 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.24  07:30:50
 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  0.511  0.505  0.616-  87 2.05  48 2.08  42 2.10
   2  0.107  0.440  0.546-  94 1.60  59 1.62  41 1.62  77 1.64
   3  0.001  0.233  0.102-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.668  0.760  0.572-  78 1.63  60 1.64  95 1.65
   5  0.441  0.332  0.442- 103 1.58  79 1.61  71 1.63  48 1.69
   6  0.336  0.889  0.773-  57 1.58  75 1.63  93 1.63  39 1.63
   7  0.887  0.557  0.222-  69 1.60  83 1.60 109 1.63  55 1.64
   8  0.666  0.116  0.221-  47 1.59  85 1.59 106 1.61  73 1.71
   9  0.988  0.764  0.900-  72 1.60 105 1.61  46 1.63  80 1.63
  10  0.198  0.987  0.896-  57 1.68  46 1.72  98 1.76  82 1.78
  11  0.759  0.744  0.902-  80 1.66  97 1.76  44 1.78  62 1.79
  12  0.998  0.777  0.121- 105 1.69  69 1.70  90 1.73  45 1.85
  13  0.235  0.239  0.112-  74 1.68  54 1.73 108 1.75  67 1.77
  14  0.008  0.228  0.889-  92 1.70  53 1.73  58 1.76  89 1.77
  15  0.891  0.344  0.235-  83 1.70  56 1.71  47 1.73  99 1.81
  16  0.451  0.117  0.206-  85 1.71  64 1.72  96 1.76  49 1.78
  17  0.324  0.429  0.760-  66 1.70  40 1.73 102 1.77  87 1.79
  18  0.665  0.098  0.430- 106 1.71  91 1.74  70 1.75  43 1.78
  19  0.338  0.893  0.554-  93 1.68  86 1.76  61 1.78  51 1.79
  20  0.677  0.565  0.223-  55 1.68  88 1.74  63 1.77 100 1.80
  21  0.552  0.893  0.786-  75 1.67 107 1.75  68 1.76  50 1.81
  22  0.121  0.668  0.770-  72 1.67  39 1.71  76 1.79 101 1.80
  23  0.878  0.541  0.452- 109 1.67  65 1.75  52 1.77  84 1.81
  24  0.112  0.441  0.771-  76 1.49  58 1.52  40 1.53  94 1.57
  25  0.451  0.116  0.437-  96 1.50  61 1.51  43 1.52  79 1.60
  26  0.665  0.555  0.456- 100 1.48  84 1.50  60 1.55  48 1.62
  27  0.105  0.660  0.545- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.450  0.349  0.216-  88 1.50  67 1.51  49 1.51 103 1.60
  29  0.561  0.665  0.774-  62 1.50  50 1.50  87 1.56  95 1.59
  30  0.891  0.331  0.454-  99 1.50  91 1.51  52 1.53  59 1.58
  31  0.223  0.008  0.120-  90 1.50  98 1.51  64 1.53  54 1.54
  32  0.308  0.421  0.542-  42 1.49 102 1.54  77 1.56  71 1.59
  33  0.556  0.889  0.556- 107 1.51  51 1.51  70 1.51  78 1.59
  34  0.246  0.233  0.893-  82 1.50 108 1.53  53 1.53  66 1.55
  35  0.773  0.786  0.122-  45 1.49  63 1.52  97 1.52  81 1.63
  36  0.782  0.986  0.881-  89 1.50  44 1.51  68 1.51 104 1.62
  37  0.790  0.011  0.098-  73 1.50  38 1.51  81 1.56 104 1.56
  38  0.916  0.083  0.099-  37 1.51   3 1.76
  39  0.263  0.750  0.761-   6 1.63  22 1.71
  40  0.229  0.469  0.802-  24 1.53  17 1.73
  41  0.129  0.561  0.506-  27 1.61   2 1.62
  42  0.405  0.539  0.536-  32 1.49   1 2.10
  43  0.567  0.141  0.467-  25 1.52  18 1.78
  44  0.785  0.878  0.859-  36 1.51  11 1.78
  45  0.894  0.826  0.131-  35 1.49  12 1.85
  46  0.055  0.903  0.894-   9 1.63  10 1.72
  47  0.749  0.248  0.243-   8 1.59  15 1.73
  48  0.552  0.445  0.493-  26 1.62   5 1.69   1 2.08
  49  0.468  0.253  0.178-  28 1.51  16 1.78
  50  0.524  0.749  0.804-  29 1.50  21 1.81
  51  0.442  0.857  0.521-  33 1.51  19 1.79
  52  0.859  0.414  0.502-  30 1.53  23 1.77
  53  0.131  0.223  0.885-  34 1.53  14 1.73
  54  0.214  0.111  0.158-  31 1.54  13 1.73
  55  0.773  0.538  0.173-   7 1.64  20 1.68
  56  0.953  0.271  0.188-   3 1.56  15 1.71
  57  0.271  0.937  0.835-   6 1.58  10 1.68
  58  0.024  0.320  0.797-  24 1.52  14 1.76
  59  0.986  0.335  0.517-  30 1.58   2 1.62
  60  0.656  0.655  0.502-  26 1.55   4 1.64
  61  0.359  0.006  0.478-  25 1.51  19 1.78
  62  0.628  0.647  0.847-  29 1.50  11 1.79
  63  0.698  0.702  0.197-  35 1.52  20 1.77
  64  0.323  0.010  0.168-  31 1.53  16 1.72
  65  0.008  0.651  0.488-  27 1.52  23 1.75
  66  0.331  0.335  0.833-  34 1.55  17 1.70
  67  0.340  0.338  0.190-  28 1.51  13 1.77
  68  0.686  0.987  0.832-  36 1.51  21 1.76
  69  0.980  0.689  0.212-   7 1.60  12 1.70
  70  0.649  0.993  0.508-  33 1.51  18 1.75
  71  0.330  0.334  0.479-  32 1.59   5 1.63
  72  0.039  0.709  0.828-   9 1.60  22 1.67
  73  0.727  0.062  0.144-  37 1.50   8 1.71
  74  0.121  0.254  0.119-   3 1.57  13 1.68
  75  0.453  0.920  0.824-   6 1.63  21 1.67
  76  0.084  0.528  0.808-  24 1.49  22 1.79
  77  0.199  0.408  0.501-  32 1.56   2 1.64
  78  0.575  0.785  0.527-  33 1.59   4 1.63
  79  0.437  0.219  0.480-  25 1.60   5 1.61
  80  0.858  0.715  0.870-   9 1.63  11 1.66
  81  0.755  0.895  0.147-  37 1.56  35 1.63
  82  0.241  0.126  0.852-  34 1.50  10 1.78
  83  0.925  0.469  0.182-   7 1.60  15 1.70
  84  0.762  0.552  0.501-  26 1.50  23 1.81
  85  0.556  0.094  0.169-   8 1.59  16 1.71
  86  0.210  0.772  0.524-  27 1.51  19 1.76
  87  0.462  0.547  0.743-  29 1.56  17 1.79   1 2.05
  88  0.542  0.465  0.189-  28 1.50  20 1.74
  89  0.891  0.092  0.863-  36 1.50  14 1.77
  90  0.119  0.902  0.150-  31 1.50  12 1.73
  91  0.797  0.209  0.460-  30 1.51  18 1.74
  92  0.982  0.268  0.998-   3 1.60  14 1.70
  93  0.361  0.943  0.667-   6 1.63  19 1.68
  94  0.119  0.445  0.659-  24 1.57   2 1.60
  95  0.634  0.706  0.679-  29 1.59   4 1.65
  96  0.442  0.120  0.331-  25 1.50  16 1.76
  97  0.726  0.747  0.023-  35 1.52  11 1.76
  98  0.244  0.017  0.014-  31 1.51  10 1.76
  99  0.940  0.369  0.357-  30 1.50  15 1.81
 100  0.661  0.559  0.351-  26 1.48  20 1.80
 101  0.073  0.636  0.648-  27 1.50  22 1.80
 102  0.284  0.372  0.643-  32 1.54  17 1.77
 103  0.453  0.345  0.330-   5 1.58  28 1.60
 104  0.748  0.980  0.993-  37 1.56  36 1.62
 105  0.990  0.727  0.008-   9 1.61  12 1.69
 106  0.643  0.044  0.316-   8 1.61  18 1.71
 107  0.573  0.903  0.663-  33 1.51  21 1.75
 108  0.287  0.260  0.996-  34 1.53  13 1.75
 109  0.854  0.529  0.335-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.4775396945
 B/A-ratio  =     1.0151478322
 C/A-ratio  =     1.0418100772
 COS(alpha) =     0.0057922010
 COS(beta)  =     0.0242922081
 COS(gamma) =     0.4811687360
  
  Lattice vectors:
  
 A1 = (  -6.8107498359,  11.6289528086,  -0.1588063725)
 A2 = (   7.0223244736,  11.7419982851,  -0.0349128515)
 A3 = (  -0.1271919933,   0.1290856504, -14.0398671588)


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 :    2268.9610

  direct lattice vectors                    reciprocal lattice vectors
    13.833074310  0.113045477  0.123893521     0.071948549  0.042134626 -0.000264412
    -6.810749836 11.628952809 -0.158806373    -0.000706551  0.085589293  0.000793328
     0.127191993 -0.129085650 14.039867159    -0.000642895  0.000596296  0.071237052

  length of vectors
    13.834090998 13.477539694 14.041036669     0.083378597  0.085595885  0.071242448

  position of ions in fractional coordinates (direct lattice)
     0.511469103  0.505165101  0.616373242
     0.107234373  0.440164922  0.545945721
     0.000542063  0.233315289  0.101553476
     0.668031445  0.760082355  0.572033196
     0.440689550  0.332402230  0.441712186
     0.336103143  0.888739160  0.773343939
     0.887283528  0.556873811  0.222332535
     0.666276828  0.115799454  0.220896217
     0.987626089  0.763640173  0.900234410
     0.197770431  0.986806318  0.895645901
     0.758822742  0.743818317  0.901625734
     0.997595653  0.777337358  0.121148970
     0.234979817  0.238605349  0.112146124
     0.008387885  0.227722271  0.889114331
     0.890779372  0.343878609  0.235139203
     0.450620302  0.117126339  0.206046905
     0.323560409  0.429428351  0.760028974
     0.664583938  0.098450251  0.429897448
     0.337690853  0.893372980  0.553910863
     0.677291784  0.564971807  0.223412881
     0.552480180  0.893229648  0.786130233
     0.120526610  0.668471674  0.769778418
     0.877578298  0.540844349  0.451511212
     0.112236683  0.441267603  0.771097530
     0.451306139  0.115861666  0.437076244
     0.665400231  0.554617578  0.456196786
     0.105269849  0.660089678  0.544999552
     0.449918817  0.348770634  0.216091556
     0.560895626  0.665114636  0.774178322
     0.890825704  0.331008617  0.454290696
     0.223177879  0.008162500  0.120455166
     0.308470198  0.420720679  0.542417679
     0.556323796  0.889052565  0.556196227
     0.246012249  0.232815929  0.892861476
     0.772783177  0.786306794  0.122365519
     0.781549640  0.986137433  0.881331954
     0.790333459  0.010764115  0.097555912
     0.915597921  0.083237686  0.099023429
     0.262584261  0.749919431  0.760551849
     0.229160891  0.469250658  0.801675217
     0.128901593  0.561219112  0.505501800
     0.404515872  0.539236329  0.536220971
     0.566754112  0.141023757  0.466566573
     0.784948914  0.878049502  0.858788880
     0.894160156  0.826130093  0.131325413
     0.054771726  0.902502316  0.893688602
     0.748974238  0.247557514  0.242888086
     0.552326054  0.444646543  0.493359433
     0.468396161  0.253492342  0.178400081
     0.523687518  0.748676121  0.803779856
     0.441593169  0.856744950  0.521292108
     0.858596274  0.413674211  0.502204558
     0.131150398  0.223142405  0.884925185
     0.213588388  0.111222130  0.157718544
     0.772919211  0.538158441  0.173035861
     0.952556423  0.271285116  0.187705345
     0.271439948  0.936755433  0.835305023
     0.023877753  0.320417146  0.796534446
     0.986237286  0.334540064  0.517447398
     0.655810306  0.654980969  0.501978285
     0.358896379  0.006488530  0.478194379
     0.628140883  0.647388510  0.847486730
     0.698318565  0.701916269  0.196852714
     0.322725844  0.010128422  0.168391749
     0.008497190  0.650856228  0.487953194
     0.331405232  0.334797967  0.832917811
     0.340045874  0.337955659  0.189689965
     0.685991813  0.987218876  0.832203494
     0.979786535  0.688561934  0.212393593
     0.648957151  0.992942583  0.508468425
     0.329631188  0.334306727  0.479036291
     0.038985828  0.708723057  0.827684847
     0.727012392  0.062433888  0.143556925
     0.121342360  0.253768833  0.118744001
     0.452997114  0.920346318  0.824052059
     0.084044066  0.528457859  0.808338840
     0.198952791  0.408385565  0.500962089
     0.574783279  0.785071131  0.526791060
     0.436742786  0.218793146  0.480184980
     0.858158860  0.714507776  0.869673722
     0.755072939  0.895205970  0.147102771
     0.240562602  0.125719980  0.852429637
     0.924627402  0.469133401  0.181621358
     0.761934097  0.552475277  0.500925143
     0.555832595  0.093737281  0.168956726
     0.209598937  0.772294385  0.524463825
     0.462106908  0.546781024  0.742704435
     0.542443341  0.465406830  0.188595680
     0.891228998  0.091850913  0.862789961
     0.118919566  0.901803503  0.150362691
     0.796739041  0.209051894  0.459577994
     0.981805566  0.267621671  0.998137311
     0.361029557  0.942820501  0.667158044
     0.118750930  0.445470226  0.659321432
     0.633893101  0.705587454  0.679184670
     0.441786451  0.120315806  0.331275030
     0.725721736  0.747119482  0.022976608
     0.243695878  0.016795561  0.014091416
     0.939982230  0.369062990  0.356600349
     0.660745006  0.559317725  0.351137399
     0.073342101  0.636462478  0.648124354
     0.283849426  0.371953276  0.643262240
     0.452751058  0.345475348  0.329590743
     0.747839451  0.980449549  0.992722460
     0.989755948  0.726707865  0.008233120
     0.643007551  0.043565458  0.316485121
     0.572839686  0.902541195  0.662643913
     0.287116792  0.259731291  0.995529299
     0.853614678  0.529093848  0.334620807

  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)
     0.071948549  0.042134626 -0.000264412     1.000000000 -0.000000000  0.000000000
    -0.000706551  0.085589293  0.000793328     0.000000000  1.000000000  0.000000000
    -0.000642895  0.000596296  0.071237052     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083378597  0.085595885  0.071242448

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   2717   max aug-charges    IRDMAX=   9831
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.09, 10.36,  9.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.19, 20.72, 19.89 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.  27.63 26.92 28.04*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=  -0.437E-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.               =      20.82       140.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.142398  2.158818 17.756586  1.305072
  Thomas-Fermi vector in A             =   2.279096
 
 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 :     2268.96
      direct lattice vectors                 reciprocal lattice vectors
    13.833074310  0.113045477  0.123893521     0.071948549  0.042134626 -0.000264412
    -6.810749836 11.628952809 -0.158806373    -0.000706551  0.085589293  0.000793328
     0.127191993 -0.129085650 14.039867159    -0.000642895  0.000596296  0.071237052

  length of vectors
    13.834090998 13.477539694 14.041036669     0.083378597  0.085595885  0.071242448


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2269.33
      direct lattice vectors                 reciprocal lattice vectors
    13.834496702  0.116071842  0.124542026     0.071932110  0.042122730 -0.000271434
    -6.808995978 11.626561091 -0.158239026    -0.000725235  0.085595935  0.000786720
     0.127928027 -0.127975941 14.041838373    -0.000646164  0.000590989  0.071227019

  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) 
   0.51146910  0.50516510  0.61637324
   0.10723437  0.44016492  0.54594572
   0.00054206  0.23331529  0.10155348
   0.66803144  0.76008235  0.57203320
   0.44068955  0.33240223  0.44171219
   0.33610314  0.88873916  0.77334394
   0.88728353  0.55687381  0.22233253
   0.66627683  0.11579945  0.22089622
   0.98762609  0.76364017  0.90023441
   0.19777043  0.98680632  0.89564590
   0.75882274  0.74381832  0.90162573
   0.99759565  0.77733736  0.12114897
   0.23497982  0.23860535  0.11214612
   0.00838789  0.22772227  0.88911433
   0.89077937  0.34387861  0.23513920
   0.45062030  0.11712634  0.20604691
   0.32356041  0.42942835  0.76002897
   0.66458394  0.09845025  0.42989745
   0.33769085  0.89337298  0.55391086
   0.67729178  0.56497181  0.22341288
   0.55248018  0.89322965  0.78613023
   0.12052661  0.66847167  0.76977842
   0.87757830  0.54084435  0.45151121
   0.11223668  0.44126760  0.77109753
   0.45130614  0.11586167  0.43707624
   0.66540023  0.55461758  0.45619679
   0.10526985  0.66008968  0.54499955
   0.44991882  0.34877063  0.21609156
   0.56089563  0.66511464  0.77417832
   0.89082570  0.33100862  0.45429070
   0.22317788  0.00816250  0.12045517
   0.30847020  0.42072068  0.54241768
   0.55632380  0.88905256  0.55619623
   0.24601225  0.23281593  0.89286148
   0.77278318  0.78630679  0.12236552
   0.78154964  0.98613743  0.88133195
   0.79033346  0.01076412  0.09755591
   0.91559792  0.08323769  0.09902343
   0.26258426  0.74991943  0.76055185
   0.22916089  0.46925066  0.80167522
   0.12890159  0.56121911  0.50550180
   0.40451587  0.53923633  0.53622097
   0.56675411  0.14102376  0.46656657
   0.78494891  0.87804950  0.85878888
   0.89416016  0.82613009  0.13132541
   0.05477173  0.90250232  0.89368860
   0.74897424  0.24755751  0.24288809
   0.55232605  0.44464654  0.49335943
   0.46839616  0.25349234  0.17840008
   0.52368752  0.74867612  0.80377986
   0.44159317  0.85674495  0.52129211
   0.85859627  0.41367421  0.50220456
   0.13115040  0.22314241  0.88492518
   0.21358839  0.11122213  0.15771854
   0.77291921  0.53815844  0.17303586
   0.95255642  0.27128512  0.18770534
   0.27143995  0.93675543  0.83530502
   0.02387775  0.32041715  0.79653445
   0.98623729  0.33454006  0.51744740
   0.65581031  0.65498097  0.50197829
   0.35889638  0.00648853  0.47819438
   0.62814088  0.64738851  0.84748673
   0.69831856  0.70191627  0.19685271
   0.32272584  0.01012842  0.16839175
   0.00849719  0.65085623  0.48795319
   0.33140523  0.33479797  0.83291781
   0.34004587  0.33795566  0.18968996
   0.68599181  0.98721888  0.83220349
   0.97978653  0.68856193  0.21239359
   0.64895715  0.99294258  0.50846842
   0.32963119  0.33430673  0.47903629
   0.03898583  0.70872306  0.82768485
   0.72701239  0.06243389  0.14355692
   0.12134236  0.25376883  0.11874400
   0.45299711  0.92034632  0.82405206
   0.08404407  0.52845786  0.80833884
   0.19895279  0.40838557  0.50096209
   0.57478328  0.78507113  0.52679106
   0.43674279  0.21879315  0.48018498
   0.85815886  0.71450778  0.86967372
   0.75507294  0.89520597  0.14710277
   0.24056260  0.12571998  0.85242964
   0.92462740  0.46913340  0.18162136
   0.76193410  0.55247528  0.50092514
   0.55583259  0.09373728  0.16895673
   0.20959894  0.77229438  0.52446382
   0.46210691  0.54678102  0.74270443
   0.54244334  0.46540683  0.18859568
   0.89122900  0.09185091  0.86278996
   0.11891957  0.90180350  0.15036269
   0.79673904  0.20905189  0.45957799
   0.98180557  0.26762167  0.99813731
   0.36102956  0.94282050  0.66715804
   0.11875093  0.44547023  0.65932143
   0.63389310  0.70558745  0.67918467
   0.44178645  0.12031581  0.33127503
   0.72572174  0.74711948  0.02297661
   0.24369588  0.01679556  0.01409142
   0.93998223  0.36906299  0.35660035
   0.66074501  0.55931773  0.35113740
   0.07334210  0.63646248  0.64812435
   0.28384943  0.37195328  0.64326224
   0.45275106  0.34547535  0.32959074
   0.74783945  0.98044955  0.99272246
   0.98975595  0.72670787  0.00823312
   0.64300755  0.04356546  0.31648512
   0.57283969  0.90254119  0.66264391
   0.28711679  0.25973129  0.99552930
   0.85361468  0.52909385  0.33462081
 
