103      1.00000
    291      -4.8881      1.00000
    292      -4.8848      1.00000
    293      -4.8493      1.00000
    294      -4.8083      1.00000
    295      -4.7815      1.00000
    296      -4.7655      1.00000
    297      -4.7287      1.00000
    298      -4.7187      1.00000
    299      -4.6619      1.00000
    300      -4.6572      1.00000
    301      -4.6179      1.00000
    302      -4.5996      1.00000
    303      -4.5614      1.00000
    304      -4.5434      1.00000
    305      -4.5211      1.00000
    306      -4.4979      1.00000
    307      -4.4605      1.00000
    308      -4.4506      1.00000
    309      -4.4274      1.00000
    310      -4.3977      1.00000
    311      -4.3908      1.00000
    312      -4.3825      1.00000
    313      -4.3486      1.00000
    314      -4.3263      1.00000
    315      -4.3002      1.00000
    316      -4.2710      1.00000
    317      -4.2310      1.00000
    318      -4.1943      1.00000
    319      -4.1363      1.00000
    320      -4.1192      1.00000
    321      -4.0901      1.00000
    322      -4.0774      1.00000
    323      -4.0576      1.00000
    324      -4.0464      1.00000
    325      -4.0113      1.00000
    326      -4.0004      1.00000
    327      -3.9810      1.00000
    328      -3.9570      1.00000
    329      -3.9171      1.00000
    330      -3.9071      1.00000
    331      -3.8903      1.00000
    332      -3.8823      1.00000
    333      -3.8727      1.00000
    334      -3.8500      1.00000
    335      -3.8212      1.00000
    336      -3.7966      1.00000
    337      -3.7748      1.00000
    338      -3.7424      1.00000
    339      -3.7276      1.00000
    340      -3.7174      1.00000
    341      -3.6718      1.00000
    342      -3.6527      1.00000
    343      -3.6353      1.00000
    344      -3.6090      1.00000
    345      -3.5905      1.00000
    346      -3.5179      1.00000
    347      -3.5064      1.00000
    348      -3.4695      1.00000
    349      -3.4577      1.00000
    350      -3.4054      1.00000
    351      -3.3907      1.00000
    352      -3.3729      1.00000
    353      -3.3367      1.00000
    354      -3.3147      1.00000
    355      -3.3020      1.00000
    356      -3.2352      1.00000
    357      -3.2030      1.00000
    358      -3.1680      1.00000
    359      -3.1387      1.00000
    360      -3.1141      1.00000
    361      -3.0748      1.00000
    362      -3.0507      1.00000
    363      -3.0186      1.00000
    364      -2.9712      1.00000
    365      -2.9622      1.00000
    366      -2.9597      1.00000
    367      -2.9171      1.00000
    368      -2.8294      1.00000
    369      -2.8167      1.00000
    370      -2.7677      1.00000
    371      -2.7216      1.00000
    372      -2.6505      1.00000
    373      -2.5430      1.00000
    374      -2.4464      1.00000
    375      -2.3376      1.00000
    376      -2.2620      1.00000
    377      -2.1524      1.00000
    378      -2.1006      1.00000
    379      -2.0298      1.00000
    380      -1.8975      1.00000
    381      -0.4042      1.00000
    382      -0.3532      1.00000
    383      -0.2899      1.00000
    384      -0.2083      1.00000
    385      -0.0136      1.00000
    386       2.2559      0.00000
    387       3.7483      0.00000
    388       4.3846      0.00000
    389       4.7224      0.00000
    390       4.8242      0.00000
    391       5.0107      0.00000
    392       5.0338      0.00000
    393       5.0544      0.00000
    394       5.1567      0.00000
    395       5.3922      0.00000
    396       5.5692      0.00000
    397       5.6420      0.00000
    398       5.7507      0.00000
    399       5.8758      0.00000
    400       5.8978      0.00000
    401       5.9432      0.00000
    402       5.9912      0.00000
    403       6.0125      0.00000
    404       6.0211      0.00000
    405       6.0363      0.00000
    406       6.1008      0.00000
    407       6.2230      0.00000
    408       6.2782      0.00000
    409       6.3752      0.00000
    410       6.4083      0.00000
    411       6.5150      0.00000
    412       6.6226      0.00000
    413       6.6927      0.00000
    414       6.7154      0.00000
    415       6.7690      0.00000
    416       6.8113      0.00000
    417       6.8382      0.00000
    418       6.8544      0.00000
    419       6.8955      0.00000
    420       6.9219      0.00000
    421       6.9552      0.00000
    422       7.0062      0.00000
    423       7.0102      0.00000
    424       7.0315      0.00000
    425       7.0880      0.00000