 position of ions in cartesian coordinates  (Angst):
   3.71303472  5.85279545  8.63694271
  -1.44503220  5.06030571  7.60839004
  -1.56863689  2.70016467  1.38881251
   4.13695589  8.84063849  7.99332892
   3.88836512  3.85828910  6.20339140
  -1.30527718 10.27327309 10.75814973
   8.50940967  6.54746272  3.14301282
   8.45607199  1.39343143  3.16551123
   8.57544551  8.87577485 12.64026108
  -3.87119891 11.38226612 12.44254082
   5.54557048  8.61922264 12.63459566
   8.52097370  9.13675454  1.70106496
   1.63967601  2.78681729  1.56573711
  -1.32184096  2.53434786 12.44792256
  10.01005388  4.06929360  3.35707486
   5.46195345  1.38639955  2.93009971
   1.64777571  4.93227023 10.64259692
   8.57739848  1.16450794  6.10240617
  -1.34278419 10.35566470  7.67679933
   5.54956226  6.61775586  3.13087811
   1.65892518 10.34830268 10.96376219
  -2.78763014  7.68788319 10.71636164
   8.51347886  6.33037605  6.36199417
  -1.35470744  5.04463036 10.76993617
   5.50943913  1.34194770  6.17400674
   5.48519385  6.46595367  6.39930424
  -2.97018044  7.61770037  7.55993711
   3.87585600  4.07880421  3.03425176
   3.32745076  7.69805811 10.83322769
  10.12622342  3.89134500  6.43598228
   3.04696437  0.10460154  1.71752857
   1.47065906  4.85739374  7.58687649
   1.71129751 10.32984326  7.73665884
   1.93101950  2.61996042 12.52916319
   5.35019216  9.21548861  1.68886793
   4.20699725 11.44232902 12.31400759
  10.87183811  0.20192594  1.46587984
  12.11121800  1.05868882  1.49049376
  -1.37842994  8.65228531 10.59148743
   0.07601745  5.37931460 11.20928511
  -1.97492188  6.47570928  7.02402301
   1.99129738  6.24726408  7.49295393
   6.93881774  1.64380056  6.59835439
   4.98731222 10.18867383 12.01509203
   6.75912203  9.69115641  1.82337728
  -5.27538611 10.38598617 12.41073199
   8.70545742  2.93214943  3.46359580
   4.67474234  5.16952601  6.92451782
   4.77557704  2.97777166  2.52248848
   2.24739695  8.66176334 11.23094936
   0.33981977  9.94567537  7.23752592
   9.12347089  4.84283090  7.09156570
   0.40700150  2.49550732 12.40504429
   2.21713848  1.29718290  2.22314684
   7.04859514  6.32325768  2.43969720
  11.35300335  3.23821393  2.71029187
  -2.51891383 10.81634389 11.61243847
  -1.75066549  3.62599398 11.13531183
  11.43004014  3.93504525  7.33395404
   4.67480878  7.62608098  7.02494394
   4.98127102  0.05429839  6.75722008
   4.38771185  7.49006054 11.87361428
   4.90435458  8.21608206  2.73883432
   4.41672652  0.13252868  2.40257297
  -4.25321295  7.50674917  6.74849065
   2.41006847  3.82329589 11.68194634
   2.42627544  3.94402481  2.65168188
   2.87152455 11.45044446 11.61223979
   8.89085163  8.09059770  2.99401901
   2.27906207 11.55460814  7.06154511
   2.34386281  3.86306376  6.71335503
  -4.18236670  8.13927191 11.51286566
   9.64985414  0.78969506  2.09567738
  -0.03471487  2.94945484  1.64188343
   0.10290703 10.64749988 11.47954799
  -2.33379224  6.05056736 11.27545997
   0.03443518  4.70692016  6.99323591
   2.67110035  9.12653061  7.34261412
   4.61242571  2.53172198  6.76109718
   7.11525709  8.29372579 12.20295546
   4.36666646 10.47667670  2.01668759
   2.57989525  1.37914979 11.97783788
   9.61839011  5.53661041  2.58999371
   6.84083375  6.44617988  7.03958457
   7.07194236  1.13109089  2.42610797
  -2.29379858  8.93696841  7.26672511
   2.76283649  6.31485733 10.39789134
   4.35787742  5.44916983  2.64115394
  11.81260334  1.05750553 12.20928743
  -4.47780994 10.48106403  1.98259343
   9.65600484  2.46179743  6.51792602
  11.88564017  3.09430326 14.09285457
  -1.34230871 10.91870734  9.26181363
  -1.30743542  5.10866755  9.20075429
   4.04949759  8.18922896  9.50214601
   5.33395947  1.40632594  4.68668498
   4.95344126  8.76729081  0.29385342
   3.25846514  0.22104450  0.22536671
  10.53460504  4.35204485  5.06446968
   5.37542353  6.53364687  4.92296124
  -3.23780375  7.32601956  9.00759215
   1.47504729  4.27447907  9.00741495
   3.95191417  4.02615254  4.62863948
   3.79358844 11.35799518 13.87464229
   8.74298928  8.56167613  0.12281042
   8.63831217  0.53845606  4.51615505
   1.86143465 10.47482808  9.23107434
   2.32936642  2.92435163 13.97142403
   8.24715052  6.20610993  4.71976553
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75667

 maximum and minimum number of plane-waves per node :      1894     1889

 maximum number of plane-waves:     75667
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      44301.47 KBytes
  max/ min on nodes  :       1695.81        957.59


 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    55554. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7068. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.8423: real time      2.8497
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          395
 Maximum index for augmentation-charges          342 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0034: real time      0.0035


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




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


    POTLOK:  cpu time      0.4988: real time      0.5006
    SETDIJ:  cpu time      1.7977: real time      1.8021
    TRIAL :  cpu time      3.2846: real time      3.2965
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.5907: real time      5.6091

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1001540E+04  (-0.7614435E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0635670 magnetization      -0.0561979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.78636288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96515088
  PAW double counting   =     84671.63431600   -92104.42445454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.44426264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53966973 eV

  energy without entropy =    -1001.53966973  energy(sigma->0) =    -1001.53966973


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




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


    TRIAL :  cpu time      2.8952: real time      2.9022
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8962: real time      2.9035

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.8169995E-04  (-0.8170049E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0635670 magnetization      -0.0561979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.78636288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96515088
  PAW double counting   =     84671.63431600   -92104.42445454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.44434434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53975143 eV

  energy without entropy =    -1001.53975143  energy(sigma->0) =    -1001.53975143


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




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


    TRIAL :  cpu time      3.3798: real time      3.3886
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3808: real time      3.3899

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.1160943E-04  (-0.1160903E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0635670 magnetization      -0.0561979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.78636288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96515088
  PAW double counting   =     84671.63431600   -92104.42445454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.44435595
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53976304 eV

  energy without entropy =    -1001.53976304  energy(sigma->0) =    -1001.53976304


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




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


    TRIAL :  cpu time      2.9516: real time      2.9586
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9527: real time      2.9600

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.3330788E-05  (-0.3330343E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0635670 magnetization      -0.0561979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.78636288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96515088
  PAW double counting   =     84671.63431600   -92104.42445454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.44435928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53976637 eV

  energy without entropy =    -1001.53976637  energy(sigma->0) =    -1001.53976637


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




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


    TRIAL :  cpu time      2.2146: real time      2.2199
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1761: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      2.3919: real time      2.3978

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.8063653E-06  (-0.8062492E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0691163 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.78636288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96515088
  PAW double counting   =     84671.63431600   -92104.42445454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.44436009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53976718 eV

  energy without entropy =    -1001.53976718  energy(sigma->0) =    -1001.53976718


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




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


    POTLOK:  cpu time      0.4160: real time      0.4170
    SETDIJ:  cpu time      1.7878: real time      1.7921
    TRIAL :  cpu time      1.8536: real time      1.8595
    CORREC:  cpu time      3.1256: real time      3.1336
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3257: real time      7.3457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7511022E-04  (-0.1731366E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692313 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.74451514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96944589
  PAW double counting   =     84670.95494628   -92103.96532158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.27034119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53984229 eV

  energy without entropy =    -1001.53984229  energy(sigma->0) =    -1001.53984229


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




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


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      1.8405: real time      1.8453
    CORREC:  cpu time      3.2256: real time      3.2335
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.5059: real time      7.5248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1667882E-05  (-0.8355199E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692180 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.79240487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97120402
  PAW double counting   =     84671.01127688   -92104.04021240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.20565104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53984396 eV

  energy without entropy =    -1001.53984396  energy(sigma->0) =    -1001.53984396


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




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


    POTLOK:  cpu time      0.4253: real time      0.4264
    SETDIJ:  cpu time      1.8973: real time      1.9018
    TRIAL :  cpu time      1.8603: real time      1.8650
    CORREC:  cpu time      3.1891: real time      3.1969
    EDDIAG:  cpu time      0.4615: real time      0.4627
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.9926: real time      8.0127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7158087E-07  (-0.2519019E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692043 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.84856981
  Ewald energy   TEWEN  =     -5006.60946796
  -Hartree energ DENC   =    -64693.79788039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97138429
  PAW double counting   =     84671.01905606   -92104.04884367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19950362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53984389 eV

  energy without entropy =    -1001.53984389  energy(sigma->0) =    -1001.53984389


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


  average scaling for gradient   0.8267


 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 -88.1705       2 -54.4829       3 -51.8885       4 -54.7731       5 -55.1404
       6 -50.6804       7 -50.6340       8 -52.1104       9 -50.3856      10-103.7177
      11-105.4264      12-103.8902      13-104.8662      14-105.5305      15-103.9599
      16-105.1853      17-106.4646      18-105.5601      19-105.4167      20-105.5157
      21-105.5550      22-104.2090      23-105.5016      24 -85.2802      25 -85.4772
      26 -86.6429      27 -85.1858      28 -85.3415      29 -86.2094      30 -85.1191
      31 -83.7391      32 -85.8593      33 -85.4217      34 -84.4245      35 -85.4059
      36 -85.7234      37 -86.3831      38-126.1152      39-122.8459      40-125.5855
      41-126.3599      42-125.0254      43-125.5164      44-125.6224      45-125.0466
      46-122.4191      47-123.4762      48-127.8978      49-125.3157      50-126.0137
      51-125.4942      52-125.2661      53-124.8883      54-124.2170      55-123.1234
      56-123.3836      57-122.5498      58-125.3633      59-126.3072      60-127.4646
      61-125.4122      62-125.8706      63-125.4454      64-124.1961      65-125.2704
      66-125.0505      67-125.1829      68-125.6237      69-122.5435      70-125.4185
      71-127.0368      72-122.5685      73-126.3689      74-123.6934      75-123.1109
      76-124.9152      77-126.8798      78-126.6082      79-126.7504      80-122.9677
      81-127.0813      82-124.2534      83-122.6044      84-126.2554      85-123.6690
      86-125.3612      87-126.9202      88-125.3396      89-125.7217      90-123.9669
      91-125.4066      92-123.7587      93-123.0563      94-126.5478      95-127.2811
      96-125.4325      97-125.5446      98-123.9458      99-124.8709     100-126.3527
     101-124.9258     102-126.0730     103-126.8394     104-127.2348     105-122.4060
     106-123.8670     107-125.5794     108-124.6633     109-123.2803
 
 
 
 E-fermi :  -0.8085     XC(G=0):  -6.7298     alpha+bet : -6.1980

 Fermi energy:        -0.8085369024

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0960      1.00000
      2    -140.6259      1.00000
      3    -140.4318      1.00000
      4    -138.0437      1.00000
      5    -137.8131      1.00000
      6    -136.6106      1.00000
      7    -136.5577      1.00000
      8    -136.3191      1.00000
      9    -115.4435      1.00000
     10    -107.2889      1.00000
     11    -106.3842      1.00000
     12    -106.3785      1.00000
     13    -106.3553      1.00000
     14    -106.3404      1.00000
     15    -106.3264      1.00000
     16    -106.2463      1.00000
     17    -106.2416      1.00000
     18    -106.0082      1.00000
     19    -105.6889      1.00000
     20    -105.0307      1.00000
     21    -104.7831      1.00000
     22    -104.7157      1.00000
     23    -104.5407      1.00000
     24     -95.3461      1.00000
     25     -95.3160      1.00000
     26     -95.2888      1.00000
     27     -94.8540      1.00000
     28     -94.8266      1.00000
     29     -94.7540      1.00000
     30     -94.6728      1.00000
     31     -94.6423      1.00000
     32     -94.6394      1.00000
     33     -92.3357      1.00000
     34     -92.2267      1.00000
     35     -92.2135      1.00000
     36     -92.1101      1.00000
     37     -91.9927      1.00000
     38     -91.9776      1.00000
     39     -90.8335      1.00000
     40     -90.8289      1.00000
     41     -90.8147      1.00000
     42     -90.8034      1.00000
     43     -90.7735      1.00000
     44     -90.7431      1.00000
     45     -90.5457      1.00000
     46     -90.5309      1.00000
     47     -90.5252      1.00000
     48     -71.5027      1.00000
     49     -71.3633      1.00000
     50     -71.2643      1.00000
     51     -67.0477      1.00000
     52     -67.0195      1.00000
     53     -66.9847      1.00000
     54     -66.1465      1.00000
     55     -66.1358      1.00000
     56     -66.1291      1.00000
     57     -66.1239      1.00000
     58     -66.1206      1.00000
     59     -66.1054      1.00000
     60     -66.0996      1.00000
     61     -66.0914      1.00000
     62     -66.0724      1.00000
     63     -66.0693      1.00000
     64     -66.0604      1.00000
     65     -66.0466      1.00000
     66     -66.0461      1.00000
     67     -66.0124      1.00000
     68     -66.0117      1.00000
     69     -66.0076      1.00000
     70     -65.9992      1.00000
     71     -65.9984      1.00000
     72     -65.9808      1.00000
     73     -65.9267      1.00000
     74     -65.9130      1.00000
     75     -65.7827      1.00000
     76     -65.7370      1.00000
     77     -65.6897      1.00000
     78     -65.4408      1.00000
     79     -65.4225      1.00000
     80     -65.3886      1.00000
     81     -64.8059      1.00000
     82     -64.7735      1.00000
     83     -64.6968      1.00000
     84     -64.5534      1.00000
     85     -64.5111      1.00000
     86     -64.4952      1.00000
     87     -64.4675      1.00000
     88     -64.4480      1.00000
     89     -64.3856      1.00000
     90     -64.3091      1.00000
     91     -64.2718      1.00000
     92     -64.2256      1.00000
     93     -26.0507      1.00000
     94     -26.0279      1.00000
     95     -25.4978      1.00000
     96     -25.4627      1.00000
     97     -24.9972      1.00000
     98     -24.9623      1.00000
     99     -24.9095      1.00000
    100     -24.8453      1.00000
    101     -24.7037      1.00000
    102     -24.6117      1.00000
    103     -24.4300      1.00000
    104     -24.2958      1.00000
    105     -24.2223      1.00000
    106     -23.7736      1.00000
    107     -23.7362      1.00000
    108     -23.6056      1.00000
    109     -23.3858      1.00000
    110     -23.2764      1.00000
    111     -23.2064      1.00000
    112     -23.1715      1.00000
    113     -23.1322      1.00000
    114     -23.0764      1.00000
    115     -23.0653      1.00000
    116     -23.0326      1.00000
    117     -22.9447      1.00000
    118     -22.8494      1.00000
    119     -22.8170      1.00000
    120     -22.7963      1.00000
    121     -22.6789      1.00000
    122     -22.5950      1.00000
    123     -22.5031      1.00000
    124     -22.3696      1.00000
    125     -22.2749      1.00000
    126     -22.2295      1.00000
    127     -22.2012      1.00000
    128     -22.1271      1.00000
    129     -22.1132      1.00000
    130     -22.1018      1.00000
    131     -22.0192      1.00000
    132     -21.9977      1.00000
    133     -21.9773      1.00000
    134     -21.9550      1.00000
    135     -21.9151      1.00000
    136     -21.8814      1.00000
    137     -21.8547      1.00000
    138     -21.8415      1.00000
    139     -21.6828      1.00000
    140     -21.6407      1.00000
    141     -21.4785      1.00000
    142     -21.2943      1.00000
    143     -21.0944      1.00000
    144     -20.8793      1.00000
    145     -20.7995      1.00000
    146     -20.7250      1.00000
    147     -20.6883      1.00000
    148     -20.6084      1.00000
    149     -20.3878      1.00000
    150     -20.2957      1.00000
    151     -19.9809      1.00000
    152     -19.9701      1.00000
    153     -19.9320      1.00000
    154     -19.8388      1.00000
    155     -19.6044      1.00000
    156     -19.3040      1.00000
    157     -19.2518      1.00000
    158     -19.0685      1.00000
    159     -19.0131      1.00000
    160     -18.9332      1.00000
    161     -18.8365      1.00000
    162     -18.8148      1.00000
    163     -18.6279      1.00000
    164     -18.4794      1.00000
    165     -14.5215      1.00000
    166     -14.4601      1.00000
    167     -13.8703      1.00000
    168     -13.4892      1.00000
    169     -13.0832      1.00000
    170     -12.8986      1.00000
    171     -12.5566      1.00000
    172     -12.4160      1.00000
    173     -12.3309      1.00000
    174     -12.0365      1.00000
    175     -11.9258      1.00000
    176     -11.7066      1.00000
    177     -11.5277      1.00000
    178     -11.2832      1.00000
    179     -11.0443      1.00000
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    181     -10.8428      1.00000
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    183     -10.6127      1.00000
    184     -10.4821      1.00000
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    187     -10.1519      1.00000
    188     -10.0469      1.00000
    189     -10.0138      1.00000
    190      -9.9356      1.00000
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    192      -9.8147      1.00000
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    195      -9.4732      1.00000
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    386       0.5329      0.00000
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    392       4.6322      0.00000
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    411       6.0466      0.00000
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    414       6.1628      0.00000
    415       6.1858      0.00000
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    478       8.4245      0.00000
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    480       8.4871      0.00000
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    519       9.7557      0.00000
    520       9.7644      0.00000
 Fermi energy:        -0.8085369024

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0961      1.00000
      2    -140.7203      1.00000
      3    -140.4318      1.00000
      4    -138.0437      1.00000
      5    -137.8131      1.00000
      6    -136.6105      1.00000
      7    -136.5577      1.00000
      8    -136.3191      1.00000
      9    -115.4509      1.00000
     10    -107.2891      1.00000
     11    -106.3842      1.00000
     12    -106.3785      1.00000
     13    -106.3553      1.00000
     14    -106.3404      1.00000
     15    -106.3264      1.00000
     16    -106.2463      1.00000
     17    -106.2417      1.00000
     18    -106.0082      1.00000
     19    -105.6889      1.00000
     20    -105.0307      1.00000
     21    -104.7831      1.00000
     22    -104.7157      1.00000
     23    -104.5407      1.00000
     24     -95.3463      1.00000
     25     -95.3161      1.00000
     26     -95.2889      1.00000
     27     -94.9773      1.00000
     28     -94.9565      1.00000
     29     -94.9263      1.00000
     30     -94.6728      1.00000
     31     -94.6423      1.00000
     32     -94.6394      1.00000
     33     -92.3357      1.00000
     34     -92.2267      1.00000
     35     -92.2135      1.00000
     36     -92.1101      1.00000
     37     -91.9927      1.00000
     38     -91.9776      1.00000
     39     -90.8335      1.00000
     40     -90.8289      1.00000
     41     -90.8147      1.00000
     42     -90.8034      1.00000
     43     -90.7735      1.00000
     44     -90.7431      1.00000
     45     -90.5457      1.00000
     46     -90.5309      1.00000
     47     -90.5252      1.00000
     48     -71.5103      1.00000
     49     -71.3736      1.00000
     50     -71.2682      1.00000
     51     -67.0481      1.00000
     52     -67.0197      1.00000
     53     -66.9849      1.00000
     54     -66.1465      1.00000
     55     -66.1358      1.00000
     56     -66.1291      1.00000
     57     -66.1239      1.00000
     58     -66.1207      1.00000
     59     -66.1054      1.00000
     60     -66.0996      1.00000
     61     -66.0914      1.00000
     62     -66.0723      1.00000
     63     -66.0693      1.00000
     64     -66.0604      1.00000
     65     -66.0466      1.00000
     66     -66.0461      1.00000
     67     -66.0124      1.00000
     68     -66.0117      1.00000
     69     -66.0076      1.00000
     70     -65.9993      1.00000
     71     -65.9984      1.00000
     72     -65.9809      1.00000
     73     -65.9268      1.00000
     74     -65.9131      1.00000
     75     -65.7827      1.00000
     76     -65.7370      1.00000
     77     -65.6897      1.00000
     78     -65.4408      1.00000
     79     -65.4225      1.00000
     80     -65.3886      1.00000
     81     -64.8059      1.00000
     82     -64.7735      1.00000
     83     -64.6968      1.00000
     84     -64.5534      1.00000
     85     -64.5111      1.00000
     86     -64.4952      1.00000
     87     -64.4675      1.00000
     88     -64.4480      1.00000
     89     -64.3856      1.00000
     90     -64.3091      1.00000
     91     -64.2718      1.00000
     92     -64.2256      1.00000
     93     -26.0829      1.00000
     94     -26.0281      1.00000
     95     -25.5367      1.00000
     96     -25.4657      1.00000
     97     -25.0034      1.00000
     98     -24.9663      1.00000
     99     -24.9605      1.00000
    100     -24.8466      1.00000
    101     -24.7046      1.00000
    102     -24.6118      1.00000
    103     -24.4300      1.00000
    104     -24.2963      1.00000
    105     -24.2596      1.00000
    106     -23.7895      1.00000
    107     -23.7377      1.00000
    108     -23.6283      1.00000
    109     -23.4341      1.00000
    110     -23.2772      1.00000
    111     -23.2078      1.00000
    112     -23.1748      1.00000
    113     -23.1323      1.00000
    114     -23.0775      1.00000
    115     -23.0739      1.00000
    116     -23.0351      1.00000
    117     -22.9461      1.00000
    118     -22.9098      1.00000
    119     -22.8294      1.00000
    120     -22.8122      1.00000
    121     -22.6811      1.00000
    122     -22.5953      1.00000
    123     -22.5032      1.00000
    124     -22.3698      1.00000
    125     -22.2759      1.00000
    126     -22.2320      1.00000
    127     -22.2022      1.00000
    128     -22.1279      1.00000
    129     -22.1134      1.00000
    130     -22.1019      1.00000
    131     -22.0194      1.00000
    132     -21.9983      1.00000
    133     -21.9774      1.00000
    134     -21.9553      1.00000
    135     -21.9151      1.00000
    136     -21.8815      1.00000
    137     -21.8548      1.00000
    138     -21.8415      1.00000
    139     -21.6828      1.00000
    140     -21.6407      1.00000
    141     -21.4787      1.00000
    142     -21.2943      1.00000
    143     -21.0944      1.00000
    144     -20.8793      1.00000
    145     -20.7995      1.00000
    146     -20.7250      1.00000
    147     -20.6883      1.00000
    148     -20.6084      1.00000
    149     -20.3879      1.00000
    150     -20.2959      1.00000
    151     -19.9809      1.00000
    152     -19.9701      1.00000
    153     -19.9320      1.00000
    154     -19.8388      1.00000
    155     -19.6044      1.00000
    156     -19.3041      1.00000
    157     -19.2521      1.00000
    158     -19.0686      1.00000
    159     -19.0131      1.00000
    160     -18.9332      1.00000
    161     -18.8365      1.00000
    162     -18.8148      1.00000
    163     -18.6279      1.00000
    164     -18.4794      1.00000
    165     -14.5854      1.00000
    166     -14.4762      1.00000
    167     -13.9187      1.00000
    168     -13.5164      1.00000
    169     -13.1309      1.00000
    170     -12.8990      1.00000
    171     -12.5571      1.00000
    172     -12.4237      1.00000
    173     -12.3623      1.00000
    174     -12.0445      1.00000
    175     -11.9274      1.00000
    176     -11.7297      1.00000
    177     -11.5411      1.00000
    178     -11.2982      1.00000
    179     -11.0564      1.00000
    180     -10.9011      1.00000
    181     -10.8630      1.00000
    182     -10.7606      1.00000
    183     -10.6156      1.00000
    184     -10.4843      1.00000
    185     -10.3987      1.00000
    186     -10.2861      1.00000
    187     -10.1636      1.00000
    188     -10.0585      1.00000
    189     -10.0226      1.00000
    190      -9.9427      1.00000
    191      -9.8930      1.00000
    192      -9.8179      1.00000
    193      -9.7235      1.00000
    194      -9.6227      1.00000
    195      -9.4764      1.00000
    196      -9.3981      1.00000
    197      -9.3550      1.00000
    198      -9.2300      1.00000
    199      -9.1565      1.00000
    200      -9.0975      1.00000
    201      -9.0118      1.00000
    202      -8.9640      1.00000
    203      -8.9446      1.00000
    204      -8.8748      1.00000
    205      -8.8433      1.00000
    206      -8.7987      1.00000
    207      -8.7132      1.00000
    208      -8.6946      1.00000
    209      -8.6586      1.00000
    210      -8.5497      1.00000
    211      -8.5173      1.00000
    212      -8.4710      1.00000
    213      -8.3459      1.00000
    214      -8.3159      1.00000
    215      -8.2669      1.00000
    216      -8.1539      1.00000
    217      -8.0309      1.00000
    218      -7.9854      1.00000
    219      -7.8894      1.00000
    220      -7.8634      1.00000
    221      -7.8260      1.00000
    222      -7.7895      1.00000
    223      -7.6817      1.00000
    224      -7.6389      1.00000
    225      -7.6092      1.00000
    226      -7.5804      1.00000
    227      -7.5528      1.00000
    228      -7.4329      1.00000
    229      -7.4229      1.00000
    230      -7.3660      1.00000
    231      -7.3164      1.00000
    232      -7.2818      1.00000
    233      -7.0973      1.00000
    234      -7.0204      1.00000
    235      -7.0011      1.00000
    236      -6.9685      1.00000
    237      -6.9309      1.00000
    238      -6.9026      1.00000
    239      -6.8439      1.00000
    240      -6.8184      1.00000
    241      -6.7768      1.00000
    242      -6.7197      1.00000
    243      -6.6315      1.00000
    244      -6.5961      1.00000
    245      -6.5505      1.00000
    246      -6.5084      1.00000
    247      -6.4554      1.00000
    248      -6.4488      1.00000
    249      -6.3953      1.00000
    250      -6.2994      1.00000
    251      -6.2782      1.00000
    252      -6.2372      1.00000
    253      -6.2262      1.00000
    254      -6.1901      1.00000
    255      -6.1682      1.00000
    256      -6.1480      1.00000
    257      -6.0839      1.00000
    258      -6.0696      1.00000
    259      -6.0489      1.00000
    260      -5.9934      1.00000
    261      -5.9684      1.00000
    262      -5.9534      1.00000
    263      -5.9303      1.00000
    264      -5.8861      1.00000
    265      -5.8432      1.00000
    266      -5.8324      1.00000
    267      -5.7681      1.00000
    268      -5.7490      1.00000
    269      -5.7430      1.00000
    270      -5.6958      1.00000
    271      -5.6389      1.00000
    272      -5.6223      1.00000
    273      -5.5907      1.00000
    274      -5.5745      1.00000
    275      -5.5665      1.00000
    276      -5.5273      1.00000
    277      -5.5052      1.00000
    278      -5.4855      1.00000
    279      -5.4837      1.00000
    280      -5.4713      1.00000
    281      -5.4186      1.00000
    282      -5.3995      1.00000
    283      -5.3900      1.00000
    284      -5.3682      1.00000
    285      -5.3471      1.00000
    286      -5.3299      1.00000
    287      -5.2824      1.00000
    288      -5.2690      1.00000
    289      -5.2511      1.00000
    290      -5.2230      1.00000
    291      -5.1729      1.00000
    292      -5.1529      1.00000
    293      -5.1258      1.00000
    294      -5.1030      1.00000
    295      -5.0792      1.00000
    296      -5.0257      1.00000
    297      -5.0121      1.00000
    298      -4.9605      1.00000
    299      -4.9064      1.00000
    300      -4.8954      1.00000
    301      -4.8831      1.00000
    302      -4.8504      1.00000
    303      -4.8350      1.00000
    304      -4.7540      1.00000
    305      -4.7084      1.00000
    306      -4.6710      1.00000
    307      -4.6185      1.00000
    308      -4.5343      1.00000
    309      -4.5075      1.00000
    310      -4.4796      1.00000
    311      -4.4679      1.00000
    312      -4.4175      1.00000
    313      -4.3886      1.00000
    314      -4.3566      1.00000
    315      -4.2852      1.00000
    316      -4.2573      1.00000
    317      -4.2381      1.00000
    318      -4.2036      1.00000
    319      -4.1622      1.00000
    320      -4.1474      1.00000
    321      -4.1079      1.00000
    322      -4.0764      1.00000
    323      -4.0531      1.00000
    324      -4.0391      1.00000
    325      -4.0137      1.00000
    326      -3.9955      1.00000
    327      -3.9549      1.00000
    328      -3.9314      1.00000
    329      -3.9150      1.00000
    330      -3.8787      1.00000
    331      -3.8538      1.00000
    332      -3.8409      1.00000
    333      -3.8240      1.00000
    334      -3.7803      1.00000
    335      -3.7218      1.00000
    336      -3.6933      1.00000
    337      -3.6820      1.00000
    338      -3.6563      1.00000
    339      -3.6292      1.00000
    340      -3.6242      1.00000
    341      -3.5929      1.00000
    342      -3.5513      1.00000
    343      -3.4949      1.00000
    344      -3.4861      1.00000
    345      -3.4174      1.00000
    346      -3.3447      1.00000
    347      -3.3039      1.00000
    348      -3.2455      1.00000
    349      -3.2246      1.00000
    350      -3.1691      1.00000
    351      -3.1427      1.00000
    352      -3.0842      1.00000
    353      -3.0425      1.00000
    354      -3.0099      1.00000
    355      -2.9678      1.00000
    356      -2.9024      1.00000
    357      -2.8945      1.00000
    358      -2.8616      1.00000
    359      -2.7919      1.00000
    360      -2.7868      1.00000
    361      -2.6957      1.00000
    362      -2.6862      1.00000
    363      -2.5698      1.00000
    364      -2.5236      1.00000
    365      -2.5052      1.00000
    366      -2.4714      1.00000
    367      -2.4505      1.00000
    368      -2.3931      1.00000
    369      -2.3615      1.00000
    370      -2.3394      1.00000
    371      -2.2618      1.00000
    372      -2.1571      1.00000
    373      -2.0675      1.00000
    374      -2.0257      1.00000
    375      -1.8760      1.00000
    376      -1.8582      1.00000
    377      -1.8107      1.00000
    378      -1.7416      1.00000
    379      -1.7290      1.00000
    380      -1.6680      1.00000
    381      -1.5915      1.00000
    382      -1.5074      1.00000
    383      -1.4720      1.00000
    384      -1.3435      1.00000
    385      -1.1218      1.00000
    386      -1.1181      1.00000
    387       2.1634      0.00000
    388       3.6551      0.00000
    389       3.7575      0.00000
    390       4.0863      0.00000
    391       4.3016      0.00000
    392       4.4794      0.00000
    393       4.5356      0.00000
    394       4.8155      0.00000
    395       4.9351      0.00000
    396       4.9929      0.00000
    397       5.1014      0.00000
    398       5.1650      0.00000
    399       5.1822      0.00000
    400       5.2536      0.00000
    401       5.4152      0.00000
    402       5.5160      0.00000
    403       5.5980      0.00000
    404       5.6512      0.00000
    405       5.6796      0.00000
    406       5.7387      0.00000
    407       5.8367      0.00000
    408       5.8645      0.00000
    409       5.9106      0.00000
    410       5.9548      0.00000
    411       6.0280      0.00000
    412       6.0870      0.00000
    413       6.1061      0.00000
    414       6.1423      0.00000
    415       6.1659      0.00000
    416       6.1801      0.00000
    417       6.2570      0.00000
    418       6.3561      0.00000
    419       6.3818      0.00000
    420       6.4244      0.00000
    421       6.4422      0.00000
    422       6.4778      0.00000
    423       6.4984      0.00000
    424       6.5844      0.00000
    425       6.6236      0.00000
    426       6.6520      0.00000
    427       6.7324      0.00000
    428       6.7717      0.00000
    429       6.8352      0.00000
    430       6.8953      0.00000
    431       6.9124      0.00000
    432       6.9324      0.00000
    433       6.9656      0.00000
    434       6.9974      0.00000
    435       7.0822      0.00000
    436       7.1230      0.00000
    437       7.1480      0.00000
    438       7.1699      0.00000
    439       7.1737      0.00000
    440       7.2452      0.00000
    441       7.3159      0.00000
    442       7.3245      0.00000
    443       7.3363      0.00000
    444       7.3667      0.00000
    445       7.3949      0.00000
    446       7.4211      0.00000
    447       7.4291      0.00000
    448       7.4905      0.00000
    449       7.5230      0.00000
    450       7.5411      0.00000
    451       7.5803      0.00000
    452       7.5924      0.00000
    453       7.6197      0.00000
    454       7.6553      0.00000
    455       7.6884      0.00000
    456       7.7244      0.00000
    457       7.7635      0.00000
    458       7.7897      0.00000
    459       7.8119      0.00000
    460       7.8406      0.00000
    461       7.8677      0.00000
    462       7.8769      0.00000
    463       7.9369      0.00000
    464       7.9591      0.00000
    465       7.9920      0.00000
    466       8.0128      0.00000
    467       8.0438      0.00000
    468       8.0981      0.00000
    469       8.1185      0.00000
    470       8.1551      0.00000
    471       8.1767      0.00000
    472       8.1846      0.00000
    473       8.2252      0.00000
    474       8.2448      0.00000
    475       8.2658      0.00000
    476       8.3432      0.00000
    477       8.3529      0.00000
    478       8.4200      0.00000
    479       8.4314      0.00000
    480       8.4659      0.00000
    481       8.4896      0.00000
    482       8.5156      0.00000
    483       8.5478      0.00000
    484       8.5829      0.00000
    485       8.6388      0.00000
    486       8.6565      0.00000
    487       8.6760      0.00000
    488       8.6888      0.00000
    489       8.6905      0.00000
    490       8.7552      0.00000
    491       8.7598      0.00000
    492       8.7984      0.00000
    493       8.8163      0.00000
    494       8.9214      0.00000
    495       8.9402      0.00000
    496       8.9486      0.00000
    497       8.9998      0.00000
    498       9.0230      0.00000
    499       9.0599      0.00000
    500       9.1067      0.00000
    501       9.1424      0.00000
    502       9.1595      0.00000
    503       9.1634      0.00000
    504       9.2288      0.00000
    505       9.2339      0.00000
    506       9.2763      0.00000
    507       9.3000      0.00000
    508       9.3473      0.00000
    509       9.3973      0.00000
    510       9.4303      0.00000
    511       9.4682      0.00000
    512       9.5240      0.00000
    513       9.5419      0.00000
    514       9.5772      0.00000
    515       9.5932      0.00000
    516       9.6179      0.00000
    517       9.7131      0.00000
    518       9.7150      0.00000
    519       9.7376      0.00000
    520       9.7508      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.313 -16.514   0.056  -0.056  -0.145   0.049  -0.049
 16.313   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.514  -6.541  15.576   0.015  -0.018  -0.038   0.010  -0.009
  0.056  -0.006   0.015 -74.320   0.009  -0.070 -64.791   0.011
 -0.056   0.006  -0.018   0.009 -74.156   0.008   0.011 -64.639
 -0.145   0.018  -0.038  -0.070   0.008 -74.186  -0.063   0.003
  0.049  -0.004   0.010 -64.791   0.011  -0.063 -56.536   0.012
 -0.049   0.005  -0.009   0.011 -64.639   0.003   0.012 -56.397
 -0.127   0.016  -0.020  -0.063   0.003 -64.671  -0.056   0.000
  0.019  -0.013   0.013   8.082  -0.021  -0.005   4.609  -0.026
 -0.025   0.012   0.003  -0.021   8.060   0.032  -0.026   4.561
 -0.073   0.024   0.009  -0.005   0.032   8.098   0.003   0.036
 -0.077  -0.003  -0.001  -0.098   0.008   0.038  -0.084   0.008
  0.012   0.012  -0.001  -0.038   0.037   0.008  -0.033   0.032
  0.064   0.014   0.001  -0.022  -0.033   0.057  -0.020  -0.027
  0.006  -0.017   0.001   0.008  -0.112  -0.051   0.008  -0.099
  0.073   0.001   0.003  -0.037  -0.006  -0.113  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.027  -0.025   0.001   0.024  -0.022
 -0.009   0.001  -0.085   0.014   0.034  -0.044   0.012   0.029
 -0.039   0.003   0.061   0.001   0.075   0.021  -0.001   0.068
 -0.040   0.003  -0.047   0.022  -0.003   0.072   0.020  -0.001
 -0.009   0.022  -0.019  -0.054  -0.008   0.014  -0.045  -0.009
 -0.043  -0.026   0.016  -0.017   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.033   0.028  -0.003  -0.030
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.010  -0.021   0.014  -0.008   0.009  -0.034  -0.003   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.017   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.002   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.023
 -0.016  -0.012  -0.005   0.007  -0.051  -0.003   0.008  -0.053
  0.005   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.022
  0.013   0.011   0.005   0.008  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.040  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.056  -0.056  -0.145   0.048  -0.049
 16.314   3.741  -6.541  -0.005   0.006   0.018  -0.004   0.005
-16.515  -6.541  15.578   0.014  -0.018  -0.039   0.010  -0.010
  0.056  -0.005   0.014 -74.326   0.008  -0.070 -64.796   0.010
 -0.056   0.006  -0.018   0.008 -74.161   0.010   0.010 -64.644
 -0.145   0.018  -0.039  -0.070   0.010 -74.190  -0.063   0.005
  0.048  -0.004   0.010 -64.796   0.010  -0.063 -56.540   0.011
 -0.049   0.005  -0.010   0.010 -64.644   0.005   0.011 -56.401
 -0.127   0.016  -0.020  -0.063   0.005 -64.675  -0.056   0.002
  0.018  -0.014   0.013   8.077  -0.021  -0.005   4.605  -0.026
 -0.025   0.012   0.003  -0.021   8.057   0.032  -0.026   4.558
 -0.073   0.024   0.009  -0.005   0.032   8.094   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.038  -0.084   0.008
  0.011   0.012  -0.000  -0.038   0.037   0.008  -0.033   0.032
  0.063   0.013   0.002  -0.022  -0.033   0.058  -0.020  -0.027
  0.008  -0.017   0.001   0.008  -0.112  -0.052   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.113  -0.033  -0.007
  0.044  -0.004   0.040   0.079   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.058   0.027  -0.025   0.001   0.024  -0.022
 -0.009   0.001  -0.085   0.013   0.034  -0.044   0.012   0.029
 -0.040   0.003   0.060   0.001   0.075   0.021  -0.000   0.068
 -0.041   0.003  -0.047   0.022  -0.003   0.072   0.019  -0.001
 -0.010   0.022  -0.018  -0.055  -0.008   0.014  -0.046  -0.009
 -0.043  -0.026   0.016  -0.017   0.013  -0.008  -0.012   0.009
 -0.036  -0.041   0.029  -0.005  -0.033   0.029  -0.002  -0.030
  0.064   0.030  -0.022  -0.008  -0.039   0.000  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.017
 -0.004  -0.000   0.009   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.002   0.002   0.001  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.005   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.003   0.056   0.184  -0.003  -0.061  -0.198   0.000   0.001   0.005   0.132  -0.139  -0.226   0.161
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.003  -0.001   2.318   0.163  -0.138  -0.371  -0.174   0.146   0.009   0.004  -0.003   0.046  -0.028  -0.074   0.095
 -0.001   0.056   0.001   0.163   3.004  -0.082  -0.174  -1.104   0.086   0.004   0.026  -0.001   0.031   0.059   0.079  -0.159
 -0.002   0.184   0.001  -0.138  -0.082   2.764   0.146   0.086  -0.848  -0.003  -0.001   0.021   0.016   0.104   0.082  -0.208
 -0.000  -0.003   0.000  -0.371  -0.174   0.146   0.434   0.185  -0.153  -0.011  -0.004   0.004  -0.050   0.030   0.080  -0.103
  0.001  -0.061  -0.001  -0.174  -1.104   0.086   0.185   1.216  -0.090  -0.004  -0.030   0.001  -0.034  -0.064  -0.087   0.174
  0.002  -0.198  -0.001   0.146   0.086  -0.848  -0.153  -0.090   0.944   0.004   0.001  -0.024  -0.017  -0.114  -0.089   0.227
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.050  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.139   0.000  -0.028   0.059   0.104   0.030  -0.064  -0.114  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.226   0.000  -0.074   0.079   0.082   0.080  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.161  -0.000   0.095  -0.159  -0.208  -0.103   0.174   0.227   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.995
 -0.000  -0.116   0.000  -0.070  -0.050  -0.135   0.076   0.054   0.147  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.004  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.004   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.011   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.017  -0.013  -0.010   0.018   0.014   0.000  -0.000  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.015   0.046   0.054   0.016  -0.050  -0.058  -0.000   0.001   0.002   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.001   0.002   0.000  -0.000  -0.000   0.000  -0.002   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.006   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.006  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.021  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.000  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.002  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.002  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001  -0.000  -0.002   0.001   0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -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      0.0084: real time      0.0084
    FORNL :  cpu time      0.3205: real time      0.3216
    STRESS:  cpu time      2.6747: real time      2.6815
    FORCOR:  cpu time      0.4298: real time      0.4311
    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  1008.84857  1008.84857  1008.84857
  Ewald    1574.56598 -3462.60937 -3118.91218  -540.54863  1515.27848 -2645.95986
  Hartree 24370.35676 20135.87409 20187.56850  -532.55225  1345.75583 -2483.63367
  E(xc)   -4578.73733 -4578.39932 -4577.71148    -0.45557     0.18033    -0.28856
  Local  -41336.27900-32082.04268-32454.12667  1071.05250 -2855.70564  5125.36637
  n-local   448.94027   432.04804   421.40432     7.56104    -4.86297     3.90254
  augment  3750.40907  3750.78059  3750.48315    -1.10013    -0.79896     0.56707
  Kinetic 14762.12845 14795.40856 14782.13599    -3.92405     0.14685     0.14194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.23278    -0.09151    -0.30978     0.03291    -0.00609     0.09583
  in kB       0.16437    -0.06461    -0.21874     0.02324    -0.00430     0.06767
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.96
      direct lattice vectors                 reciprocal lattice vectors
    13.833074310  0.113045477  0.123893521     0.071948549  0.042134626 -0.000264412
    -6.810749836 11.628952809 -0.158806373    -0.000706551  0.085589293  0.000793328
     0.127191993 -0.129085650 14.039867159    -0.000642895  0.000596296  0.071237052

  length of vectors
    13.834090998 13.477539694 14.041036669     0.083378597  0.085595885  0.071242448