    426       7.1196      0.00000
    427       7.1248      0.00000
    428       7.1670      0.00000
    429       7.2032      0.00000
    430       7.2143      0.00000
    431       7.2537      0.00000
    432       7.2909      0.00000
    433       7.2961      0.00000
    434       7.3413      0.00000
    435       7.3573      0.00000
    436       7.3751      0.00000
    437       7.3922      0.00000
    438       7.4253      0.00000
    439       7.4480      0.00000
    440       7.4833      0.00000
    441       7.5104      0.00000
    442       7.5587      0.00000
    443       7.5665      0.00000
    444       7.6192      0.00000
    445       7.6262      0.00000
    446       7.6677      0.00000
    447       7.6942      0.00000
    448       7.7279      0.00000
    449       7.7498      0.00000
    450       7.7588      0.00000
    451       7.7897      0.00000
    452       7.8227      0.00000
    453       7.8578      0.00000
    454       7.8971      0.00000
    455       7.9052      0.00000
    456       7.9353      0.00000
    457       7.9600      0.00000
    458       7.9897      0.00000
    459       8.0102      0.00000
    460       8.0314      0.00000
    461       8.0681      0.00000
    462       8.1006      0.00000
    463       8.1232      0.00000
    464       8.1390      0.00000
    465       8.1771      0.00000
    466       8.1953      0.00000
    467       8.2151      0.00000
    468       8.2271      0.00000
    469       8.2843      0.00000
    470       8.3272      0.00000
    471       8.3357      0.00000
    472       8.3890      0.00000
    473       8.3942      0.00000
    474       8.4079      0.00000
    475       8.4623      0.00000
    476       8.4715      0.00000
    477       8.5166      0.00000
    478       8.5258      0.00000
    479       8.5578      0.00000
    480       8.5760      0.00000
    481       8.6391      0.00000
    482       8.6882      0.00000
    483       8.7208      0.00000
    484       8.7475      0.00000
    485       8.7569      0.00000
    486       8.7912      0.00000
    487       8.8129      0.00000
    488       8.8307      0.00000
    489       8.9185      0.00000
    490       8.9284      0.00000
    491       8.9852      0.00000
    492       8.9923      0.00000
    493       9.0308      0.00000
    494       9.0540      0.00000
    495       9.1235      0.00000
    496       9.1328      0.00000
    497       9.1600      0.00000
    498       9.1934      0.00000
    499       9.2076      0.00000
    500       9.2320      0.00000
    501       9.2823      0.00000
    502       9.3036      0.00000
    503       9.3602      0.00000
    504       9.3660      0.00000
    505       9.3716      0.00000
    506       9.4115      0.00000
    507       9.4543      0.00000
    508       9.4680      0.00000
    509       9.4805      0.00000
    510       9.5372      0.00000
    511       9.6000      0.00000
    512       9.6179      0.00000
    513       9.6469      0.00000
    514       9.6934      0.00000
    515       9.7086      0.00000
    516       9.7919      0.00000
    517       9.8186      0.00000
    518       9.8346      0.00000
    519       9.8738      0.00000
    520       9.9142      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
-79.954  16.043 -16.295  -0.002   0.030  -0.002  -0.002   0.028
 16.043   3.726  -6.571  -0.003  -0.010   0.005  -0.003  -0.011
-16.295  -6.571  15.438   0.002   0.012  -0.005   0.001   0.002
 -0.002  -0.003   0.002 -73.250   0.032  -0.029 -63.864   0.028
  0.030  -0.010   0.012   0.032 -73.158  -0.010   0.028 -63.785
 -0.002   0.005  -0.005  -0.029  -0.010 -73.182  -0.025  -0.009
 -0.002  -0.003   0.001 -63.864   0.028  -0.025 -55.736   0.023
  0.028  -0.011   0.002   0.028 -63.785  -0.009   0.023 -55.667
 -0.002   0.006  -0.002  -0.025  -0.009 -63.806  -0.022  -0.008
  0.010   0.007  -0.012   8.596   0.015  -0.011   5.026   0.010
  0.047   0.012  -0.052   0.015   8.627   0.000   0.010   5.051
 -0.022  -0.011   0.027  -0.011   0.000   8.622  -0.005   0.005
 -0.033   0.003  -0.027  -0.007   0.000  -0.003  -0.005   0.002
  0.036  -0.005   0.024   0.034   0.002   0.000   0.029   0.001
  0.036  -0.004  -0.001  -0.000   0.039   0.003  -0.000   0.035
 -0.013  -0.001  -0.026   0.000  -0.008   0.033   0.002  -0.006
  0.038  -0.004   0.018  -0.005  -0.001  -0.006  -0.006  -0.001
  0.014  -0.008   0.046   0.010   0.008  -0.014   0.010   0.005
 -0.022   0.008  -0.033  -0.032  -0.007   0.008  -0.030  -0.006
 -0.033   0.003   0.010   0.001  -0.029  -0.005   0.001  -0.030
 -0.007  -0.007   0.052   0.008   0.013  -0.041   0.005   0.012