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.728E+03 0.433E+03 -.517E+03   0.722E+03 -.434E+03 0.516E+03   0.553E+01 0.333E+00 0.469E+00
   -.331E+02 0.228E+03 0.224E+03   0.289E+02 -.228E+03 -.223E+03   0.417E+01 0.160E+00 -.125E+01
   -.503E+02 -.280E+03 -.156E+03   0.502E+02 0.291E+03 0.158E+03   0.139E+00 -.107E+02 -.190E+01
   -.646E+03 -.826E+03 0.222E+03   0.648E+03 0.837E+03 -.223E+03   -.146E+01 -.111E+02 0.104E+01
   0.199E+03 0.344E+03 0.236E+02   -.200E+03 -.348E+03 -.273E+02   0.935E+00 0.393E+01 0.366E+01
   -.318E+02 -.321E+03 -.245E+03   0.288E+02 0.320E+03 0.247E+03   0.295E+01 0.872E+00 -.122E+01
   -.297E+03 -.143E+03 0.239E+03   0.299E+03 0.145E+03 -.241E+03   -.230E+01 -.201E+01 0.150E+01
   0.359E+01 0.359E+03 0.332E+03   -.139E+02 -.352E+03 -.322E+03   0.103E+02 -.725E+01 -.965E+01
   -.504E+00 0.295E+03 0.194E+03   0.242E+01 -.293E+03 -.192E+03   -.191E+01 -.152E+01 -.157E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.176E+03 -.166E+03   -.145E+00 0.666E+01 0.198E+01
   0.486E+02 0.282E+03 0.380E+02   -.358E+02 -.282E+03 -.406E+02   -.128E+02 0.159E+00 0.267E+01
   -.234E+03 -.426E+02 -.211E+03   0.241E+03 0.360E+02 0.209E+03   -.685E+01 0.653E+01 0.195E+01
   0.331E+02 -.273E+03 -.148E+03   -.377E+02 0.270E+03 0.148E+03   0.459E+01 0.388E+01 -.650E-01
   0.239E+03 -.476E+02 0.262E+03   -.239E+03 0.520E+02 -.254E+03   0.388E-01 -.437E+01 -.837E+01
   -.279E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.146E+01 -.535E+00 0.699E+01
   -.852E+01 0.260E+03 0.273E+03   0.116E+02 -.266E+03 -.276E+03   -.299E+01 0.542E+01 0.255E+01
   -.458E+02 0.138E+03 -.358E+03   0.426E+02 -.144E+03 0.362E+03   0.315E+01 0.630E+01 -.398E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.696E+00 0.394E+01 0.581E+01
   0.279E+03 -.692E+02 0.296E+03   -.277E+03 0.733E+02 -.283E+03   -.185E+01 -.404E+01 -.126E+02
   0.308E+03 -.127E+03 0.190E+03   -.298E+03 0.124E+03 -.199E+03   -.968E+01 0.303E+01 0.868E+01
   0.880E+00 -.299E+03 -.314E+03   -.135E+02 0.302E+03 0.314E+03   0.126E+02 -.330E+01 -.878E+00
   0.173E+03 0.172E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.146E+01 -.776E+01 -.377E+01
   0.845E+01 -.298E+03 -.297E+03   -.598E+01 0.295E+03 0.284E+03   -.245E+01 0.304E+01 0.124E+02
   0.122E+03 0.592E+02 -.118E+03   -.124E+03 -.577E+02 0.123E+03   0.231E+01 -.152E+01 -.536E+01
   0.976E+02 0.933E+02 -.849E+02   -.941E+02 -.977E+02 0.818E+02   -.359E+01 0.470E+01 0.327E+01
   -.942E+02 -.125E+03 0.150E+02   0.101E+03 0.127E+03 -.196E+02   -.648E+01 -.181E+01 0.486E+01
   0.765E+02 -.129E+03 0.106E+03   -.798E+02 0.131E+03 -.102E+03   0.340E+01 -.262E+01 -.440E+01
   0.956E+02 -.721E+02 0.117E+03   -.965E+02 0.722E+02 -.124E+03   0.934E+00 -.146E+00 0.673E+01
   -.212E+02 0.114E+02 -.198E+03   0.206E+02 -.920E+01 0.204E+03   0.553E+00 -.227E+01 -.643E+01
   -.762E+02 0.124E+03 -.112E+03   0.731E+02 -.123E+03 0.108E+03   0.326E+01 -.109E+01 0.487E+01
   -.808E+02 0.865E+02 -.978E+02   0.801E+02 -.874E+02 0.965E+02   0.801E+00 0.993E+00 0.137E+01
   0.161E+03 0.152E+03 0.169E+03   -.158E+03 -.142E+03 -.165E+03   -.321E+01 -.975E+01 -.383E+01
   -.424E+02 -.592E+02 0.944E+02   0.398E+02 0.629E+02 -.937E+02   0.268E+01 -.385E+01 -.724E+00
   -.113E+03 -.468E+02 0.525E+02   0.114E+03 0.438E+02 -.520E+02   -.108E+01 0.321E+01 -.477E+00
   0.137E+03 -.802E+01 -.989E+02   -.131E+03 0.328E+01 0.977E+02   -.683E+01 0.494E+01 0.122E+01
   0.639E+02 -.958E+02 0.748E+02   -.625E+02 0.952E+02 -.808E+02   -.144E+01 0.713E+00 0.630E+01
   0.876E+02 0.958E+02 -.515E+02   -.856E+02 -.911E+02 0.536E+02   -.206E+01 -.498E+01 -.208E+01
   -.138E+03 0.214E+03 -.133E+03   0.177E+03 -.212E+03 0.135E+03   -.393E+02 -.206E+01 -.183E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.181E+02 0.172E+02 0.398E+01
   0.864E+02 -.163E+03 -.353E+03   -.675E+02 0.180E+03 0.375E+03   -.189E+02 -.170E+02 -.221E+02
   -.682E+02 -.252E+03 0.361E+03   0.821E+02 0.256E+03 -.390E+03   -.139E+02 -.421E+01 0.283E+02
   0.294E+03 -.267E+03 0.350E+03   -.285E+03 0.315E+03 -.359E+03   -.891E+01 -.485E+02 0.865E+01
   0.459E+02 -.106E+03 -.285E+03   -.223E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.198E+02
   -.642E+02 -.130E+03 0.228E+03   0.840E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.177E+02
   0.601E+02 -.200E+03 -.207E+03   -.302E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.614E+01
   0.237E+03 -.235E+03 0.186E+03   -.256E+03 0.253E+03 -.189E+03   0.191E+02 -.176E+02 0.307E+01
   0.143E+03 -.161E+03 0.705E+02   -.155E+03 0.181E+03 -.637E+02   0.117E+02 -.202E+02 -.675E+01
   -.269E+03 0.444E+02 -.445E+02   0.268E+03 -.544E+02 0.645E+02   0.601E+00 0.100E+02 -.201E+02
   -.694E+02 -.104E+03 0.322E+03   0.900E+02 0.894E+02 -.344E+03   -.207E+02 0.144E+02 0.221E+02
   0.140E+03 0.969E+02 -.326E+03   -.170E+03 -.855E+02 0.342E+03   0.297E+02 -.114E+02 -.166E+02
   -.355E+02 0.156E+03 0.311E+03   0.125E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.159E+03 -.396E+03   -.127E+03 -.151E+03 0.425E+03   0.226E+02 -.847E+01 -.288E+02
   -.735E+02 0.475E+02 0.117E+03   0.531E+02 -.522E+02 -.121E+03   0.205E+02 0.471E+01 0.433E+01
   0.893E+02 0.130E+03 -.320E+03   -.106E+03 -.118E+03 0.345E+03   0.165E+02 -.128E+02 -.244E+02
   0.870E+02 0.175E+03 0.457E+03   -.902E+02 -.185E+03 -.481E+03   0.319E+01 0.102E+02 0.248E+02
   -.147E+03 -.888E+02 -.209E+03   0.144E+03 0.879E+02 0.230E+03   0.258E+01 0.957E+00 -.207E+02
   -.243E+02 -.191E+03 -.899E+02   0.175E+02 0.195E+03 0.970E+02   0.674E+01 -.420E+01 -.711E+01
   0.315E+03 0.106E+03 0.148E+03   -.334E+03 -.135E+03 -.154E+03   0.188E+02 0.295E+02 0.590E+01
   -.931E+01 0.481E+03 -.544E+02   0.222E+02 -.510E+03 0.697E+02   -.129E+02 0.286E+02 -.153E+02
   -.190E+03 -.237E+03 0.272E+03   0.175E+03 0.247E+03 -.276E+03   0.148E+02 -.101E+02 0.409E+01
   0.332E+03 0.518E+02 0.966E+02   -.355E+03 -.761E+02 -.920E+02   0.237E+02 0.243E+02 -.465E+01
   -.463E+02 0.339E+03 -.192E+03   0.674E+02 -.360E+03 0.217E+03   -.211E+02 0.214E+02 -.249E+02
   0.357E+03 -.164E+03 -.115E+03   -.380E+03 0.153E+03 0.143E+03   0.227E+02 0.106E+02 -.275E+02
   -.109E+03 0.396E+03 -.155E+02   0.134E+03 -.415E+03 0.278E+02   -.251E+02 0.191E+02 -.123E+02
   0.757E+02 -.410E+03 0.411E+02   -.999E+02 0.425E+03 -.602E+02   0.243E+02 -.153E+02 0.192E+02
   -.356E+03 0.611E+02 -.141E+03   0.383E+03 -.449E+02 0.134E+03   -.265E+02 -.163E+02 0.717E+01
   0.228E+03 -.318E+03 -.786E+02   -.265E+03 0.329E+03 0.798E+02   0.370E+02 -.107E+02 -.118E+01
   0.904E+02 -.363E+03 -.148E+01   -.118E+03 0.380E+03 -.128E+02   0.275E+02 -.163E+02 0.144E+02
   -.350E+03 -.301E+03 -.224E+03   0.365E+03 0.320E+03 0.240E+03   -.146E+02 -.186E+02 -.156E+02
   -.310E+03 -.211E+02 -.762E+02   0.335E+03 0.436E+02 0.703E+02   -.255E+02 -.226E+02 0.592E+01
   0.417E+03 0.368E+03 0.106E+03   -.429E+03 -.396E+03 -.118E+03   0.120E+02 0.282E+02 0.127E+02
   0.681E+02 0.221E+03 0.109E+03   -.680E+02 -.228E+03 -.118E+03   -.711E-01 0.679E+01 0.898E+01
   0.530E+02 0.189E+03 0.166E+03   -.748E+02 -.180E+03 -.164E+03   0.219E+02 -.967E+01 -.199E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.989E+01 -.870E+01 -.791E+01
   -.631E+02 -.295E+03 -.459E+03   0.638E+02 0.308E+03 0.483E+03   -.664E+00 -.130E+02 -.234E+02
   0.195E+03 0.172E+03 -.348E+03   -.223E+03 -.158E+03 0.373E+03   0.286E+02 -.140E+02 -.245E+02
   -.102E+03 0.217E+03 0.407E+03   0.924E+02 -.230E+03 -.438E+03   0.948E+01 0.127E+02 0.315E+02
   0.135E+03 -.734E+02 0.392E+03   -.142E+03 0.466E+02 -.418E+03   0.727E+01 0.269E+02 0.260E+02
   0.205E+02 0.316E+03 -.333E+03   -.273E+02 -.317E+03 0.363E+03   0.684E+01 0.113E+01 -.298E+02
   0.391E+02 0.363E+03 0.299E+03   -.398E+02 -.380E+03 -.316E+03   0.622E+00 0.172E+02 0.162E+02
   0.183E+03 0.997E+02 -.276E+03   -.200E+03 -.110E+03 0.308E+03   0.173E+02 0.998E+01 -.324E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.898E+02 -.349E+03   -.173E+02 0.200E+02 0.258E+02
   -.353E+03 -.886E+02 0.447E+03   0.371E+03 0.887E+02 -.471E+03   -.183E+02 -.133E+00 0.239E+02
   -.727E+02 -.127E+03 -.332E+03   0.981E+02 0.127E+03 0.361E+03   -.255E+02 -.407E+00 -.289E+02
   0.907E+02 0.255E+03 0.469E+03   -.982E+02 -.266E+03 -.494E+03   0.750E+01 0.103E+02 0.245E+02
   0.166E+03 -.625E+02 0.303E+03   -.158E+03 0.853E+02 -.318E+03   -.825E+01 -.228E+02 0.157E+02
   -.297E+02 -.173E+02 -.378E+03   0.226E+02 -.288E+01 0.370E+03   0.714E+01 0.202E+02 0.785E+01
   0.267E+03 -.845E+02 0.334E+03   -.269E+03 0.112E+03 -.355E+03   0.170E+01 -.278E+02 0.205E+02
   0.767E+02 0.172E+02 0.295E+03   -.592E+02 0.303E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.230E+02 -.320E+03   0.133E+03 0.268E+01 0.341E+03   0.109E+02 0.203E+02 -.208E+02
   -.242E+03 0.992E+02 -.260E+03   0.242E+03 -.127E+03 0.269E+03   -.531E+00 0.283E+02 -.936E+01
   0.335E+03 -.356E+03 0.137E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.572E+02   -.117E+03 0.460E+03 -.609E+02   0.128E+01 -.222E+02 0.372E+01
   0.809E+02 0.137E+03 -.190E+03   -.766E+02 -.134E+03 0.184E+03   -.424E+01 -.288E+01 0.599E+01
   -.285E+03 -.159E+03 -.201E+03   0.305E+03 0.160E+03 0.198E+03   -.195E+02 -.271E+00 0.343E+01
   0.139E+03 0.205E+03 -.556E+02   -.147E+03 -.203E+03 0.292E+02   0.786E+01 -.122E+01 0.264E+02
   0.273E+03 0.205E+03 -.107E+03   -.292E+03 -.220E+03 0.864E+02   0.191E+02 0.149E+02 0.209E+02
   -.292E+03 -.396E+02 -.585E+02   0.306E+03 0.474E+02 0.331E+02   -.137E+02 -.778E+01 0.255E+02
   -.352E+03 -.653E+02 -.148E+02   0.371E+03 0.827E+02 -.110E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.131E+02   -.114E+03 0.200E+03 -.434E+02   0.606E+01 -.192E+01 0.302E+02
   0.307E+03 0.387E+02 0.238E+02   -.322E+03 -.516E+02 0.423E+01   0.154E+02 0.130E+02 -.281E+02
   0.912E+02 0.477E+03 0.460E+02   -.936E+02 -.504E+03 -.249E+02   0.239E+01 0.272E+02 -.212E+02
   0.163E+03 -.860E+01 0.248E+03   -.160E+03 0.115E+02 -.246E+03   -.317E+01 -.286E+01 -.271E+01
   0.289E+03 0.420E+02 0.151E+01   -.316E+03 -.552E+02 -.494E+01   0.266E+02 0.132E+02 0.339E+01
   -.239E+03 0.360E+03 -.846E+02   0.249E+03 -.378E+03 0.921E+02   -.998E+01 0.187E+02 -.757E+01
   -.126E+03 0.533E+03 -.235E+02   0.130E+03 -.560E+03 0.288E+02   -.468E+01 0.277E+02 -.532E+01
   -.977E+02 -.263E+03 0.490E+02   0.105E+03 0.270E+03 -.245E+02   -.692E+01 -.771E+01 -.246E+02
   -.253E+03 -.261E+03 0.782E+02   0.274E+03 0.274E+03 -.572E+02   -.202E+02 -.131E+02 -.211E+02
   0.190E+02 -.620E+02 -.855E+02   -.281E+02 0.538E+02 0.887E+02   0.912E+01 0.822E+01 -.316E+01
 -----------------------------------------------------------------------------------------------
   -.386E+02 -.274E+02 -.138E+02   0.995E-12 -.632E-12 -.554E-12   0.396E+02 0.278E+02 0.140E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71303      5.85280      8.63694        -0.021717      0.003451      0.049828
     -1.44503      5.06031      7.60839        -0.029087      0.009874      0.039300
     -1.56864      2.70016      1.38881        -0.016031     -0.015784      0.003126
      4.13696      8.84064      7.99333         0.003002     -0.015299     -0.018005
      3.88837      3.85829      6.20339        -0.005730      0.009909      0.004475
     -1.30528     10.27327     10.75815         0.026718     -0.018966      0.019129
      8.50941      6.54746      3.14301        -0.006275     -0.012395      0.002249
      8.45607      1.39343      3.16551        -0.000298      0.012116     -0.009302
      8.57545      8.87577     12.64026        -0.004833     -0.003124      0.003001
     -3.87120     11.38227     12.44254         0.007449      0.009961     -0.028485
      5.54557      8.61922     12.63460        -0.018084      0.005121     -0.004036
      8.52097      9.13675      1.70106        -0.007897     -0.011410      0.008066
      1.63968      2.78682      1.56574        -0.016479      0.010543     -0.015225
     -1.32184      2.53435     12.44792        -0.003703      0.007640      0.020224
     10.01005      4.06929      3.35707         0.000564      0.012881      0.022786
      5.46195      1.38640      2.93010         0.048107     -0.020111     -0.038575
      1.64778      4.93227     10.64260         0.008507     -0.000003     -0.031552
      8.57740      1.16451      6.10241         0.032473      0.004711     -0.007012
     -1.34278     10.35566      7.67680         0.007154      0.006795      0.009068
      5.54956      6.61776      3.13088        -0.060254     -0.018185      0.033109
      1.65893     10.34830     10.96376         0.009912     -0.024163     -0.014113
     -2.78763      7.68788     10.71636         0.018086     -0.035349      0.000924
      8.51348      6.33038      6.36199         0.009768     -0.009650     -0.001561
     -1.35471      5.04463     10.76994        -0.048343      0.008449      0.042148
      5.50944      1.34195      6.17401         0.009687      0.014692      0.035370
      5.48519      6.46595      6.39930         0.076380      0.004713      0.073168
     -2.97018      7.61770      7.55994        -0.055486     -0.033831      0.002655
      3.87586      4.07880      3.03425         0.043454     -0.029236      0.008540
      3.32745      7.69806     10.83323        -0.023251      0.000066     -0.067560
     10.12622      3.89134      6.43598         0.018757      0.036329     -0.028388
      3.04696      0.10460      1.71753        -0.026249      0.026067      0.018664
      1.47066      4.85739      7.58688         0.039433      0.047427      0.000360
      1.71130     10.32984      7.73666         0.025204     -0.004333     -0.003425
      1.93102      2.61996     12.52916        -0.001008     -0.001048      0.021176
      5.35019      9.21549      1.68887        -0.068431     -0.016229      0.024926
      4.20700     11.44233     12.31401        -0.025606      0.014178      0.015545
     10.87184      0.20193      1.46588        -0.016618      0.016121      0.016202
     12.11122      1.05869      1.49049         0.035070      0.044976     -0.000207
     -1.37843      8.65229     10.59149        -0.008709      0.004019     -0.002384
      0.07602      5.37931     11.20929         0.013317      0.002539      0.024439
     -1.97492      6.47571      7.02402         0.031309     -0.013117      0.013550
      1.99130      6.24726      7.49295         0.001618     -0.035221      0.004313
      6.93882      1.64380      6.59835        -0.021604      0.012332      0.011695
      4.98731     10.18867     12.01509         0.000769      0.002065     -0.001566
      6.75912      9.69116      1.82338         0.011461      0.011299     -0.006795
     -5.27539     10.38599     12.41073         0.011056      0.013936      0.003573
      8.70546      2.93215      3.46360        -0.008893     -0.016363     -0.000605
      4.67474      5.16953      6.92452         0.001889     -0.030699     -0.026296
      4.77558      2.97777      2.52249        -0.012918      0.006532      0.002348
      2.24740      8.66176     11.23095        -0.008926      0.014706     -0.013663
      0.33982      9.94568      7.23753        -0.001014     -0.002840     -0.013620
      9.12347      4.84283      7.09157         0.008228     -0.001513     -0.024400
      0.40700      2.49551     12.40504         0.022991      0.002334     -0.005941
      2.21714      1.29718      2.22315         0.002203     -0.012170     -0.010176
      7.04860      6.32326      2.43970        -0.032126     -0.010843     -0.012720
     11.35300      3.23821      2.71029         0.029721     -0.004739     -0.018709
     -2.51891     10.81634     11.61244        -0.038685      0.010243      0.010122
     -1.75067      3.62599     11.13531         0.016998      0.006270     -0.015507
     11.43004      3.93505      7.33395         0.019020      0.028786      0.000559
      4.67481      7.62608      7.02494        -0.012221      0.023718      0.005090
      4.98127      0.05430      6.75722        -0.008307     -0.008439      0.011911
      4.38771      7.49006     11.87361         0.017583     -0.004811      0.003734
      4.90435      8.21608      2.73883         0.030497     -0.004046     -0.020238
      4.41673      0.13253      2.40257         0.025864      0.014198      0.019779
     -4.25321      7.50675      6.74849         0.002746     -0.008076     -0.000059
      2.41007      3.82330     11.68195        -0.001710     -0.034069      0.018680
      2.42628      3.94402      2.65168        -0.049727      0.001598     -0.001999
      2.87152     11.45044     11.61224         0.032958     -0.011027      0.008060
      8.89085      8.09060      2.99402         0.010723      0.033045      0.001937
      2.27906     11.55461      7.06155        -0.010629     -0.021524      0.003949
      2.34386      3.86306      6.71336        -0.032894      0.008630      0.031581
     -4.18237      8.13927     11.51287         0.000362     -0.006511      0.001471
      9.64985      0.78970      2.09568        -0.037743     -0.000736      0.012562
     -0.03471      2.94945      1.64188        -0.005945      0.000235      0.005606
      0.10291     10.64750     11.47955        -0.011327     -0.008301     -0.000603
     -2.33379      6.05057     11.27546         0.001861      0.016248     -0.009343
      0.03444      4.70692      6.99324         0.007370     -0.003580     -0.015061
      2.67110      9.12653      7.34261        -0.019669      0.022307      0.002689
      4.61243      2.53172      6.76110         0.024939     -0.023432      0.007522
      7.11526      8.29373     12.20296         0.001653     -0.011406     -0.007603
      4.36667     10.47668      2.01669         0.023449     -0.033514     -0.015650
      2.57990      1.37915     11.97784         0.002021     -0.006588      0.001347
      9.61839      5.53661      2.58999         0.018589     -0.016383     -0.008479
      6.84083      6.44618      7.03958        -0.017950     -0.002924     -0.021365
      7.07194      1.13109      2.42611        -0.038663      0.014012      0.023374
     -2.29380      8.93697      7.26673         0.006184      0.029600     -0.000763
      2.76284      6.31486     10.39789         0.031951      0.031563      0.003366
      4.35788      5.44917      2.64115         0.018734      0.095080     -0.005162
     11.81260      1.05751     12.20929        -0.007398     -0.010670      0.002577
     -4.47781     10.48106      1.98259        -0.007814     -0.040344      0.002716
      9.65600      2.46180      6.51793         0.015606      0.002168      0.004108
     11.88564      3.09430     14.09285         0.000985      0.007336     -0.030709
     -1.34231     10.91871      9.26181         0.007196     -0.000407     -0.015870
     -1.30744      5.10867      9.20075         0.011459      0.008859     -0.070763
      4.04950      8.18923      9.50215        -0.019892     -0.033266      0.071659
      5.33396      1.40633      4.68668        -0.016543      0.022324     -0.033310
      4.95344      8.76729      0.29385         0.017994      0.015375      0.044761
      3.25847      0.22104      0.22537         0.010386     -0.000906     -0.030971
     10.53461      4.35204      5.06447        -0.013346     -0.013248      0.050920
      5.37542      6.53365      4.92296         0.000736     -0.003455     -0.097577
     -3.23780      7.32602      9.00759         0.003091      0.002477     -0.018105
      1.47505      4.27448      9.00741         0.001731     -0.013072     -0.037174
      3.95191      4.02615      4.62864        -0.002066     -0.005701      0.037685
      3.79359     11.35800     13.87464        -0.000664     -0.015957     -0.047006
      8.74299      8.56168      0.12281        -0.000953     -0.003801     -0.009452
      8.63831      0.53846      4.51616        -0.004507     -0.002596      0.003786
      1.86143     10.47483      9.23107        -0.005749     -0.009447     -0.012137
      2.32937      2.92435     13.97142        -0.000296     -0.008933     -0.023593
      8.24715      6.20611      4.71977        -0.002705     -0.006058      0.027308
 -----------------------------------------------------------------------------------
    total drift:                                0.950433      0.402319      0.158986


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.53984389 eV

  energy  without entropy=    -1001.53984389  energy(sigma->0) =    -1001.53984389
 


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


    POTLOK:  cpu time      2.2791: real time      2.2847


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


 stress matrix after NEB project (eV)
      0.23278      0.03061      0.09583
      0.03291     -0.09151     -0.00627
      0.09349     -0.00609     -0.30978
  FORCES: max atom, RMS     0.105875    0.039211
  FORCE total and by dimension    0.409378    0.097577
  Stress total and by dimension    0.422546    0.309780


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


    WAVPRE:  cpu time     11.7708: real time     11.9043
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44300.43 KBytes
  max/ min on nodes  :       1694.89        957.96

    ORTHCH:  cpu time      0.1573: real time      0.1577
    POTLOK:  cpu time      2.2865: real time      2.2920
    EDDIAG:  cpu time      0.4778: real time      0.4791
     LOOP+:  cpu time     62.3719: real time     62.6429


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




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


    TRIAL :  cpu time      2.6236: real time      2.6299
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6330: real time      2.6393

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1896029E-01  (-0.2681046E+00)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692043 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64697.44236050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07166560
  PAW double counting   =     84671.02168896   -92104.05122148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.55070978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52088367 eV

  energy without entropy =    -1001.52088367  energy(sigma->0) =    -1001.52088367


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




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


    TRIAL :  cpu time      3.0793: real time      3.0866
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0807: real time      3.0881

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1393598E-01  (-0.1393598E-01)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692043 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64697.44236050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07166560
  PAW double counting   =     84671.02168896   -92104.05122148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.56464576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53481965 eV

  energy without entropy =    -1001.53481965  energy(sigma->0) =    -1001.53481965


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




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


    TRIAL :  cpu time      3.2396: real time      3.2473
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2409: real time      3.2487

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.8015187E-03  (-0.8015195E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692043 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64697.44236050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07166560
  PAW double counting   =     84671.02168896   -92104.05122148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.56544728
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53562117 eV

  energy without entropy =    -1001.53562117  energy(sigma->0) =    -1001.53562117


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




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


    TRIAL :  cpu time      3.2266: real time      3.2342
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2278: real time      3.2356

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.6377410E-04  (-0.6377370E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0692043 magnetization      -0.0561998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64697.44236050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07166560
  PAW double counting   =     84671.02168896   -92104.05122148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.56551105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53568494 eV

  energy without entropy =    -1001.53568494  energy(sigma->0) =    -1001.53568494


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




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


    TRIAL :  cpu time      3.3184: real time      3.3263
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      3.4901: real time      3.4984

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.1084903E-04  (-0.1084835E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0707497 magnetization      -0.0561688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64697.44236050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07166560
  PAW double counting   =     84671.02168896   -92104.05122148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.56552190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53569579 eV

  energy without entropy =    -1001.53569579  energy(sigma->0) =    -1001.53569579


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




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


    POTLOK:  cpu time      0.4308: real time      0.4319
    SETDIJ:  cpu time      1.7907: real time      1.7949
    TRIAL :  cpu time      1.7485: real time      1.7529
    CORREC:  cpu time     12.6366: real time     12.6676
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time     16.7741: real time     16.8155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7948943E-02  (-0.4790018E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0736035 magnetization      -0.0561771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64694.05459512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88626902
  PAW double counting   =     84675.36947134   -92108.52993671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.62900892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52774685 eV

  energy without entropy =    -1001.52774685  energy(sigma->0) =    -1001.52774685


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




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


    POTLOK:  cpu time      0.4226: real time      0.4236
    SETDIJ:  cpu time      1.8770: real time      1.8814
    TRIAL :  cpu time      1.7371: real time      1.7415
    CORREC:  cpu time      3.1783: real time      3.1861
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3616: real time      7.3797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7560281E-03  (-0.2776180E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0699000 magnetization      -0.0561822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64694.81414019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.92212666
  PAW double counting   =     84675.34961430   -92108.74970405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.66645314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52850288 eV

  energy without entropy =    -1001.52850288  energy(sigma->0) =    -1001.52850288


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




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


    POTLOK:  cpu time      0.4233: real time      0.4243
    SETDIJ:  cpu time      1.8830: real time      1.8876
    TRIAL :  cpu time      1.7630: real time      1.7675
    CORREC:  cpu time     12.6665: real time     12.6977
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time     16.8821: real time     16.9237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2798010E-03  (-0.8846077E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0721832 magnetization      -0.0562188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64694.15677779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.89896331
  PAW double counting   =     84674.42682964   -92107.43408485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.69376653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52878268 eV

  energy without entropy =    -1001.52878268  energy(sigma->0) =    -1001.52878268


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




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


    POTLOK:  cpu time      0.4230: real time      0.4240
    SETDIJ:  cpu time      1.8874: real time      1.8918
    TRIAL :  cpu time      1.7253: real time      1.7296
    CORREC:  cpu time      3.1897: real time      3.1974
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.3844: real time      7.4025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421902E-02  (-0.1669116E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0745276 magnetization      -0.0562051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64694.76822096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93793158
  PAW double counting   =     84673.39292581   -92106.42921840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.09367616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53020458 eV

  energy without entropy =    -1001.53020458  energy(sigma->0) =    -1001.53020458


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




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


    POTLOK:  cpu time      0.4258: real time      0.4269
    SETDIJ:  cpu time      1.8813: real time      1.8857
    TRIAL :  cpu time      1.7990: real time      1.8036
    CORREC:  cpu time      3.1736: real time      3.1815
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.4224: real time      7.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669425E-03  (-0.2696787E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0728554 magnetization      -0.0561783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.24686163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95593168
  PAW double counting   =     84673.86599741   -92107.13363770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.40185481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53037152 eV

  energy without entropy =    -1001.53037152  energy(sigma->0) =    -1001.53037152


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




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


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.8854: real time      1.8898
    TRIAL :  cpu time      1.7623: real time      1.7667
    CORREC:  cpu time      3.1942: real time      3.2021
    CHARGE:  cpu time      0.1471: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time      7.4145: real time      7.4331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3086772E-03  (-0.5065369E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0727015 magnetization      -0.0562003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.09346411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.95021664
  PAW double counting   =     84673.57961191   -92106.67759920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.71949898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53068020 eV

  energy without entropy =    -1001.53068020  energy(sigma->0) =    -1001.53068020


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




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


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.8619: real time      1.8663
    TRIAL :  cpu time      1.7386: real time      1.7430
    CORREC:  cpu time      3.2391: real time      3.2471
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4330: real time      7.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6291685E-03  (-0.1762472E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0737254 magnetization      -0.0562196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.31932646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96452658
  PAW double counting   =     84673.48893771   -92106.54735797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.54814277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53130937 eV

  energy without entropy =    -1001.53130937  energy(sigma->0) =    -1001.53130937


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




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


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.8999: real time      1.9044
    TRIAL :  cpu time      1.7215: real time      1.7258
    CORREC:  cpu time      3.1599: real time      3.1677
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3492: real time      7.3674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1799385E-03  (-0.1000848E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0722871 magnetization      -0.0562423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.61196717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97784707
  PAW double counting   =     84673.70918286   -92106.87104210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16556350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53148931 eV

  energy without entropy =    -1001.53148931  energy(sigma->0) =    -1001.53148931


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




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


    POTLOK:  cpu time      0.4327: real time      0.4337
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      1.7236: real time      1.7279
    CORREC:  cpu time      3.1678: real time      3.1756
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3263: real time      7.3446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122487E-03  (-0.8998657E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0723880 magnetization      -0.0562718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.47325375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97317157
  PAW double counting   =     84673.56256650   -92106.60870393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.41543548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53160155 eV

  energy without entropy =    -1001.53160155  energy(sigma->0) =    -1001.53160155


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




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


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8770: real time      1.8828
    TRIAL :  cpu time      1.7489: real time      1.7539
    CORREC:  cpu time      3.1838: real time      3.1917
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3873: real time      7.4077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9577647E-04  (-0.7679163E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0723420 magnetization      -0.0562996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.62454504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97906855
  PAW double counting   =     84673.74823901   -92106.84017329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22434010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53169733 eV

  energy without entropy =    -1001.53169733  energy(sigma->0) =    -1001.53169733


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




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


    POTLOK:  cpu time      0.4263: real time      0.4273
    SETDIJ:  cpu time      1.8758: real time      1.8802
    TRIAL :  cpu time      1.7473: real time      1.7518
    CORREC:  cpu time      3.2047: real time      3.2126
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.4104: real time      7.4289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7938752E-04  (-0.5064890E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0710201 magnetization      -0.0563062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.75093110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98385380
  PAW double counting   =     84673.92503545   -92107.05455100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06523739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53177672 eV

  energy without entropy =    -1001.53177672  energy(sigma->0) =    -1001.53177672


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




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


    POTLOK:  cpu time      0.4435: real time      0.4445
    SETDIJ:  cpu time      1.8644: real time      1.8688
    TRIAL :  cpu time      1.7239: real time      1.7282
    CORREC:  cpu time      3.1578: real time      3.1656
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3320: real time      7.3503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5032118E-04  (-0.3749378E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0709996 magnetization      -0.0562986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.60107247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97808023
  PAW double counting   =     84673.81943954   -92106.85327263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.30505525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53182704 eV

  energy without entropy =    -1001.53182704  energy(sigma->0) =    -1001.53182704


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




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


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8933: real time      1.8978
    TRIAL :  cpu time      1.7788: real time      1.7834
    CORREC:  cpu time      3.1703: real time      3.1781
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4116: real time      7.4303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746297E-04  (-0.1526691E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0710695 magnetization      -0.0562922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.67506663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98094236
  PAW double counting   =     84673.94553679   -92107.00605191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.20727865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53186450 eV

  energy without entropy =    -1001.53186450  energy(sigma->0) =    -1001.53186450


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




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


    POTLOK:  cpu time      0.4363: real time      0.4374
    SETDIJ:  cpu time      1.8812: real time      1.8856
    TRIAL :  cpu time      1.7381: real time      1.7425
    CORREC:  cpu time      3.1611: real time      3.1689
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.3838: real time      7.4018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1496194E-04  (-0.1078156E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0707301 magnetization      -0.0562843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.72439532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98272597
  PAW double counting   =     84674.01387081   -92107.09458702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.13954744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53187946 eV

  energy without entropy =    -1001.53187946  energy(sigma->0) =    -1001.53187946


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




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


    POTLOK:  cpu time      0.4360: real time      0.4371
    SETDIJ:  cpu time      1.8994: real time      1.9039
    TRIAL :  cpu time      1.7323: real time      1.7367
    CORREC:  cpu time      3.1924: real time      3.2003
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.4185: real time      7.4368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159485E-04  (-0.8453248E-05)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0704349 magnetization      -0.0562832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.69161655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98133763
  PAW double counting   =     84673.98282002   -92107.04165044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19283526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53189106 eV

  energy without entropy =    -1001.53189106  energy(sigma->0) =    -1001.53189106


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




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


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.8836: real time      1.8880
    TRIAL :  cpu time      1.7177: real time      1.7220
    CORREC:  cpu time      3.1600: real time      3.1677
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.3662: real time      7.3843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9135678E-05  (-0.6694495E-05)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0704144 magnetization      -0.0562868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.66072206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98023102
  PAW double counting   =     84673.93768606   -92106.97658660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24256215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53190019 eV

  energy without entropy =    -1001.53190019  energy(sigma->0) =    -1001.53190019


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




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


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.8836: real time      1.8880
    TRIAL :  cpu time      1.7649: real time      1.7693
    CORREC:  cpu time      3.1726: real time      3.1805
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4087: real time      7.4271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7661612E-05  (-0.3569572E-05)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0704729 magnetization      -0.0562902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.67684930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98108303
  PAW double counting   =     84673.93283445   -92106.97679617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22223341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53190786 eV

  energy without entropy =    -1001.53190786  energy(sigma->0) =    -1001.53190786


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




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


    POTLOK:  cpu time      0.4266: real time      0.4277
    SETDIJ:  cpu time      1.8528: real time      1.8572
    TRIAL :  cpu time      1.7208: real time      1.7252
    CORREC:  cpu time      3.1659: real time      3.1736
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3089: real time      7.3269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3476438E-05  (-0.4368782E-05)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0704248 magnetization      -0.0563001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.69012645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98174940
  PAW double counting   =     84673.93278189   -92106.98300145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.20336825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53191133 eV

  energy without entropy =    -1001.53191133  energy(sigma->0) =    -1001.53191133


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




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


    POTLOK:  cpu time      0.4732: real time      0.4744
    SETDIJ:  cpu time      1.8569: real time      1.8613
    TRIAL :  cpu time      1.7275: real time      1.7319
    CORREC:  cpu time     12.7008: real time     12.7320
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time     16.9214: real time     16.9629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5210240E-05  (-0.4390679E-06)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0701156 magnetization      -0.0563331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.68654085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98197848
  PAW double counting   =     84673.89638453   -92106.94355750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21023474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53191654 eV

  energy without entropy =    -1001.53191654  energy(sigma->0) =    -1001.53191654


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




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


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.8520: real time      1.8564
    TRIAL :  cpu time      1.7198: real time      1.7241
    CORREC:  cpu time      3.1561: real time      3.1638
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3033: real time      7.3214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8148883E-05  (-0.1011565E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0702188 magnetization      -0.0563298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.65573768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98194046
  PAW double counting   =     84673.74751359   -92106.77303574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.26265886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53192469 eV

  energy without entropy =    -1001.53192469  energy(sigma->0) =    -1001.53192469


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




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


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.8525: real time      1.8569
    TRIAL :  cpu time      1.8412: real time      1.8458
    CORREC:  cpu time      3.1878: real time      3.1957
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4536: real time      7.4721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008392E-04  (-0.1486220E-05)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0702344 magnetization      -0.0563227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.67940451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98272346
  PAW double counting   =     84673.78004140   -92106.81661775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22873092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53193478 eV

  energy without entropy =    -1001.53193478  energy(sigma->0) =    -1001.53193478


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




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


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.8558: real time      1.8602
    TRIAL :  cpu time      1.7385: real time      1.7429
    CORREC:  cpu time      3.2081: real time      3.2159
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3726: real time      7.3906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476699E-05  (-0.5550713E-06)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0701954 magnetization      -0.0563143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.68729385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98289209
  PAW double counting   =     84673.79978583   -92106.83932679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21804707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53193625 eV

  energy without entropy =    -1001.53193625  energy(sigma->0) =    -1001.53193625


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




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


    POTLOK:  cpu time      0.4278: real time      0.4288
    SETDIJ:  cpu time      1.8847: real time      1.8891
    TRIAL :  cpu time      1.7243: real time      1.7285
    CORREC:  cpu time      3.1871: real time      3.1949
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.3774: real time      7.3955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5493639E-06  (-0.4862423E-06)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0701377 magnetization      -0.0563064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.68617091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98272714
  PAW double counting   =     84673.81329299   -92106.85096645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22087311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53193680 eV

  energy without entropy =    -1001.53193680  energy(sigma->0) =    -1001.53193680


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




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


    POTLOK:  cpu time      0.4287: real time      0.4298
    SETDIJ:  cpu time      1.8705: real time      1.8750
    TRIAL :  cpu time      1.7249: real time      1.7292
    CORREC:  cpu time      3.1736: real time      3.1814
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3410: real time      7.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4579488E-06  (-0.2164362E-06)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0701200 magnetization      -0.0563063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.68380983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98252185
  PAW double counting   =     84673.82785395   -92106.86253601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22602075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53193726 eV

  energy without entropy =    -1001.53193726  energy(sigma->0) =    -1001.53193726


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




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


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.8662: real time      1.8706
    TRIAL :  cpu time      1.7838: real time      1.7883
    CORREC:  cpu time      3.2205: real time      3.2284
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.4432: real time      7.4616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2036104E-06  (-0.1005461E-06)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0701036 magnetization      -0.0563060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.68550477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98257261
  PAW double counting   =     84673.83466138   -92106.86907247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22464777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53193746 eV

  energy without entropy =    -1001.53193746  energy(sigma->0) =    -1001.53193746


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




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


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8619: real time      1.8663
    TRIAL :  cpu time      1.7646: real time      1.7690
    CORREC:  cpu time      3.2186: real time      3.2265
    EDDIAG:  cpu time      0.4810: real time      0.4821
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.8959: real time      7.9155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5890615E-07  (-0.7474560E-07)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0700900 magnetization      -0.0563057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.92382915
  Ewald energy   TEWEN  =     -5004.77061722
  -Hartree energ DENC   =    -64695.68601944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98258060
  PAW double counting   =     84673.83841976   -92106.87225953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22471245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53193752 eV

  energy without entropy =    -1001.53193752  energy(sigma->0) =    -1001.53193752


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


  average scaling for gradient   0.3214


 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 -88.1880       2 -54.4401       3 -51.8922       4 -54.8076       5 -55.1448
       6 -50.6809       7 -50.6533       8 -52.1295       9 -50.3669      10-103.6805
      11-105.4069      12-103.8586      13-104.8666      14-105.5365      15-103.9923
      16-105.1681      17-106.4776      18-105.5692      19-105.3842      20-105.4790
      21-105.5630      22-104.2209      23-105.5331      24 -85.3034      25 -85.4619
      26 -86.6843      27 -85.1890      28 -85.3584      29 -86.2014      30 -85.1264
      31 -83.7332      32 -85.8378      33 -85.4174      34 -84.4057      35 -85.3834
      36 -85.7096      37 -86.4249      38-126.1360      39-122.8512      40-125.5815
      41-126.3457      42-125.0465      43-125.5140      44-125.5955      45-124.9898
      46-122.3930      47-123.4984      48-127.9134      49-125.3417      50-126.0104
      51-125.4708      52-125.2875      53-124.8794      54-124.2294      55-123.1035
      56-123.4004      57-122.5323      58-125.3892      59-126.2982      60-127.5069
      61-125.3908      62-125.8279      63-125.4439      64-124.1791      65-125.3041
      66-125.0380      67-125.1667      68-125.6253      69-122.5338      70-125.4251
      71-127.0287      72-122.5576      73-126.4116      74-123.6904      75-123.1182
      76-124.9647      77-126.8236      78-126.6296      79-126.7464      80-122.9472
      81-127.1032      82-124.2291      83-122.6222      84-126.3356      85-123.6850
      86-125.3249      87-126.9395      88-125.3274      89-125.7132      90-123.9441
      91-125.4029      92-123.7682      93-123.0397      94-126.5403      95-127.3054
      96-125.3959      97-125.5288      98-123.9174      99-124.9117     100-126.3283
     101-124.9439     102-126.0676     103-126.8484     104-127.2498     105-122.3849
     106-123.8753     107-125.5842     108-124.6651     109-123.3017
 