 -0.024   0.007  -0.028  -0.006  -0.005   0.012  -0.003  -0.003
 -0.001   0.020  -0.013  -0.015  -0.013   0.028  -0.015  -0.014
  0.012  -0.015   0.011   0.030   0.012  -0.013   0.028   0.012
  0.024   0.001   0.006  -0.002   0.023   0.009  -0.002   0.020
  0.019   0.023  -0.013  -0.013  -0.019   0.047  -0.014  -0.019
  0.013  -0.012   0.011   0.013   0.009  -0.019   0.014   0.009
 -0.009  -0.002   0.024   0.003  -0.001  -0.003   0.002  -0.001
  0.007   0.001  -0.020  -0.002  -0.002   0.000  -0.001  -0.001
 -0.001  -0.000   0.004   0.003   0.004   0.002   0.004   0.003
  0.005   0.001  -0.015  -0.001   0.006   0.002  -0.001   0.006
  0.000  -0.000  -0.002   0.002  -0.004   0.001   0.002  -0.002
 -0.005  -0.001   0.013  -0.004   0.004  -0.003  -0.003   0.002
  0.001   0.000  -0.001   0.005  -0.001   0.005   0.003  -0.000
  0.014   0.014  -0.001  -0.010   0.011   0.006  -0.010   0.009
 -0.008  -0.010  -0.001  -0.002   0.000   0.005   0.001   0.002
  0.001   0.002  -0.000  -0.017  -0.017  -0.010  -0.015  -0.016
 -0.006  -0.008  -0.002   0.004  -0.031   0.002   0.005  -0.027
  0.001  -0.000  -0.001  -0.010   0.008  -0.006  -0.009   0.010
  0.006   0.007   0.001   0.022  -0.010   0.003   0.020  -0.010
 -0.002  -0.001   0.001  -0.021   0.002  -0.021  -0.020   0.002
 pseudopotential strength for first ion, spin component:           2
-79.915  16.019 -16.306  -0.009   0.020   0.010  -0.009   0.016
 16.019   3.750  -6.496   0.002  -0.005  -0.002   0.002  -0.004
-16.306  -6.496  15.866  -0.018  -0.022   0.028  -0.010  -0.012
 -0.009   0.002  -0.018 -73.183   0.007  -0.006 -63.815   0.011
  0.020  -0.005  -0.022   0.007 -73.118   0.007   0.011 -63.756
  0.010  -0.002   0.028  -0.006   0.007 -73.162  -0.011  -0.001
 -0.009   0.002  -0.010 -63.815   0.011  -0.011 -55.695   0.013
  0.016  -0.004  -0.012   0.011 -63.756  -0.001   0.013 -55.643
  0.010  -0.003   0.016  -0.011  -0.001 -63.789  -0.014  -0.006
 -0.014  -0.002   0.026   8.616  -0.041   0.053   5.055  -0.046
  0.010   0.000   0.030  -0.041   8.613   0.068  -0.046   5.047
  0.019   0.004  -0.042   0.053   0.068   8.557   0.060   0.075
 -0.010  -0.029   0.034  -0.005   0.009  -0.015  -0.006   0.008
  0.010   0.022  -0.028   0.032  -0.004   0.009   0.030  -0.002
  0.033  -0.006   0.004  -0.002   0.042   0.002  -0.002   0.039
  0.002  -0.036   0.041   0.009  -0.001   0.020   0.008  -0.003
  0.013   0.016  -0.020  -0.014  -0.006  -0.001  -0.014  -0.005
 -0.038   0.014   0.068  -0.001  -0.005   0.007  -0.002  -0.003
  0.026  -0.011  -0.048  -0.023   0.006  -0.005  -0.019   0.005
 -0.035   0.005   0.017   0.000  -0.027  -0.001  -0.001  -0.023
 -0.056   0.018   0.079  -0.005  -0.004  -0.017  -0.003  -0.004
  0.015  -0.007  -0.036   0.001   0.003  -0.002   0.001   0.002
  0.081   0.039  -0.016   0.026   0.004  -0.014   0.025   0.003
 -0.060  -0.030   0.012  -0.009  -0.019   0.004  -0.011  -0.018
  0.029   0.002   0.002   0.008  -0.009  -0.012   0.008  -0.012
  0.103   0.045  -0.019   0.004   0.029  -0.012   0.003   0.029
 -0.043  -0.023   0.010   0.018  -0.001   0.024   0.020  -0.001
 -0.007  -0.002   0.011   0.015   0.007  -0.025   0.012   0.005
  0.003   0.002  -0.001  -0.021  -0.024   0.023  -0.015  -0.017
 -0.000  -0.000  -0.002   0.006   0.016   0.001   0.006   0.012
  0.003   0.001  -0.005  -0.012  -0.004   0.018  -0.009  -0.001
 -0.001   0.000   0.005   0.001  -0.021   0.003   0.001  -0.015
 -0.003  -0.001   0.003  -0.006   0.013  -0.020  -0.005   0.010
  0.001   0.000  -0.001   0.016   0.001   0.011   0.012   0.000
  0.014   0.006   0.007  -0.031  -0.020   0.045  -0.033  -0.019
 -0.007   0.001  -0.006   0.033   0.045  -0.050   0.039   0.050
  0.001  -0.001  -0.000  -0.025  -0.025   0.005  -0.023  -0.029
 -0.006  -0.001  -0.006   0.023  -0.001  -0.030   0.025   0.001
  0.001   0.003   0.001   0.005   0.025  -0.021   0.003   0.032
  0.006   0.001   0.004   0.001  -0.026   0.029   0.005  -0.028
 -0.002  -0.001  -0.000  -0.018  -0.002  -0.016  -0.024  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005  -0.000   0.001   0.001   0.001  -0.001  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001
  0.005   1.203  -0.001  -0.006  -0.184   0.048   0.006   0.197  -0.051  -0.001  -0.006   0.003   0.148  -0.110   0.000   0.171
  0.005  -0.001   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.006   0.001   2.240   0.173  -0.234  -0.275  -0.185   0.250   0.009   0.005  -0.006  -0.003  -0.017  -0.000   0.053
  0.001  -0.184   0.002   0.173   2.301  -0.284  -0.185  -0.337   0.303   0.005   0.011  -0.008   0.046  -0.020   0.023   0.017
  0.001   0.048  -0.002  -0.234  -0.284   2.523   0.250   0.303  -0.577  -0.006  -0.008   0.016  -0.110   0.048  -0.026  -0.099