 
 
 E-fermi :  -0.8070     XC(G=0):  -6.7302     alpha+bet : -6.1985

 Fermi energy:        -0.8069934428

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1005      1.00000
      2    -140.6608      1.00000
      3    -140.3877      1.00000
      4    -138.0627      1.00000
      5    -137.8166      1.00000
      6    -136.6118      1.00000
      7    -136.5783      1.00000
      8    -136.3007      1.00000
      9    -115.4608      1.00000
     10    -107.3021      1.00000
     11    -106.3934      1.00000
     12    -106.3867      1.00000
     13    -106.3614      1.00000
     14    -106.3580      1.00000
     15    -106.3035      1.00000
     16    -106.2270      1.00000
     17    -106.2092      1.00000
     18    -105.9911      1.00000
     19    -105.6894      1.00000
     20    -105.0430      1.00000
     21    -104.8158      1.00000
     22    -104.6842      1.00000
     23    -104.5034      1.00000
     24     -95.3507      1.00000
     25     -95.3205      1.00000
     26     -95.2933      1.00000
     27     -94.8889      1.00000
     28     -94.8616      1.00000
     29     -94.7889      1.00000
     30     -94.6281      1.00000
     31     -94.5981      1.00000
     32     -94.5952      1.00000
     33     -92.3546      1.00000
     34     -92.2457      1.00000
     35     -92.2325      1.00000
     36     -92.1129      1.00000
     37     -91.9963      1.00000
     38     -91.9814      1.00000
     39     -90.8347      1.00000
     40     -90.8301      1.00000
     41     -90.8243      1.00000
     42     -90.8158      1.00000
     43     -90.7938      1.00000
     44     -90.7639      1.00000
     45     -90.5272      1.00000
     46     -90.5124      1.00000
     47     -90.5068      1.00000
     48     -71.5203      1.00000
     49     -71.3806      1.00000
     50     -71.2820      1.00000
     51     -67.0611      1.00000
     52     -67.0326      1.00000
     53     -66.9979      1.00000
     54     -66.1546      1.00000
     55     -66.1452      1.00000
     56     -66.1382      1.00000
     57     -66.1322      1.00000
     58     -66.1235      1.00000
     59     -66.1117      1.00000
     60     -66.1055      1.00000
     61     -66.0919      1.00000
     62     -66.0835      1.00000
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    519       9.7560      0.00000
    520       9.7660      0.00000
 Fermi energy:        -0.8069934428

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1006      1.00000
      2    -140.7553      1.00000
      3    -140.3877      1.00000
      4    -138.0627      1.00000
      5    -137.8166      1.00000
      6    -136.6118      1.00000
      7    -136.5783      1.00000
      8    -136.3007      1.00000
      9    -115.4682      1.00000
     10    -107.3023      1.00000
     11    -106.3934      1.00000
     12    -106.3867      1.00000
     13    -106.3614      1.00000
     14    -106.3580      1.00000
     15    -106.3036      1.00000
     16    -106.2270      1.00000
     17    -106.2092      1.00000
     18    -105.9911      1.00000
     19    -105.6894      1.00000
     20    -105.0430      1.00000
     21    -104.8158      1.00000
     22    -104.6842      1.00000
     23    -104.5034      1.00000
     24     -95.3510      1.00000
     25     -95.3206      1.00000
     26     -95.2934      1.00000
     27     -95.0123      1.00000
     28     -94.9917      1.00000
     29     -94.9613      1.00000
     30     -94.6281      1.00000
     31     -94.5981      1.00000
     32     -94.5952      1.00000
     33     -92.3546      1.00000
     34     -92.2457      1.00000
     35     -92.2325      1.00000
     36     -92.1129      1.00000
     37     -91.9963      1.00000
     38     -91.9814      1.00000
     39     -90.8347      1.00000
     40     -90.8301      1.00000
     41     -90.8243      1.00000
     42     -90.8158      1.00000
     43     -90.7938      1.00000
     44     -90.7639      1.00000
     45     -90.5272      1.00000
     46     -90.5124      1.00000
     47     -90.5068      1.00000
     48     -71.5278      1.00000
     49     -71.3908      1.00000
     50     -71.2858      1.00000
     51     -67.0615      1.00000
     52     -67.0328      1.00000
     53     -66.9981      1.00000
     54     -66.1546      1.00000
     55     -66.1452      1.00000
     56     -66.1382      1.00000
     57     -66.1322      1.00000
     58     -66.1235      1.00000
     59     -66.1117      1.00000
     60     -66.1055      1.00000
     61     -66.0919      1.00000
     62     -66.0835      1.00000
     63     -66.0815      1.00000
     64     -66.0544      1.00000
     65     -66.0527      1.00000
     66     -66.0388      1.00000
     67     -66.0328      1.00000
     68     -65.9924      1.00000
     69     -65.9792      1.00000
     70     -65.9758      1.00000
     71     -65.9668      1.00000
     72     -65.9484      1.00000
     73     -65.8947      1.00000
     74     -65.8937      1.00000
     75     -65.7655      1.00000
     76     -65.7201      1.00000
     77     -65.6726      1.00000
     78     -65.4411      1.00000
     79     -65.4231      1.00000
     80     -65.3893      1.00000
     81     -64.8185      1.00000
     82     -64.7855      1.00000
     83     -64.7088      1.00000
     84     -64.5862      1.00000
     85     -64.5438      1.00000
     86     -64.5001      1.00000
     87     -64.4631      1.00000
     88     -64.4168      1.00000
     89     -64.3544      1.00000
     90     -64.2719      1.00000
     91     -64.2345      1.00000
     92     -64.1886      1.00000
     93     -26.0988      1.00000
     94     -26.0384      1.00000
     95     -25.5613      1.00000
     96     -25.4542      1.00000
     97     -25.0024      1.00000
     98     -24.9769      1.00000
     99     -24.9733      1.00000
    100     -24.8461      1.00000
    101     -24.6921      1.00000
    102     -24.6163      1.00000
    103     -24.4283      1.00000
    104     -24.3032      1.00000
    105     -24.2754      1.00000
    106     -23.7794      1.00000
    107     -23.7358      1.00000
    108     -23.6316      1.00000
    109     -23.4607      1.00000
    110     -23.2852      1.00000
    111     -23.1967      1.00000
    112     -23.1629      1.00000
    113     -23.1531      1.00000
    114     -23.0960      1.00000
    115     -23.0695      1.00000
    116     -23.0536      1.00000
    117     -22.9450      1.00000
    118     -22.9167      1.00000
    119     -22.8224      1.00000
    120     -22.8055      1.00000
    121     -22.6499      1.00000
    122     -22.5952      1.00000
    123     -22.4956      1.00000
    124     -22.3649      1.00000
    125     -22.2603      1.00000
    126     -22.2233      1.00000
    127     -22.2009      1.00000
    128     -22.1209      1.00000
    129     -22.1158      1.00000
    130     -22.0987      1.00000
    131     -22.0212      1.00000
    132     -21.9938      1.00000
    133     -21.9915      1.00000
    134     -21.9551      1.00000
    135     -21.9175      1.00000
    136     -21.9012      1.00000
    137     -21.8602      1.00000
    138     -21.7849      1.00000
    139     -21.7277      1.00000
    140     -21.6731      1.00000
    141     -21.4704      1.00000
    142     -21.2981      1.00000
    143     -21.0760      1.00000
    144     -20.8916      1.00000
    145     -20.7976      1.00000
    146     -20.7130      1.00000
    147     -20.6872      1.00000
    148     -20.5755      1.00000
    149     -20.3838      1.00000
    150     -20.2908      1.00000
    151     -19.9848      1.00000
    152     -19.9594      1.00000
    153     -19.9385      1.00000
    154     -19.8530      1.00000
    155     -19.6246      1.00000
    156     -19.3021      1.00000
    157     -19.2512      1.00000
    158     -19.0606      1.00000
    159     -19.0145      1.00000
    160     -18.9196      1.00000
    161     -18.8308      1.00000
    162     -18.7985      1.00000
    163     -18.6111      1.00000
    164     -18.4555      1.00000
    165     -14.6129      1.00000
    166     -14.5053      1.00000
    167     -13.9151      1.00000
    168     -13.5139      1.00000
    169     -13.1433      1.00000
    170     -12.9106      1.00000
    171     -12.5520      1.00000
    172     -12.4172      1.00000
    173     -12.3688      1.00000
    174     -12.0443      1.00000
    175     -11.9264      1.00000
    176     -11.7407      1.00000
    177     -11.5574      1.00000
    178     -11.3029      1.00000
    179     -11.0544      1.00000
    180     -10.9078      1.00000
    181     -10.8739      1.00000
    182     -10.7560      1.00000
    183     -10.6252      1.00000
    184     -10.4814      1.00000
    185     -10.3917      1.00000
    186     -10.2868      1.00000
    187     -10.1880      1.00000
    188     -10.0579      1.00000
    189     -10.0189      1.00000
    190      -9.9479      1.00000
    191      -9.8887      1.00000
    192      -9.8178      1.00000
    193      -9.7222      1.00000
    194      -9.6178      1.00000
    195      -9.4701      1.00000
    196      -9.3972      1.00000
    197      -9.3540      1.00000
    198      -9.2339      1.00000
    199      -9.1580      1.00000
    200      -9.0936      1.00000
    201      -9.0102      1.00000
    202      -8.9666      1.00000
    203      -8.9483      1.00000
    204      -8.8809      1.00000
    205      -8.8308      1.00000
    206      -8.7895      1.00000
    207      -8.7124      1.00000
    208      -8.6926      1.00000
    209      -8.6577      1.00000
    210      -8.5519      1.00000
    211      -8.5130      1.00000
    212      -8.4794      1.00000
    213      -8.3398      1.00000
    214      -8.3140      1.00000
    215      -8.2830      1.00000
    216      -8.1656      1.00000
    217      -8.0249      1.00000
    218      -7.9959      1.00000
    219      -7.8904      1.00000
    220      -7.8690      1.00000
    221      -7.8301      1.00000
    222      -7.7907      1.00000
    223      -7.6859      1.00000
    224      -7.6422      1.00000
    225      -7.6051      1.00000
    226      -7.5724      1.00000
    227      -7.5596      1.00000
    228      -7.4416      1.00000
    229      -7.4223      1.00000
    230      -7.3668      1.00000
    231      -7.3121      1.00000
    232      -7.2895      1.00000
    233      -7.1120      1.00000
    234      -7.0270      1.00000
    235      -7.0067      1.00000
    236      -6.9802      1.00000
    237      -6.9386      1.00000
    238      -6.9143      1.00000
    239      -6.8513      1.00000
    240      -6.8262      1.00000
    241      -6.7874      1.00000
    242      -6.7302      1.00000
    243      -6.6356      1.00000
    244      -6.5994      1.00000
    245      -6.5542      1.00000
    246      -6.5108      1.00000
    247      -6.4630      1.00000
    248      -6.4496      1.00000
    249      -6.3961      1.00000
    250      -6.3006      1.00000
    251      -6.2781      1.00000
    252      -6.2352      1.00000
    253      -6.2266      1.00000
    254      -6.1926      1.00000
    255      -6.1706      1.00000
    256      -6.1542      1.00000
    257      -6.0848      1.00000
    258      -6.0728      1.00000
    259      -6.0539      1.00000
    260      -5.9957      1.00000
    261      -5.9628      1.00000
    262      -5.9487      1.00000
    263      -5.9267      1.00000
    264      -5.8777      1.00000
    265      -5.8379      1.00000
    266      -5.8298      1.00000
    267      -5.7748      1.00000
    268      -5.7461      1.00000
    269      -5.7412      1.00000
    270      -5.6860      1.00000
    271      -5.6362      1.00000
    272      -5.6160      1.00000
    273      -5.5898      1.00000
    274      -5.5705      1.00000
    275      -5.5626      1.00000
    276      -5.5285      1.00000
    277      -5.5038      1.00000
    278      -5.4864      1.00000
    279      -5.4824      1.00000
    280      -5.4649      1.00000
    281      -5.4125      1.00000
    282      -5.3964      1.00000
    283      -5.3882      1.00000
    284      -5.3656      1.00000
    285      -5.3456      1.00000
    286      -5.3196      1.00000
    287      -5.2796      1.00000
    288      -5.2692      1.00000
    289      -5.2490      1.00000
    290      -5.2254      1.00000
    291      -5.1736      1.00000
    292      -5.1498      1.00000
    293      -5.1254      1.00000
    294      -5.1044      1.00000
    295      -5.0777      1.00000
    296      -5.0361      1.00000
    297      -5.0124      1.00000
    298      -4.9674      1.00000
    299      -4.9181      1.00000
    300      -4.9011      1.00000
    301      -4.8854      1.00000
    302      -4.8591      1.00000
    303      -4.8371      1.00000
    304      -4.7723      1.00000
    305      -4.6990      1.00000
    306      -4.6628      1.00000
    307      -4.6026      1.00000
    308      -4.5316      1.00000
    309      -4.5002      1.00000
    310      -4.4724      1.00000
    311      -4.4623      1.00000
    312      -4.4074      1.00000
    313      -4.3825      1.00000
    314      -4.3468      1.00000
    315      -4.2861      1.00000
    316      -4.2560      1.00000
    317      -4.2336      1.00000
    318      -4.1996      1.00000
    319      -4.1612      1.00000
    320      -4.1448      1.00000
    321      -4.1090      1.00000
    322      -4.0876      1.00000
    323      -4.0497      1.00000
    324      -4.0317      1.00000
    325      -4.0092      1.00000
    326      -3.9826      1.00000
    327      -3.9596      1.00000
    328      -3.9271      1.00000
    329      -3.9119      1.00000
    330      -3.8759      1.00000
    331      -3.8592      1.00000
    332      -3.8458      1.00000
    333      -3.8250      1.00000
    334      -3.7804      1.00000
    335      -3.7275      1.00000
    336      -3.7014      1.00000
    337      -3.6938      1.00000
    338      -3.6634      1.00000
    339      -3.6293      1.00000
    340      -3.6234      1.00000
    341      -3.5824      1.00000
    342      -3.5427      1.00000
    343      -3.4962      1.00000
    344      -3.4830      1.00000
    345      -3.4237      1.00000
    346      -3.3517      1.00000
    347      -3.2994      1.00000
    348      -3.2455      1.00000
    349      -3.2170      1.00000
    350      -3.1710      1.00000
    351      -3.1415      1.00000
    352      -3.0756      1.00000
    353      -3.0515      1.00000
    354      -2.9994      1.00000
    355      -2.9661      1.00000
    356      -2.9065      1.00000
    357      -2.8926      1.00000
    358      -2.8592      1.00000
    359      -2.7906      1.00000
    360      -2.7698      1.00000
    361      -2.6980      1.00000
    362      -2.6784      1.00000
    363      -2.5727      1.00000
    364      -2.5106      1.00000
    365      -2.4885      1.00000
    366      -2.4775      1.00000
    367      -2.4505      1.00000
    368      -2.3901      1.00000
    369      -2.3516      1.00000
    370      -2.3247      1.00000
    371      -2.2696      1.00000
    372      -2.1664      1.00000
    373      -2.0866      1.00000
    374      -2.0439      1.00000
    375      -1.8836      1.00000
    376      -1.8764      1.00000
    377      -1.8163      1.00000
    378      -1.7599      1.00000
    379      -1.7267      1.00000
    380      -1.6544      1.00000
    381      -1.5781      1.00000
    382      -1.4964      1.00000
    383      -1.4639      1.00000
    384      -1.3246      1.00000
    385      -1.1402      1.00000
    386      -1.0966      1.00000
    387       2.1461      0.00000
    388       3.6467      0.00000
    389       3.7471      0.00000
    390       4.0752      0.00000
    391       4.2935      0.00000
    392       4.4691      0.00000
    393       4.5264      0.00000
    394       4.8097      0.00000
    395       4.9366      0.00000
    396       4.9849      0.00000
    397       5.0925      0.00000
    398       5.1563      0.00000
    399       5.1798      0.00000
    400       5.2537      0.00000
    401       5.4196      0.00000
    402       5.4993      0.00000
    403       5.5955      0.00000
    404       5.6462      0.00000
    405       5.6779      0.00000
    406       5.7332      0.00000
    407       5.8354      0.00000
    408       5.8668      0.00000
    409       5.9076      0.00000
    410       5.9538      0.00000
    411       6.0283      0.00000
    412       6.0902      0.00000
    413       6.0926      0.00000
    414       6.1437      0.00000
    415       6.1657      0.00000
    416       6.1814      0.00000
    417       6.2584      0.00000
    418       6.3602      0.00000
    419       6.3833      0.00000
    420       6.4199      0.00000
    421       6.4412      0.00000
    422       6.4778      0.00000
    423       6.4930      0.00000
    424       6.5841      0.00000
    425       6.6226      0.00000
    426       6.6564      0.00000
    427       6.7369      0.00000
    428       6.7759      0.00000
    429       6.8367      0.00000
    430       6.8952      0.00000
    431       6.9164      0.00000
    432       6.9316      0.00000
    433       6.9634      0.00000
    434       6.9995      0.00000
    435       7.0822      0.00000
    436       7.1224      0.00000
    437       7.1513      0.00000
    438       7.1649      0.00000
    439       7.1770      0.00000
    440       7.2450      0.00000
    441       7.3192      0.00000
    442       7.3245      0.00000
    443       7.3358      0.00000
    444       7.3675      0.00000
    445       7.4004      0.00000
    446       7.4270      0.00000
    447       7.4294      0.00000
    448       7.4866      0.00000
    449       7.5217      0.00000
    450       7.5386      0.00000
    451       7.5819      0.00000
    452       7.5908      0.00000
    453       7.6193      0.00000
    454       7.6601      0.00000
    455       7.6877      0.00000
    456       7.7216      0.00000
    457       7.7646      0.00000
    458       7.7938      0.00000
    459       7.8119      0.00000
    460       7.8386      0.00000
    461       7.8698      0.00000
    462       7.8776      0.00000
    463       7.9349      0.00000
    464       7.9577      0.00000
    465       7.9939      0.00000
    466       8.0176      0.00000
    467       8.0471      0.00000
    468       8.1008      0.00000
    469       8.1215      0.00000
    470       8.1556      0.00000
    471       8.1778      0.00000
    472       8.1847      0.00000
    473       8.2297      0.00000
    474       8.2477      0.00000
    475       8.2682      0.00000
    476       8.3442      0.00000
    477       8.3537      0.00000
    478       8.4234      0.00000
    479       8.4343      0.00000
    480       8.4683      0.00000
    481       8.4951      0.00000
    482       8.5158      0.00000
    483       8.5514      0.00000
    484       8.5864      0.00000
    485       8.6401      0.00000
    486       8.6618      0.00000
    487       8.6740      0.00000
    488       8.6910      0.00000
    489       8.6944      0.00000
    490       8.7559      0.00000
    491       8.7630      0.00000
    492       8.8008      0.00000
    493       8.8153      0.00000
    494       8.9221      0.00000
    495       8.9394      0.00000
    496       8.9520      0.00000
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    498       9.0223      0.00000
    499       9.0645      0.00000
    500       9.1100      0.00000
    501       9.1430      0.00000
    502       9.1575      0.00000
    503       9.1673      0.00000
    504       9.2283      0.00000
    505       9.2314      0.00000
    506       9.2798      0.00000
    507       9.2983      0.00000
    508       9.3462      0.00000
    509       9.3999      0.00000
    510       9.4307      0.00000
    511       9.4680      0.00000
    512       9.5259      0.00000
    513       9.5462      0.00000
    514       9.5800      0.00000
    515       9.5986      0.00000
    516       9.6179      0.00000
    517       9.7136      0.00000
    518       9.7147      0.00000
    519       9.7387      0.00000
    520       9.7520      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.096  16.316 -16.516   0.056  -0.054  -0.145   0.049  -0.048
 16.316   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.516  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.006   0.015 -74.331   0.009  -0.070 -64.801   0.011
 -0.054   0.006  -0.017   0.009 -74.167   0.008   0.011 -64.649
 -0.145   0.018  -0.039  -0.070   0.008 -74.198  -0.063   0.003
  0.049  -0.004   0.010 -64.801   0.011  -0.063 -56.544   0.012
 -0.048   0.005  -0.009   0.011 -64.649   0.003   0.012 -56.406
 -0.127   0.016  -0.020  -0.063   0.003 -64.681  -0.056   0.001
  0.019  -0.013   0.013   8.076  -0.021  -0.005   4.604  -0.026
 -0.024   0.012   0.002  -0.021   8.054   0.032  -0.026   4.555
 -0.073   0.024   0.009  -0.005   0.032   8.091   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.038  -0.085   0.008
  0.013   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.032
  0.064   0.014   0.001  -0.022  -0.032   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.073   0.001   0.003  -0.037  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.009   0.001  -0.086   0.014   0.033  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.075   0.020  -0.001   0.069
 -0.040   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.019  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.010  -0.021   0.014  -0.008   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.018   0.001  -0.011
 -0.008  -0.001   0.021  -0.006   0.014  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.040  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.001   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.021
  0.013   0.011   0.005   0.009  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.040  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.317 -16.517   0.056  -0.054  -0.146   0.048  -0.048
 16.317   3.741  -6.541  -0.005   0.006   0.019  -0.004   0.005
-16.517  -6.541  15.579   0.014  -0.017  -0.039   0.010  -0.009
  0.056  -0.005   0.014 -74.337   0.008  -0.070 -64.806   0.010
 -0.054   0.006  -0.017   0.008 -74.172   0.010   0.010 -64.654
 -0.146   0.019  -0.039  -0.070   0.010 -74.202  -0.063   0.005
  0.048  -0.004   0.010 -64.806   0.010  -0.063 -56.548   0.011
 -0.048   0.005  -0.009   0.010 -64.654   0.005   0.011 -56.410
 -0.128   0.016  -0.020  -0.063   0.005 -64.685  -0.056   0.002
  0.018  -0.013   0.013   8.071  -0.021  -0.005   4.600  -0.026
 -0.024   0.012   0.003  -0.021   8.051   0.032  -0.026   4.553
 -0.074   0.024   0.009  -0.005   0.032   8.087   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.038  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.032
  0.064   0.014   0.002  -0.022  -0.032   0.058  -0.019  -0.026
  0.008  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.001
  0.020  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.010   0.001  -0.085   0.013   0.033  -0.044   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.020  -0.001   0.069
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.019  -0.001
 -0.010   0.022  -0.019  -0.056  -0.008   0.014  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.036  -0.041   0.030  -0.005  -0.032   0.029  -0.002  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003   0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.001   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.001   0.051   0.186  -0.001  -0.056  -0.200   0.000   0.001   0.005   0.132  -0.139  -0.227   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001   2.318   0.163  -0.136  -0.370  -0.174   0.144   0.009   0.004  -0.003   0.045  -0.027  -0.073   0.094
 -0.000   0.051   0.001   0.163   3.007  -0.081  -0.174  -1.107   0.085   0.004   0.026  -0.001   0.031   0.059   0.080  -0.160
 -0.002   0.186   0.001  -0.136  -0.081   2.761   0.144   0.086  -0.845  -0.003  -0.001   0.021   0.015   0.104   0.082  -0.207
 -0.000  -0.001   0.000  -0.370  -0.174   0.144   0.433   0.186  -0.152  -0.011  -0.004   0.004  -0.049   0.029   0.079  -0.103
  0.001  -0.056  -0.001  -0.174  -1.107   0.086   0.186   1.219  -0.089  -0.004  -0.030   0.001  -0.034  -0.064  -0.087   0.174
  0.002  -0.200  -0.001   0.144   0.085  -0.845  -0.152  -0.089   0.942   0.004   0.001  -0.024  -0.017  -0.113  -0.089   0.225
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.045   0.031   0.015  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.139   0.000  -0.027   0.059   0.104   0.029  -0.064  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.020   0.011
 -0.001  -0.227   0.000  -0.073   0.080   0.082   0.079  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.020   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.207  -0.103   0.174   0.225   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.115   0.000  -0.069  -0.050  -0.134   0.075   0.055   0.147  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.012  -0.000   0.002  -0.006  -0.004  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.011   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.019   0.014   0.000  -0.000  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.014   0.047   0.053   0.015  -0.051  -0.057  -0.000   0.001   0.002   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.021  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
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  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001   0.000  -0.002   0.001  -0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
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  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
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 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
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 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2555: real time      0.2561
    STRESS:  cpu time      2.5985: real time      2.6047
    FORCOR:  cpu time      0.3965: real time      0.3974
    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  1008.92383  1008.92383  1008.92383
  Ewald    1566.78756 -3455.42239 -3116.48196  -545.36309  1520.37483 -2643.64636
  Hartree 24367.99162 20138.57819 20189.11678  -533.76166  1345.82894 -2479.12306
  E(xc)   -4578.75345 -4578.41078 -4577.69692    -0.43918     0.18353    -0.28313
  Local  -41326.66749-32091.47310-32458.28835  1076.62675 -2860.52844  5118.29059
  n-local   448.75639   432.26988   421.36175     7.30757    -4.74869     3.70176
  augment  3750.42788  3750.79434  3750.51460    -1.10054    -0.78539     0.54031
  Kinetic 14762.00171 14795.19625 14782.69591    -3.59898     0.08218     0.15901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.53197     0.45621     0.14562    -0.32912     0.40696    -0.36088
  in kB      -0.37567     0.32217     0.10284    -0.23242     0.28739    -0.25485
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.79
      direct lattice vectors                 reciprocal lattice vectors
    13.834506269  0.113227994  0.124462933     0.071940578  0.042135284 -0.000267312
    -6.811288731 11.628389983 -0.159105748    -0.000707671  0.085592772  0.000793697
     0.127784180 -0.129116544 14.037947955    -0.000645859  0.000596527  0.071246849