  0.001   0.006  -0.001  -0.275  -0.185   0.250   0.316   0.198  -0.267  -0.008  -0.005   0.007   0.004   0.018   0.000  -0.058
 -0.001   0.197  -0.002  -0.185  -0.337   0.303   0.198   0.380  -0.324  -0.005  -0.010   0.009  -0.050   0.022  -0.026  -0.018
 -0.001  -0.051   0.002   0.250   0.303  -0.577  -0.267  -0.324   0.639   0.007   0.009  -0.016   0.120  -0.053   0.028   0.107
  0.000  -0.001   0.000   0.009   0.005  -0.006  -0.008  -0.005   0.007   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.002
  0.000  -0.006   0.000   0.005   0.011  -0.008  -0.005  -0.010   0.009   0.000   0.000  -0.000   0.002  -0.000   0.002   0.000
 -0.000   0.003  -0.000  -0.006  -0.008   0.016   0.007   0.009  -0.016  -0.000  -0.000   0.000  -0.004   0.002  -0.001  -0.003
  0.000   0.148  -0.000  -0.003   0.046  -0.110   0.004  -0.050   0.120  -0.001   0.002  -0.004   1.975   0.019   0.002  -0.024
 -0.000  -0.110   0.000  -0.017  -0.020   0.048   0.018   0.022  -0.053   0.000  -0.000   0.002   0.019   1.988  -0.001   0.024
 -0.000   0.000  -0.000  -0.000   0.023  -0.026   0.000  -0.026   0.028  -0.000   0.002  -0.001   0.002  -0.001   1.998  -0.003
  0.001   0.171  -0.000   0.053   0.017  -0.099  -0.058  -0.018   0.107   0.002   0.000  -0.003  -0.024   0.024  -0.003   1.968
 -0.000  -0.090   0.000  -0.104  -0.028   0.025   0.114   0.030  -0.027  -0.004  -0.001   0.000   0.013  -0.015  -0.004   0.020
  0.000  -0.011  -0.000  -0.019  -0.017   0.031   0.021   0.018  -0.033  -0.001  -0.000   0.001  -0.005  -0.000  -0.003  -0.001
 -0.000   0.005   0.000   0.014   0.015  -0.016  -0.015  -0.017   0.018   0.000   0.000  -0.000  -0.000  -0.009   0.000  -0.001
  0.000  -0.009  -0.000  -0.007  -0.003   0.011   0.007   0.003  -0.012  -0.000  -0.000   0.000  -0.003   0.000  -0.009   0.001
  0.001  -0.013  -0.000  -0.016  -0.022   0.034   0.017   0.024  -0.037  -0.000  -0.001   0.001  -0.001  -0.001   0.001  -0.009
 -0.000   0.005   0.000   0.006   0.010  -0.017  -0.006  -0.010   0.018   0.000   0.000  -0.000   0.000   0.002   0.002  -0.001
  0.000  -0.001  -0.000  -0.003  -0.002   0.004   0.003   0.002  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.000   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.003   0.005   0.002   0.003  -0.005  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
 -0.000   0.001   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.003   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.002   0.002  -0.000  -0.009  -0.009   0.016   0.008   0.009  -0.014  -0.000  -0.000   0.000   0.004   0.000  -0.004   0.000
 -0.001   0.001   0.000   0.013   0.014  -0.017  -0.010  -0.012   0.015   0.000   0.000  -0.000  -0.003   0.004   0.000  -0.001
  0.000   0.001  -0.000   0.001  -0.004  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.001  -0.005  -0.002  -0.001
 -0.001   0.002   0.000   0.008   0.010  -0.014  -0.007  -0.009   0.012   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000  -0.000   0.000  -0.000   0.007   0.002   0.000  -0.004  -0.002  -0.000   0.000   0.000  -0.001  -0.001   0.003  -0.003
  0.001   0.000  -0.000  -0.003  -0.008   0.013   0.004   0.007  -0.010  -0.000  -0.000   0.000   0.000   0.004  -0.000   0.003
 -0.000  -0.002  -0.000  -0.005   0.000  -0.002   0.002  -0.000   0.001  -0.000   0.000  -0.000   0.004   0.002   0.001   0.000
  0.000  -0.000  -0.000  -0.001  -0.001   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   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000  -0.000   0.002   0.001  -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  -0.001   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  -0.001  -0.000  -0.000   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   0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
  0.001   0.762  -0.001  -0.167  -0.342   0.305   0.183   0.372  -0.332  -0.005  -0.010   0.009  -0.131   0.110  -0.012  -0.150
 -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
 -0.000  -0.167   0.000   0.047   0.064  -0.064  -0.051  -0.073   0.073   0.001   0.002  -0.002   0.055  -0.061   0.014   0.025
 -0.000  -0.342   0.001   0.064   0.142  -0.118  -0.073  -0.156   0.133   0.002   0.004  -0.003   0.035  -0.049  -0.045   0.072
  0.001   0.305  -0.001  -0.064  -0.118   0.132   0.073   0.133  -0.148  -0.002  -0.003   0.004  -0.067   0.031  -0.030  -0.093
  0.000   0.183  -0.001  -0.051  -0.073   0.073   0.055   0.083  -0.084  -0.002  -0.002   0.003  -0.060   0.066  -0.015  -0.028
  0.000   0.372  -0.001  -0.073  -0.156   0.133   0.083   0.171  -0.149  -0.002  -0.005   0.004  -0.038   0.054   0.049  -0.079
 -0.001  -0.332   0.001   0.073   0.133  -0.148  -0.084  -0.149   0.166   0.003   0.004  -0.005   0.073  -0.034   0.033   0.101
 -0.000  -0.005   0.000   0.001   0.002  -0.002  -0.002  -0.002   0.003   0.000   0.000  -0.000   0.002  -0.002   0.001   0.001
 -0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.005   0.004   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.009  -0.000  -0.002  -0.003   0.004   0.003   0.004  -0.005  -0.000  -0.000   0.000  -0.003   0.001  -0.001  -0.004
 -0.000  -0.131   0.001   0.055   0.035  -0.067  -0.060  -0.038   0.073   0.002   0.001  -0.003   0.015  -0.016   0.000   0.022
  0.000   0.110  -0.001  -0.061  -0.049   0.031   0.066   0.054  -0.034  -0.002  -0.002   0.001  -0.016   0.009  -0.001  -0.019
 -0.000  -0.012   0.000   0.014  -0.045  -0.030  -0.015   0.049   0.033   0.001  -0.002  -0.001   0.000  -0.001  -0.006   0.000
 -0.001  -0.150   0.001   0.025   0.072  -0.093  -0.028  -0.079   0.101   0.001   0.003  -0.004   0.022  -0.019   0.000   0.020
  0.000   0.078  -0.001  -0.003  -0.023   0.063   0.003   0.025  -0.068   0.000  -0.001   0.002  -0.011   0.010   0.000  -0.013
 -0.000   0.012  -0.000  -0.003  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000   0.005   0.000   0.002  -0.002
  0.000  -0.010   0.000   0.002   0.004  -0.003  -0.002  -0.004   0.003   0.000   0.000  -0.000   0.000   0.005   0.001   0.001
 -0.000   0.003  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.001   0.009  -0.001
 -0.000   0.012  -0.000  -0.002  -0.004   0.004   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.002   0.001  -0.001   0.006
  0.000  -0.006   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.003  -0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   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   0.001   0.000  -0.000   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -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   0.001   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   0.000   0.001
  0.001   0.007  -0.000   0.000  -0.003   0.000   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.006   0.001  -0.001  -0.002
 -0.001  -0.006   0.000  -0.001   0.000  -0.001  -0.001  -0.003   0.003   0.000   0.000  -0.000   0.005  -0.005   0.000   0.004
  0.000   0.000   0.000   0.000   0.002   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.004   0.002  -0.000
 -0.000  -0.005   0.000  -0.000   0.002  -0.000  -0.001  -0.002   0.002   0.000   0.000  -0.000   0.002  -0.002   0.005   0.004
 -0.000   0.001  -0.000   0.001  -0.003  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.004   0.005
  0.000   0.004  -0.000  -0.003  -0.001  -0.001   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
 -0.000  -0.001   0.000   0.003   0.001   0.001  -0.001  -0.001   0.001   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   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   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  -0.000  -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  -0.001
 -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      0.0077: real time      0.0077
    FORNL :  cpu time      0.2960: real time      0.2967
    STRESS:  cpu time      2.5897: real time      2.5968
    FORCOR:  cpu time      0.3816: real time      0.3825
    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  1029.32247  1029.32247  1029.32247
  Ewald    1610.76014  1825.07589 -9168.68424  -188.78783  -791.42551 -1780.98043
  Hartree 24384.21056 24575.45548 15077.72839  -183.45131  -765.72028 -1643.52984
  E(xc)   -4579.31035 -4579.89079 -4579.60796     0.43871     0.01208     0.26561
  Local  -41423.43321-41820.54219-21326.86653   360.35912  1559.98673  3420.14224
  n-local   431.35651   437.09472   423.25630    -3.21412    -0.81445    -3.10520
  augment  3757.11080  3755.39638  3756.02526     2.62833    -0.62457     1.46297
  Kinetic 14790.60624 14778.23569 14788.84431    12.10982    -1.30396     5.95636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.62316     0.14767     0.01800     0.08272     0.11003     0.21171
  in kB       0.44896     0.10639     0.01297     0.05959     0.07928     0.15253
  external pressure =        0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2223.83
      direct lattice vectors                 reciprocal lattice vectors
    13.869475864  0.046142561  0.074327540     0.071966668  0.041298776 -0.000613402
    -6.896141924 12.017125492  0.000358865    -0.000274648  0.083056976 -0.000312576
     0.084590778  0.050399784 13.317797599    -0.000401643 -0.000232729  0.075090922