  length of vectors
    13.835529455 13.477329944 14.039123287     0.083372060  0.085599377  0.071252273


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.731E+03 0.435E+03 -.513E+03   0.725E+03 -.435E+03 0.513E+03   0.557E+01 0.305E+00 0.365E+00
   -.337E+02 0.229E+03 0.225E+03   0.297E+02 -.229E+03 -.224E+03   0.413E+01 0.128E+00 -.140E+01
   -.505E+02 -.280E+03 -.155E+03   0.504E+02 0.291E+03 0.157E+03   0.129E+00 -.107E+02 -.203E+01
   -.646E+03 -.825E+03 0.220E+03   0.647E+03 0.837E+03 -.221E+03   -.154E+01 -.112E+02 0.115E+01
   0.200E+03 0.346E+03 0.225E+02   -.201E+03 -.350E+03 -.262E+02   0.920E+00 0.385E+01 0.378E+01
   -.308E+02 -.322E+03 -.246E+03   0.278E+02 0.321E+03 0.247E+03   0.289E+01 0.882E+00 -.120E+01
   -.296E+03 -.143E+03 0.240E+03   0.298E+03 0.145E+03 -.241E+03   -.220E+01 -.207E+01 0.157E+01
   0.407E+01 0.359E+03 0.332E+03   -.144E+02 -.352E+03 -.322E+03   0.102E+02 -.731E+01 -.973E+01
   -.286E-01 0.294E+03 0.194E+03   0.192E+01 -.292E+03 -.193E+03   -.190E+01 -.152E+01 -.164E+01
   -.142E+03 -.182E+03 0.164E+03   0.142E+03 0.175E+03 -.166E+03   -.214E+00 0.665E+01 0.203E+01
   0.480E+02 0.281E+03 0.372E+02   -.353E+02 -.281E+03 -.400E+02   -.127E+02 0.170E+00 0.279E+01
   -.234E+03 -.422E+02 -.210E+03   0.241E+03 0.358E+02 0.208E+03   -.680E+01 0.648E+01 0.188E+01
   0.324E+02 -.273E+03 -.148E+03   -.370E+02 0.269E+03 0.149E+03   0.462E+01 0.373E+01 -.111E+00
   0.238E+03 -.474E+02 0.263E+03   -.238E+03 0.517E+02 -.255E+03   0.835E-01 -.433E+01 -.856E+01
   -.280E+03 -.137E+03 0.186E+03   0.279E+03 0.137E+03 -.193E+03   0.151E+01 -.682E+00 0.706E+01
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 -----------------------------------------------------------------------------------------------
   -.381E+02 -.285E+02 -.143E+02   0.225E-11 -.168E-11 0.881E-12   0.392E+02 0.289E+02 0.144E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71281      5.85275      8.63830         0.007936     -0.002809      0.019555
     -1.44620      5.06054      7.60917         0.115503     -0.014660     -0.143832
     -1.56948      2.69927      1.38870         0.071007      0.013653     -0.082714
      4.13799      8.83958      7.99152        -0.058512      0.014009      0.086803
      3.88880      3.85865      6.20291        -0.042079     -0.082348      0.073085
     -1.30353     10.27190     10.75751        -0.111397      0.060316     -0.017590
      8.51021      6.54671      3.14303        -0.042243      0.054733     -0.041474
      8.45708      1.39407      3.16498        -0.072802     -0.038050      0.034745
      8.57675      8.87535     12.63901        -0.010166      0.032572     -0.007801
     -3.87056     11.38220     12.43927        -0.039580      0.002100      0.030758
      5.54592      8.61916     12.63288         0.022604     -0.008003      0.007368
      8.52167      9.13594      1.70156        -0.043532      0.014872     -0.039082
      1.63916      2.78723      1.56485         0.002289     -0.003758     -0.011396
     -1.32160      2.53456     12.44713         0.046973     -0.036502     -0.052714
     10.01131      4.06988      3.35813         0.025656     -0.057445     -0.026496
      5.46498      1.38544      2.92807        -0.082531      0.005614      0.060436
      1.64887      4.93206     10.63967         0.015115     -0.034345      0.025273
      8.58012      1.16479      6.10159        -0.022817      0.007346      0.031129
     -1.34211     10.35553      7.67610         0.003986     -0.016188     -0.029391
      5.54745      6.61668      3.13226         0.125532      0.064895     -0.071132
      1.66018     10.34671     10.96162        -0.012252      0.021323      0.022057
     -2.78649      7.68580     10.71480        -0.032505      0.041886      0.010744
      8.51518      6.32975      6.36139         0.029660     -0.000442      0.017025
     -1.35666      5.04479     10.77042         0.184312     -0.009095     -0.137528
      5.51075      1.34266      6.17510        -0.063631     -0.065367     -0.149016
      5.48980      6.46598      6.40217        -0.273194     -0.025217     -0.472034
     -2.97274      7.61570      7.55888         0.215069      0.152445     -0.074158
      3.87854      4.07727      3.03440        -0.165805      0.236528     -0.045750
      3.32723      7.69777     10.82860         0.107610      0.050980      0.247862
     10.12849      3.89306      6.43415        -0.002332     -0.146496      0.204645
      3.04608      0.10589      1.71832         0.080902     -0.144578     -0.074163
      1.47310      4.85948      7.58590        -0.201312     -0.181563     -0.044491
      1.71316     10.32922      7.73548        -0.144825     -0.017406     -0.019622
      1.93173      2.61980     12.52854         0.014599     -0.072108     -0.069156
      5.34765      9.21440      1.69004         0.292004      0.079874     -0.013381
      4.20687     11.44257     12.31322         0.117540     -0.068639     -0.035902
     10.87222      0.20284      1.46692         0.080402     -0.003108     -0.049531
     12.11423      1.06098      1.49079        -0.103994     -0.084754      0.000308
     -1.37843      8.65208     10.58984        -0.009361     -0.033720      0.001314
      0.07721      5.37919     11.20892        -0.085486     -0.011881     -0.012674
     -1.97323      6.47477      7.02361        -0.049484      0.072693     -0.001396
      1.99198      6.24532      7.49220         0.099298      0.193358     -0.001886
      6.93879      1.64441      6.59830         0.086186      0.011406      0.018507
      4.98851     10.18840     12.01355        -0.024468      0.041357      0.007070
      6.76059      9.69140      1.82306        -0.161581     -0.038827     -0.007854
     -5.27473     10.38613     12.40895        -0.002049     -0.018211     -0.000137
      8.70611      2.93135      3.46345         0.025937      0.051436      0.005459
      4.67568      5.16788      6.92248         0.049994      0.067983      0.018074
      4.77559      2.97802      2.52245         0.050337     -0.050210     -0.029264
      2.24779      8.66212     11.22882        -0.001161     -0.020412     -0.019341
      0.34025      9.94512      7.23586         0.063395      0.011107      0.008935
      9.12517      4.84267      7.08979        -0.024571      0.029068      0.002991
      0.40870      2.49549     12.40307        -0.064094     -0.000187     -0.000242
      2.21758      1.29657      2.22244        -0.052695      0.067555      0.015123
      7.04796      6.32257      2.43903         0.004679     -0.000958      0.035279
     11.35577      3.23800      2.70949        -0.078221      0.046645      0.075818
     -2.52040     10.81633     11.61120         0.105373     -0.052376     -0.081482
     -1.74951      3.62610     11.13295        -0.012176     -0.023616      0.002842
     11.43250      3.93641      7.33345        -0.061405     -0.016127     -0.035950
      4.67510      7.62696      7.02440         0.044525     -0.066331     -0.035651
      4.98166      0.05394      6.75708         0.007659      0.032977     -0.010121
      4.38961      7.48955     11.87233        -0.113640      0.012017     -0.099766
      4.90656      8.21561      2.73767        -0.039092     -0.064056      0.080547
      4.41853      0.13326      2.40338        -0.083468     -0.005537     -0.034678
     -4.25313      7.50598      6.74736        -0.082224     -0.024795     -0.043768
      2.41077      3.82150     11.68134        -0.006587      0.062375     -0.054764
      2.42429      3.94397      2.65131         0.163214      0.031329      0.057381
      2.87406     11.44946     11.61113        -0.092912     -0.019723     -0.056052
      8.89253      8.09198      2.99406         0.000059     -0.094972      0.049223
      2.27924     11.55311      7.06083         0.021766      0.050839     -0.035712
      2.34285      3.86334      6.71405         0.080555     -0.017621     -0.025277
     -4.18219      8.13854     11.51116         0.035014     -0.024413     -0.024174
      9.64913      0.78975      2.09640         0.027339     -0.032703     -0.034837
     -0.03489      2.94934      1.64192        -0.036893     -0.003206     -0.005787
      0.10300     10.64664     11.47792         0.060604     -0.006064      0.012695
     -2.33339      6.05104     11.27335        -0.052787      0.032671      0.031894
      0.03515      4.70654      6.99154         0.018899      0.033581      0.030699
      2.67086      9.12725      7.34183         0.071486     -0.056615      0.000936
      4.61442      2.53053      6.76072        -0.046012      0.077481      0.019716
      7.11670      8.29290     12.20119        -0.021830     -0.002774      0.000358
      4.36848     10.47469      2.01581        -0.071892      0.127886     -0.009974
      2.58077      1.37878     11.97637        -0.014208      0.025657      0.004759
      9.62047      5.53572      2.58962        -0.012042      0.014933      0.009930
      6.84106      6.44585      7.03786         0.199531     -0.000591      0.098520
      7.07092      1.13181      2.42720         0.110453      0.007441     -0.004099
     -2.29331      8.93798      7.26557        -0.095384     -0.141232      0.024868
      2.76518      6.31613     10.39673        -0.051580     -0.099026     -0.024310
      4.35942      5.45359      2.64071        -0.142686     -0.221351      0.025609
     11.81398      1.05708     12.20824         0.011294      0.042895      0.004439
     -4.47841     10.47863      1.98223         0.062122      0.088038     -0.010135
      9.65806      2.46192      6.51763         0.033483      0.062573     -0.001568
     11.88754      3.09465     14.08994        -0.010041      0.012862      0.055223
     -1.34156     10.91820      9.25969         0.014008     -0.006429      0.076718
     -1.30656      5.10885      9.19601         0.007698      0.014435      0.277193
      4.04947      8.18732      9.50445         0.050733      0.063044     -0.178588
      5.33393      1.40741      4.68466         0.008235      0.019330      0.111400
      4.95496      8.76774      0.29616        -0.023344     -0.021788     -0.083493
      3.25931      0.22104      0.22398        -0.001024      0.003606      0.100586
     10.53532      4.35136      5.06667         0.038415      0.052114     -0.185122
      5.37631      6.53328      4.91779         0.032238     -0.013202      0.437512
     -3.23751      7.32577      9.00533        -0.026121     -0.026193      0.076405
      1.47572      4.27367      9.00444         0.018462      0.005778      0.047122
      3.95247      4.02576      4.62998        -0.001198      0.005035     -0.078935
      3.79469     11.35678     13.87060        -0.004743      0.018482      0.160916
      8.74397      8.56126      0.12268         0.003987     -0.013042      0.014601
      8.63918      0.53841      4.51608        -0.003593      0.005104     -0.031348
      1.86188     10.47395      9.22927         0.003495     -0.003730      0.031494
      2.33021      2.92380     13.96846         0.014402      0.005713      0.085446
      8.24816      6.20567      4.72077         0.001986     -0.009152     -0.022660
 -----------------------------------------------------------------------------------
    total drift:                                1.050974      0.404110      0.069162


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.53193752 eV

  energy  without entropy=    -1001.53193752  energy(sigma->0) =    -1001.53193752
 
 d Force =-0.7962540E-02[-0.240E-01, 0.808E-02]  d Energy =-0.7906363E-02-0.562E-04
 d Force =-0.2322738E+01[-0.245E+01,-0.219E+01]  d Ewald  =-0.1838851E+01-0.484E+00


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


    POTLOK:  cpu time      2.3355: real time      2.3410


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


 stress matrix after NEB project (eV)
     -0.53197     -0.33141     -0.36088
     -0.32912      0.45621      0.40673
     -0.36313      0.40696      0.14562
  FORCES: max atom, RMS     0.545974    0.139861
  FORCE total and by dimension    1.460192    0.472034
  Stress total and by dimension    1.150487    0.531967
 Steepest descent step on ions:
 trial-energy change:    0.007906  1 .order    0.007991   -0.008164    0.024146
  (g-gl).g = 0.816E-02      g.g   = 0.816E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.809E-02   g(Stress)= 0.790E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.25567  (harmonic =   0.25268) maximal distance =0.00117271
 next E    = -1001.540889   (d E  =  -0.00105)


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


    WAVPRE:  cpu time      0.0191: real time      0.0194
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44304.84 KBytes
  max/ min on nodes  :       1695.67        957.27

    ORTHCH:  cpu time      0.1613: real time      0.1617
    POTLOK:  cpu time      2.2831: real time      2.2885
    EDDIAG:  cpu time      0.4744: real time      0.4755
     LOOP+:  cpu time    246.9736: real time    247.5875


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




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


    TRIAL :  cpu time      2.5508: real time      2.5569
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5582: real time      2.5643

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.2761678E-02  (-0.1482149E+00)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0700900 magnetization      -0.0563057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64692.93915057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90278191
  PAW double counting   =     84673.84161271   -92106.87500066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.44491200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53469914 eV

  energy without entropy =    -1001.53469914  energy(sigma->0) =    -1001.53469914


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




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


    TRIAL :  cpu time      3.1281: real time      3.1355
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1296: real time      3.1370

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.8189544E-02  (-0.8189541E-02)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0700900 magnetization      -0.0563057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64692.93915057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90278191
  PAW double counting   =     84673.84161271   -92106.87500066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.45310155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54288869 eV

  energy without entropy =    -1001.54288869  energy(sigma->0) =    -1001.54288869


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




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


    TRIAL :  cpu time      3.2354: real time      3.2431
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2364: real time      3.2444

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.4629326E-03  (-0.4629331E-03)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0700900 magnetization      -0.0563057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64692.93915057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90278191
  PAW double counting   =     84673.84161271   -92106.87500066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.45356448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54335162 eV

  energy without entropy =    -1001.54335162  energy(sigma->0) =    -1001.54335162


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




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


    TRIAL :  cpu time      3.2647: real time      3.2724
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2656: real time      3.2737

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.3519874E-04  (-0.3519891E-04)
 number of electron     770.9999924 magnetization      -1.0000000
 augmentation part      164.0700900 magnetization      -0.0563057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64692.93915057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90278191
  PAW double counting   =     84673.84161271   -92106.87500066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.45359968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54338682 eV

  energy without entropy =    -1001.54338682  energy(sigma->0) =    -1001.54338682


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




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


    TRIAL :  cpu time      3.1911: real time      3.1987
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      3.3349: real time      3.3431