  length of vectors
    13.869751781 13.855254551 13.318161608     0.082976903  0.083058018  0.075092357


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.216E+03 -.208E+03 0.232E+03   -.219E+03 0.210E+03 -.223E+03   0.366E+01 -.183E+01 -.845E+01
   0.186E+02 -.177E+03 -.322E+03   -.807E+01 0.178E+03 0.321E+03   -.105E+02 -.970E+00 0.573E+00
   -.355E+02 -.341E+03 -.357E+03   0.403E+02 0.349E+03 0.359E+03   -.473E+01 -.823E+01 -.195E+01
   -.244E+03 0.235E+02 -.315E+03   0.238E+03 -.325E+02 0.317E+03   0.609E+01 0.893E+01 -.235E+01
   -.374E+03 0.120E+03 -.434E+03   0.363E+03 -.121E+03 0.433E+03   0.113E+02 0.637E+00 0.141E+01
   0.273E+03 -.157E+02 0.236E+03   -.282E+03 0.162E+02 -.239E+03   0.903E+01 -.459E+00 0.276E+01
   0.350E+03 -.281E+03 0.360E+03   -.359E+03 0.281E+03 -.361E+03   0.909E+01 -.373E+00 0.994E+00
   0.193E+03 0.241E+03 0.265E+03   -.187E+03 -.232E+03 -.261E+03   -.631E+01 -.962E+01 -.338E+01
   -.119E+03 0.561E+03 0.384E+03   0.121E+03 -.555E+03 -.382E+03   -.265E+01 -.583E+01 -.227E+01
   -.178E+03 -.195E+03 -.151E+03   0.172E+03 0.203E+03 0.152E+03   0.586E+01 -.805E+01 -.131E+01
   0.253E+03 0.719E+02 -.239E+03   -.249E+03 -.721E+02 0.242E+03   -.373E+01 0.142E+00 -.250E+01
   -.901E+02 -.289E+03 0.184E+03   0.946E+02 0.285E+03 -.187E+03   -.451E+01 0.392E+01 0.345E+01
   0.361E+03 0.346E+02 -.315E+03   -.359E+03 -.404E+02 0.318E+03   -.114E+01 0.574E+01 -.298E+01
   0.682E+02 -.171E+03 0.202E+03   -.798E+02 0.171E+03 -.206E+03   0.117E+02 -.801E+00 0.400E+01
   -.452E+03 -.273E+03 0.325E+03   0.463E+03 0.271E+03 -.332E+03   -.116E+02 0.204E+01 0.656E+01
   0.143E+03 -.123E+03 0.237E+03   -.154E+03 0.127E+03 -.242E+03   0.106E+02 -.434E+01 0.441E+01
   0.409E+03 -.533E+02 0.342E+03   -.409E+03 0.583E+02 -.344E+03   0.556E+00 -.502E+01 0.205E+01
   0.191E+03 -.834E+02 -.970E+02   -.195E+03 0.779E+02 0.101E+03   0.382E+01 0.559E+01 -.387E+01
   -.964E+02 0.219E+03 -.139E+03   0.957E+02 -.216E+03 0.139E+03   0.748E+00 -.334E+01 -.106E+00
   0.350E+00 -.191E+03 -.256E+03   0.187E+01 0.201E+03 0.262E+03   -.220E+01 -.990E+01 -.583E+01
   0.106E+03 0.181E+03 0.183E+03   -.105E+03 -.182E+03 -.183E+03   -.111E+01 0.374E+00 0.315E+00
   -.223E+03 0.252E+02 0.134E+03   0.222E+03 -.206E+02 -.135E+03   0.102E+01 -.462E+01 0.806E+00
   -.268E+02 -.302E+03 -.335E+03   0.275E+02 0.312E+03 0.340E+03   -.763E+00 -.107E+02 -.567E+01
   -.106E+02 0.125E+03 0.843E+02   0.961E+01 -.118E+03 -.808E+02   0.104E+01 -.662E+01 -.361E+01
   -.101E+03 -.871E+01 -.755E+02   0.991E+02 0.120E+02 0.724E+02   0.176E+01 -.350E+01 0.333E+01
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 -----------------------------------------------------------------------------------------------
   -.574E+01 0.158E+02 0.851E+01   0.256E-12 -.398E-12 -.877E-12   0.564E+01 -.158E+02 -.833E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20679      3.85127      3.58239        -0.067047      0.008900      0.043535
     -1.50160     10.52714     10.47419         0.013439     -0.000879     -0.036141
      5.39117      6.67783      6.08710         0.051780     -0.041932      0.019085
      1.76145      5.49756     10.39948         0.057437     -0.053315     -0.006636
      8.54773      1.56778      6.10492         0.011788     -0.006586      0.022463
     -1.41766     10.74864      7.30469         0.013505      0.049225      0.029184
      5.39144      6.65966      2.89946        -0.008204      0.034012     -0.024540
      1.54896      5.50037      7.28398         0.010178      0.007946      0.008638
      8.49281      1.41221      2.99291        -0.014706     -0.014017      0.027684
     -1.41551      2.69265      1.56123        -0.003797      0.036625     -0.034287
     -1.41602      5.43144     10.48974         0.028921      0.022483      0.016810
      3.00493      8.23021      7.17244         0.003829     -0.007717      0.013270
      5.41028      1.55848      6.22956         0.025365     -0.018424      0.024644
     10.86520      0.21996     11.76396         0.003790     -0.033480     -0.000108
     10.02572      4.19716      2.79723         0.012249      0.064143     -0.050191
     -2.89590      8.12522      7.14535         0.034536     -0.021589     -0.022146
      4.07215      3.94741      2.80422        -0.001397     -0.014206      0.020363
      5.28860      9.42205      1.65714         0.019092      0.067531     -0.013116
     -3.67671     11.95229      1.52679         0.040829      0.029541     -0.027662
      1.49159     10.83414     10.65063         0.016103     -0.009513      0.009045
      8.51778      9.32037     11.82611        -0.009556      0.017810      0.006224
      1.72130      2.77810     11.72937         0.000922     -0.012602      0.011841
      8.42691      6.73273      6.24192         0.014973     -0.015965      0.013250
     -1.50097      5.34676      7.30922         0.004185     -0.017487      0.044992
      8.47053      9.34738      1.60750        -0.019790     -0.021631      0.003669
     -3.76960     12.03303     11.70083         0.012487      0.007935     -0.013106
      5.46964      1.20245      3.00060         0.008468     -0.060873     -0.000179
      5.39491      9.47330     11.76741        -0.033274     -0.015170      0.030956
      3.13227      8.19566     10.41795        -0.017549      0.043833     -0.009801
     10.12898      4.12815      6.04142         0.013209     -0.059180     -0.047799
     -1.28210      2.65402     11.66656        -0.008231      0.058367      0.014873
      1.58672     10.92044      7.38191         0.023203      0.017557      0.032187
     -3.01211      7.97767     10.39206        -0.003792     -0.023232      0.003057
      1.60841      2.57070      1.65106        -0.025441      0.013745     -0.008476
     10.86439      0.14632      1.69980         0.048331      0.024030     -0.002089
      8.39333      6.76768      2.97434         0.015133     -0.043317      0.022215
      3.79994      4.11777      6.03075        -0.025107      0.011408     -0.007695
     11.68227      1.27370      2.29994        -0.004077     -0.038625     -0.012971
     -2.23780      9.16781     11.05195        -0.013247     -0.008471      0.022713
      0.23337      5.86538     10.66908        -0.049800      0.012731      0.027646
     -1.91857      6.65473      6.70930        -0.028777      0.063284     -0.009128
      1.82866      6.98868      6.82761        -0.004081      0.006769     -0.036474
      7.07967      1.96828      6.50924        -0.008843     -0.002330      0.033368
      4.92700     10.80502     11.24738        -0.030997      0.082234     -0.018567
      7.02959      9.70060      1.90824        -0.000922     -0.002262      0.024479
     -4.81590     10.92544     11.55431        -0.038149     -0.014915     -0.021125
      8.79015      2.93359      2.56256         0.009944      0.000781     -0.044143
      4.55263      5.32118      6.61968         0.001884      0.008151     -0.007059
      5.00473      2.50634      2.35422         0.003749      0.038785     -0.003910
      2.26214      9.24881     11.04526         0.013975      0.035322     -0.006835
      0.17582     10.85632      6.76760        -0.023318     -0.015057     -0.018676
      9.27779      5.19035      6.66247        -0.026958      0.036105      0.036942
      0.11908      2.59176     11.05018         0.025738      0.000882     -0.029451
      2.18076      1.20378      2.06562        -0.005404      0.023668      0.044135
      6.99418      6.72546      2.34769        -0.031711      0.029285     -0.031763
     11.49304      4.06182      2.01505         0.013705     -0.051031     -0.042279
     -2.56850     11.73933     10.77380         0.004073      0.006420      0.031062
     -1.91401      4.00951     11.34319         0.001496      0.027835      0.010206
     -2.26172      4.16047      6.56482         0.031848     -0.004073      0.035414
      4.51747      7.94898      6.45343        -0.012650     -0.015632      0.000232
      4.85337      0.16373      7.04753        -0.011385      0.018963     -0.009662
      4.60258      8.31278     11.01867        -0.021135     -0.013317     -0.016022
      4.74462      8.04192      2.46932         0.018982     -0.033076      0.001061
     -2.16953     12.03508      2.39480        -0.047256     -0.010391     -0.032568
     -4.49323      7.96937      6.66948        -0.011748      0.006631      0.003579
      2.36840      4.26279     11.18537        -0.045085     -0.026427      0.027884
      2.45909      3.69406      2.22114         0.010563     -0.000177     -0.043007
      9.28255      0.10295     11.24258        -0.018121     -0.006781     -0.005426
      8.97418      8.19909      2.57389        -0.033310     -0.016316     -0.004142
      9.09338      0.28009      6.98072         0.007387      0.004820      0.016417
      2.30365      4.33132      6.40050        -0.004936      0.000905      0.005864
     -4.48522      8.16550     10.74689        -0.006184      0.027180     -0.019816
      9.37567      0.32883      2.14651        -0.032943      0.009300     -0.013492
      0.20343      2.69235      2.21070         0.022309      0.025178     -0.010218
     -0.13363     10.73412     11.21234        -0.001845      0.011664      0.017088
     -2.49620      6.70052     11.02275         0.020187     -0.012576      0.002716
     -0.02285      5.04788      7.00142         0.001563     -0.004178      0.006373
      2.43599      9.83792      6.75487         0.007868     -0.012931     -0.022252
      4.30266      2.84955      6.67705         0.010397     -0.001220      0.005989
      6.83879      9.20308     11.40744         0.029253     -0.013942     -0.037230
      4.42883     10.82060      2.24146         0.028665     -0.057261     -0.016583
      2.58669      1.34119     11.23181        -0.000085     -0.018911     -0.035193
      9.28280      5.73997      2.32808         0.015676      0.032314     -0.020289
      6.81159      6.61271      6.77431        -0.010511      0.004335      0.037902
      6.96427      0.96198      2.61602        -0.047108      0.016347      0.008136
     -2.06110      9.50766      6.57132        -0.004174     -0.027177     -0.011453
      2.70595      6.79418     10.85409         0.023983      0.010492      0.048844
      4.74511      5.39017      2.20028         0.020784      0.017389     -0.030172
     11.72885      1.59862     11.14057        -0.027612     -0.081413     -0.011288
     -4.46314     10.43686      1.84892        -0.046149     -0.051891      0.015237
      9.67106      2.72389      6.49178        -0.015724     -0.011939      0.005249
     -1.17096      2.46490     13.16914         0.003486     -0.031689     -0.015924
     -1.33769     10.43796      8.89375         0.003837     -0.020286      0.027723
     -1.78473      5.17274      8.77565         0.018491      0.006914     -0.044589
      3.24889      8.28992      8.92631        -0.011022      0.002997      0.041789
      5.29449      1.22579      4.49831         0.036020      0.006692     -0.031300
      5.14008      9.29460     13.24703        -0.000706     -0.006558     -0.032673
      3.63372      0.06163     13.13661        -0.014092      0.055386      0.005512
     10.27420      4.21392      4.55467         0.021369      0.005291      0.011726
      5.49043      6.50737      4.48749        -0.014613     -0.005940      0.005428
     -2.77586      8.00303      8.90976         0.020192     -0.008874      0.032558
      1.96994      5.25854      8.80525        -0.013144      0.023871      0.016941
      3.88688      4.04327      4.53397        -0.007013     -0.000192      0.028279
     10.90808      0.14793      0.19265         0.022757     -0.007453      0.040718
      8.63665      8.82452      0.19023         0.004129      0.003048     -0.023398
      8.77580      1.16106      4.55926         0.001647     -0.042578     -0.031440
      1.53011     10.81402      8.87771         0.005979      0.004863     -0.018258
      1.61012      2.65870      0.13391         0.000498     -0.046811      0.063093
      8.39919      6.71599      4.46232         0.016536      0.031897     -0.037544
 -----------------------------------------------------------------------------------
    total drift:                               -0.096858      0.078629      0.172507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.41870742 eV

  energy  without entropy=    -1006.41870742  energy(sigma->0) =    -1006.41870742
 
 d Force = 0.1540518E-02[ 0.636E-03, 0.244E-02]  d Energy = 0.1893478E-02-0.353E-03
 d Force = 0.3550053E+01[ 0.355E+01, 0.355E+01]  d Ewald  = 0.6009124E+01-0.246E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      2.2089: real time      2.2146


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.62316      0.08243      0.21171
      0.08272      0.14767      0.11125
      0.21233      0.11003      0.01800
  FORCES: max atom, RMS     0.089822    0.044919
  FORCE total and by dimension    0.468970    0.082234
  Stress total and by dimension    0.733817    0.623162


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time    559.3066: real time    560.8617
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54613. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6650. kBytes
   fftplans  :       1526. kBytes
   grid      :       6170. kBytes
   one-center:        484. kBytes
   wavefun   :       9783. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4474.854
                            User time (sec):     4433.238
                          System time (sec):       41.616
                         Elapsed time (sec):     4488.014
  
                   Maximum memory used (kb):      362168.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      6365491
                          Major page faults:            0
                 Voluntary context switches:        68653