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.6106988E-05  (-0.6107378E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0658978 magnetization      -0.0562787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64692.93915057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.90278191
  PAW double counting   =     84673.84161271   -92106.87500066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21664.45360578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54339292 eV

  energy without entropy =    -1001.54339292  energy(sigma->0) =    -1001.54339292


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




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


    POTLOK:  cpu time      0.4312: real time      0.4322
    SETDIJ:  cpu time      1.7835: real time      1.7877
    TRIAL :  cpu time      1.8201: real time      1.8247
    CORREC:  cpu time      3.1130: real time      3.1206
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.2903: real time      7.3086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5031302E-02  (-0.2982998E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0622865 magnetization      -0.0562796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64695.75609263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05112760
  PAW double counting   =     84671.48178168   -92104.32145265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.97369509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53836162 eV

  energy without entropy =    -1001.53836162  energy(sigma->0) =    -1001.53836162


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




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


    POTLOK:  cpu time      0.4293: real time      0.4303
    SETDIJ:  cpu time      1.8604: real time      1.8648
    TRIAL :  cpu time      1.8133: real time      1.8179
    CORREC:  cpu time      3.1707: real time      3.1784
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.4160: real time      7.4346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2941924E-03  (-0.1300642E-02)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0664497 magnetization      -0.0562891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.84469866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.01188551
  PAW double counting   =     84671.05214148   -92103.54369096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19426265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53865581 eV

  energy without entropy =    -1001.53865581  energy(sigma->0) =    -1001.53865581


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




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


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.8661: real time      1.8706
    TRIAL :  cpu time      1.7454: real time      1.7498
    CORREC:  cpu time      3.1557: real time      3.1634
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3449: real time      7.3634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300217E-02  (-0.2212561E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0641715 magnetization      -0.0562660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.43255353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97320536
  PAW double counting   =     84673.47850391   -92106.47688125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06219999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53995603 eV

  energy without entropy =    -1001.53995603  energy(sigma->0) =    -1001.53995603


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




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


    POTLOK:  cpu time      0.4464: real time      0.4474
    SETDIJ:  cpu time      1.8982: real time      1.9027
    TRIAL :  cpu time      1.7858: real time      1.7903
    CORREC:  cpu time      3.1522: real time      3.1600
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4260: real time      7.4444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2247240E-03  (-0.1480010E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0616431 magnetization      -0.0562389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.29804719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96384380
  PAW double counting   =     84673.64083580   -92106.56094565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.26583699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54018075 eV

  energy without entropy =    -1001.54018075  energy(sigma->0) =    -1001.54018075


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




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


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.8812: real time      1.8857
    TRIAL :  cpu time      1.7931: real time      1.7976
    CORREC:  cpu time      3.1371: real time      3.1448
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3972: real time      7.4154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548323E-03  (-0.1532355E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0598944 magnetization      -0.0562105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.28908678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96574141
  PAW double counting   =     84673.39162292   -92106.20623537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.38234723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54033559 eV

  energy without entropy =    -1001.54033559  energy(sigma->0) =    -1001.54033559


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




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


    POTLOK:  cpu time      0.4309: real time      0.4320
    SETDIJ:  cpu time      1.8605: real time      1.8649
    TRIAL :  cpu time      1.7716: real time      1.7760
    CORREC:  cpu time      3.1708: real time      3.1786
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3772: real time      7.3952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734958E-03  (-0.1037133E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0621606 magnetization      -0.0562052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34425835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97256184
  PAW double counting   =     84672.95008408   -92105.69127427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.40759185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54050908 eV

  energy without entropy =    -1001.54050908  energy(sigma->0) =    -1001.54050908


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




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


    POTLOK:  cpu time      0.4309: real time      0.4319
    SETDIJ:  cpu time      1.8559: real time      1.8603
    TRIAL :  cpu time      1.7433: real time      1.7477
    CORREC:  cpu time      3.1831: real time      3.1909
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.3661: real time      7.3843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138667E-03  (-0.1554979E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0697371 magnetization      -0.0562031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34536352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97580454
  PAW double counting   =     84672.39540322   -92105.19594265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.35049400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54062295 eV

  energy without entropy =    -1001.54062295  energy(sigma->0) =    -1001.54062295


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




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


    POTLOK:  cpu time      0.4337: real time      0.4347
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.8006: real time      1.8052
    CORREC:  cpu time      3.1745: real time      3.1823
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4152: real time      7.4338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577685E-03  (-0.1067514E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0688363 magnetization      -0.0561995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.36303175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98274284
  PAW double counting   =     84671.06890949   -92104.09415303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11521773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54078072 eV

  energy without entropy =    -1001.54078072  energy(sigma->0) =    -1001.54078072


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




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


    POTLOK:  cpu time      0.4333: real time      0.4344
    SETDIJ:  cpu time      1.8714: real time      1.8759
    TRIAL :  cpu time      1.7912: real time      1.7957
    CORREC:  cpu time      3.2245: real time      3.2324
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4635: real time      7.4817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9278576E-04  (-0.2504110E-04)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0680239 magnetization      -0.0562014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.37851315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98269847
  PAW double counting   =     84671.18717256   -92104.18046573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.13173512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54087350 eV

  energy without entropy =    -1001.54087350  energy(sigma->0) =    -1001.54087350


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




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


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.8659: real time      1.8703
    TRIAL :  cpu time      1.7917: real time      1.7963
    CORREC:  cpu time      3.2056: real time      3.2134
    CHARGE:  cpu time      0.1417: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4380: real time      7.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371553E-04  (-0.1315581E-04)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0673177 magnetization      -0.0562083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.36933618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98165258
  PAW double counting   =     84671.28906004   -92104.24739851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17483461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54088722 eV

  energy without entropy =    -1001.54088722  energy(sigma->0) =    -1001.54088722


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




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


    POTLOK:  cpu time      0.4308: real time      0.4318
    SETDIJ:  cpu time      1.8758: real time      1.8803
    TRIAL :  cpu time      1.7401: real time      1.7445
    CORREC:  cpu time      3.1681: real time      3.1759
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3578: real time      7.3759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2499306E-05  (-0.7368628E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671874 magnetization      -0.0562127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.36000607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98050332
  PAW double counting   =     84671.40769729   -92104.33670301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21235072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54088972 eV

  energy without entropy =    -1001.54088972  energy(sigma->0) =    -1001.54088972


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




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


    POTLOK:  cpu time      0.4369: real time      0.4379
    SETDIJ:  cpu time      1.8799: real time      1.8843
    TRIAL :  cpu time      1.7448: real time      1.7492
    CORREC:  cpu time      3.1938: real time      3.2017
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.4003: real time      7.4188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3221285E-05  (-0.4458130E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0670684 magnetization      -0.0562153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.36061285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98014045
  PAW double counting   =     84671.47176963   -92104.39800268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21415696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089294 eV

  energy without entropy =    -1001.54089294  energy(sigma->0) =    -1001.54089294


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




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


    POTLOK:  cpu time      0.4367: real time      0.4377
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      1.7483: real time      1.7527
    CORREC:  cpu time      3.2199: real time      3.2279
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4107: real time      7.4292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435110E-05  (-0.3215033E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0669915 magnetization      -0.0562171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35621394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97962936
  PAW double counting   =     84671.52092619   -92104.44306537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22214009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089438 eV

  energy without entropy =    -1001.54089438  energy(sigma->0) =    -1001.54089438


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




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


    POTLOK:  cpu time      0.4327: real time      0.4337
    SETDIJ:  cpu time      1.8814: real time      1.8859
    TRIAL :  cpu time      1.7204: real time      1.7247
    CORREC:  cpu time      3.1424: real time      3.1501
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3198: real time      7.3380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7920025E-06  (-0.2553481E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0669327 magnetization      -0.0562185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35425638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97926176
  PAW double counting   =     84671.56235442   -92104.48249654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22572789
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089517 eV

  energy without entropy =    -1001.54089517  energy(sigma->0) =    -1001.54089517


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




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


    POTLOK:  cpu time      0.4341: real time      0.4351
    SETDIJ:  cpu time      1.8736: real time      1.8781
    TRIAL :  cpu time      1.7195: real time      1.7238
    CORREC:  cpu time      3.1912: real time      3.1990
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3614: real time      7.3798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6331102E-06  (-0.2089605E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668892 magnetization      -0.0562191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35245529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97893671
  PAW double counting   =     84671.59701961   -92104.51559278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22877351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089580 eV

  energy without entropy =    -1001.54089580  energy(sigma->0) =    -1001.54089580


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




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


    POTLOK:  cpu time      0.4324: real time      0.4334
    SETDIJ:  cpu time      1.8769: real time      1.8813
    TRIAL :  cpu time      1.7440: real time      1.7483
    CORREC:  cpu time      3.2025: real time      3.2103
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.4001: real time      7.4184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5337351E-06  (-0.1753870E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668561 magnetization      -0.0562196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35122151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97866599
  PAW double counting   =     84671.62654046   -92104.54405975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23079099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089633 eV

  energy without entropy =    -1001.54089633  energy(sigma->0) =    -1001.54089633


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




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


    POTLOK:  cpu time      0.4341: real time      0.4352
    SETDIJ:  cpu time      1.8534: real time      1.8578
    TRIAL :  cpu time      1.7311: real time      1.7355
    CORREC:  cpu time      3.2016: real time      3.2095
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3630: real time      7.3814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4867616E-06  (-0.1493034E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668305 magnetization      -0.0562199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35036534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97843533
  PAW double counting   =     84671.65206783   -92104.56883710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23216701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089682 eV

  energy without entropy =    -1001.54089682  energy(sigma->0) =    -1001.54089682


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




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


    POTLOK:  cpu time      0.4331: real time      0.4342
    SETDIJ:  cpu time      1.8798: real time      1.8842
    TRIAL :  cpu time      1.7182: real time      1.7226
    CORREC:  cpu time      3.1685: real time      3.1763
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3425: real time      7.3610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4479080E-06  (-0.1287371E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668103 magnetization      -0.0562200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34983764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97823808
  PAW double counting   =     84671.67441562   -92104.59064605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23303674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089727 eV

  energy without entropy =    -1001.54089727  energy(sigma->0) =    -1001.54089727


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




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


    POTLOK:  cpu time      0.4363: real time      0.4373
    SETDIJ:  cpu time      1.8765: real time      1.8810
    TRIAL :  cpu time      1.7182: real time      1.7226
    CORREC:  cpu time      3.1592: real time      3.1670
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3336: real time      7.3519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4201283E-06  (-0.1116807E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667941 magnetization      -0.0562201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34956967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97806776
  PAW double counting   =     84671.69418362   -92104.61001049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23353837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089769 eV

  energy without entropy =    -1001.54089769  energy(sigma->0) =    -1001.54089769


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




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


    POTLOK:  cpu time      0.4355: real time      0.4366
    SETDIJ:  cpu time      1.8473: real time      1.8516
    TRIAL :  cpu time      1.7382: real time      1.7428
    CORREC:  cpu time      3.1961: real time      3.2039
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3598: real time      7.3783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3898749E-06  (-0.9775592E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667809 magnetization      -0.0562202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34952836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97792073
  PAW double counting   =     84671.71174775   -92104.62725129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23375638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089808 eV

  energy without entropy =    -1001.54089808  energy(sigma->0) =    -1001.54089808


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




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


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.8492: real time      1.8536
    TRIAL :  cpu time      1.7312: real time      1.7355
    CORREC:  cpu time      3.1802: real time      3.1880
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3387: real time      7.3568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3616296E-06  (-0.8686644E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667707 magnetization      -0.0562202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34967303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97779308
  PAW double counting   =     84671.72747337   -92104.64271072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23375060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089844 eV

  energy without entropy =    -1001.54089844  energy(sigma->0) =    -1001.54089844


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




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


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.8860: real time      1.8905
    TRIAL :  cpu time      1.7340: real time      1.7383
    CORREC:  cpu time      3.1665: real time      3.1743
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3631: real time      7.3811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245368E-06  (-0.7877326E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667625 magnetization      -0.0562202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34995384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97768124
  PAW double counting   =     84671.74162665   -92104.65667852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23354376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089876 eV

  energy without entropy =    -1001.54089876  energy(sigma->0) =    -1001.54089876


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




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


    POTLOK:  cpu time      0.4337: real time      0.4348
    SETDIJ:  cpu time      1.8640: real time      1.8685
    TRIAL :  cpu time      1.7188: real time      1.7231
    CORREC:  cpu time      3.1932: real time      3.2010
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.3755: real time      7.3939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2856686E-06  (-0.7273646E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667556 magnetization      -0.0562201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35031028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97758153
  PAW double counting   =     84671.75449240   -92104.66940395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23322822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089905 eV

  energy without entropy =    -1001.54089905  energy(sigma->0) =    -1001.54089905


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




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


    POTLOK:  cpu time      0.4359: real time      0.4369
    SETDIJ:  cpu time      1.8767: real time      1.8812
    TRIAL :  cpu time      1.7577: real time      1.7622
    CORREC:  cpu time      3.1726: real time      3.1803
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3870: real time      7.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2545421E-06  (-0.6823147E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667496 magnetization      -0.0562198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35071419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97749148
  PAW double counting   =     84671.76639109   -92104.68119759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23283956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089930 eV

  energy without entropy =    -1001.54089930  energy(sigma->0) =    -1001.54089930


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




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


    POTLOK:  cpu time      0.4334: real time      0.4344
    SETDIJ:  cpu time      1.8817: real time      1.8862
    TRIAL :  cpu time      1.7340: real time      1.7384
    CORREC:  cpu time      3.1799: real time      3.1878
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3721: real time      7.3908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397137E-06  (-0.6422825E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667444 magnetization      -0.0562196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35112527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97740790
  PAW double counting   =     84671.77754284   -92104.69226756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23242692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089954 eV

  energy without entropy =    -1001.54089954  energy(sigma->0) =    -1001.54089954


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




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


    POTLOK:  cpu time      0.4342: real time      0.4353
    SETDIJ:  cpu time      1.8559: real time      1.8602
    TRIAL :  cpu time      1.7275: real time      1.7318
    CORREC:  cpu time      3.1617: real time      3.1695
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.3370: real time      7.3550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2276793E-06  (-0.6056848E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667397 magnetization      -0.0562193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35155489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97733073
  PAW double counting   =     84671.78804475   -92104.70271595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23197387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089977 eV

  energy without entropy =    -1001.54089977  energy(sigma->0) =    -1001.54089977


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




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


    POTLOK:  cpu time      0.4333: real time      0.4343
    SETDIJ:  cpu time      1.8728: real time      1.8772
    TRIAL :  cpu time      1.7338: real time      1.7382
    CORREC:  cpu time      3.1836: real time      3.1914
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3665: real time      7.3849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167944E-06  (-0.5734332E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667358 magnetization      -0.0562191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35193285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97725705
  PAW double counting   =     84671.79788357   -92104.71249723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23157999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089999 eV

  energy without entropy =    -1001.54089999  energy(sigma->0) =    -1001.54089999


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




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


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.9446: real time      1.9492
    TRIAL :  cpu time      1.8181: real time      1.8227
    CORREC:  cpu time      3.1667: real time      3.1744
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.5371: real time      7.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062880E-06  (-0.5449174E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667316 magnetization      -0.0562188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35234448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97718983
  PAW double counting   =     84671.80719760   -92104.72179753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23111508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090020 eV

  energy without entropy =    -1001.54090020  energy(sigma->0) =    -1001.54090020


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




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


    POTLOK:  cpu time      0.4343: real time      0.4353
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.7592: real time      1.7636
    CORREC:  cpu time      3.1618: real time      3.1695
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3592: real time      7.3772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1960871E-06  (-0.5197222E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667289 magnetization      -0.0562186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35260827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97712190
  PAW double counting   =     84671.81587125   -92104.73040912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23084561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090039 eV

  energy without entropy =    -1001.54090039  energy(sigma->0) =    -1001.54090039


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




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


    POTLOK:  cpu time      0.4334: real time      0.4345
    SETDIJ:  cpu time      1.8589: real time      1.8633
    TRIAL :  cpu time      1.7243: real time      1.7286
    CORREC:  cpu time      3.1531: real time      3.1609
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.3200: real time      7.3383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1847802E-06  (-0.4995568E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667244 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35304351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97706499
  PAW double counting   =     84671.82428090   -92104.73887849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23029393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090058 eV

  energy without entropy =    -1001.54090058  energy(sigma->0) =    -1001.54090058


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




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


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.8646: real time      1.8690
    TRIAL :  cpu time      1.7233: real time      1.7276
    CORREC:  cpu time      3.1981: real time      3.2060
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3642: real time      7.3823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758599E-06  (-0.4805706E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667242 magnetization      -0.0562182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35303136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97699534
  PAW double counting   =     84671.83187499   -92104.74633098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23037820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090075 eV

  energy without entropy =    -1001.54090075  energy(sigma->0) =    -1001.54090075


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




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


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.8791: real time      1.8836
    TRIAL :  cpu time      1.8015: real time      1.8061
    CORREC:  cpu time      3.1967: real time      3.2046
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4603: real time      7.4789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1665903E-06  (-0.4655369E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667164 magnetization      -0.0562181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35374088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97695678
  PAW double counting   =     84671.83987757   -92104.75460865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22935521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090092 eV

  energy without entropy =    -1001.54090092  energy(sigma->0) =    -1001.54090092


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




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


    POTLOK:  cpu time      0.4376: real time      0.4387
    SETDIJ:  cpu time      1.8869: real time      1.8914
    TRIAL :  cpu time      1.7349: real time      1.7392
    CORREC:  cpu time      3.2817: real time      3.2897
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4856: real time      7.5040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623121E-06  (-0.4473176E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667225 magnetization      -0.0562180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35292245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97686426
  PAW double counting   =     84671.84604966   -92104.76029377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23056825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090108 eV

  energy without entropy =    -1001.54090108  energy(sigma->0) =    -1001.54090108


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




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


    POTLOK:  cpu time      0.4344: real time      0.4354
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      1.7311: real time      1.7354
    CORREC:  cpu time      3.2100: real time      3.2179
    CHARGE:  cpu time      0.1603: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.4051: real time      7.4234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1515000E-06  (-0.4357993E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667067 magnetization      -0.0562180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35460082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97687003
  PAW double counting   =     84671.85448567   -92104.76962107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22800450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090123 eV

  energy without entropy =    -1001.54090123  energy(sigma->0) =    -1001.54090123


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4388
    SETDIJ:  cpu time      1.8900: real time      1.8945
    TRIAL :  cpu time      1.7440: real time      1.7484
    CORREC:  cpu time      3.1750: real time      3.1827
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.3896: real time      7.4080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540757E-06  (-0.4132039E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667216 magnetization      -0.0562180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35202880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97671896
  PAW double counting   =     84671.85834402   -92104.77218383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23172119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090139 eV

  energy without entropy =    -1001.54090139  energy(sigma->0) =    -1001.54090139


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4376
    SETDIJ:  cpu time      1.8561: real time      1.8605
    TRIAL :  cpu time      1.7777: real time      1.7822
    CORREC:  cpu time      3.2004: real time      3.2083
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4146: real time      7.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357112E-06  (-0.4056597E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667005 magnetization      -0.0562179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35517109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97678768
  PAW double counting   =     84671.86769542   -92104.78329734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22688566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090152 eV

  energy without entropy =    -1001.54090152  energy(sigma->0) =    -1001.54090152


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4351
    SETDIJ:  cpu time      1.8751: real time      1.8795
    TRIAL :  cpu time      1.7660: real time      1.7704
    CORREC:  cpu time      3.1917: real time      3.1994
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4100: real time      7.4282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1468143E-06  (-0.3841225E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667151 magnetization      -0.0562181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35140589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97659827
  PAW double counting   =     84671.86980948   -92104.78358563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23228737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090167 eV

  energy without entropy =    -1001.54090167  energy(sigma->0) =    -1001.54090167


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4367
    SETDIJ:  cpu time      1.8736: real time      1.8780
    TRIAL :  cpu time      1.7284: real time      1.7327
    CORREC:  cpu time      3.2686: real time      3.2766
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4490: real time      7.4677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1295994E-06  (-0.3772624E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667005 magnetization      -0.0562181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35435413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97666573
  PAW double counting   =     84671.87847936   -92104.79399256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22766967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090180 eV

  energy without entropy =    -1001.54090180  energy(sigma->0) =    -1001.54090180


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4440
    SETDIJ:  cpu time      1.8544: real time      1.8588
    TRIAL :  cpu time      1.7223: real time      1.7266
    CORREC:  cpu time      3.1775: real time      3.1852
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.3496: real time      7.3679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1417648E-06  (-0.3600817E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667064 magnetization      -0.0562182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35169345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97652287
  PAW double counting   =     84671.88130339   -92104.79563457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23136964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090194 eV

  energy without entropy =    -1001.54090194  energy(sigma->0) =    -1001.54090194


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4434
    SETDIJ:  cpu time      1.8973: real time      1.9018
    TRIAL :  cpu time      1.7895: real time      1.7940
    CORREC:  cpu time      3.2101: real time      3.2180
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4828: real time      7.5015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312583E-06  (-0.3522563E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667002 magnetization      -0.0562183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35289106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97652901
  PAW double counting   =     84671.88776016   -92104.80294670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22932295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090207 eV

  energy without entropy =    -1001.54090207  energy(sigma->0) =    -1001.54090207


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8760: real time      1.8804
    TRIAL :  cpu time      1.7459: real time      1.7505
    CORREC:  cpu time      3.2567: real time      3.2647
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.4679: real time      7.4867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379813E-06  (-0.3384141E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667012 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35176784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97644766
  PAW double counting   =     84671.89175326   -92104.80657339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23073137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090221 eV

  energy without entropy =    -1001.54090221  energy(sigma->0) =    -1001.54090221


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4354
    SETDIJ:  cpu time      1.9147: real time      1.9192
    TRIAL :  cpu time      1.7431: real time      1.7474
    CORREC:  cpu time      3.1515: real time      3.1592
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3867: real time      7.4051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1293083E-06  (-0.3315930E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666980 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35202574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97642204
  PAW double counting   =     84671.89679750   -92104.81195991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23010570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090234 eV

  energy without entropy =    -1001.54090234  energy(sigma->0) =    -1001.54090234


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4352
    SETDIJ:  cpu time      1.8830: real time      1.8875
    TRIAL :  cpu time      1.7445: real time      1.7489
    CORREC:  cpu time      3.1532: real time      3.1609
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.3748: real time      7.3931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337758E-06  (-0.3194994E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666981 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35146084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97636457
  PAW double counting   =     84671.90097300   -92104.81603216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23071651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090247 eV

  energy without entropy =    -1001.54090247  energy(sigma->0) =    -1001.54090247


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4379
    SETDIJ:  cpu time      1.8659: real time      1.8703
    TRIAL :  cpu time      1.7267: real time      1.7311
    CORREC:  cpu time      3.1600: real time      3.1680
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3336: real time      7.3518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253211E-06  (-0.3139937E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666956 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35156065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97633522
  PAW double counting   =     84671.90551346   -92104.82079553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23036455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090260 eV

  energy without entropy =    -1001.54090260  energy(sigma->0) =    -1001.54090260


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.8903: real time      1.8948
    TRIAL :  cpu time      1.7404: real time      1.7449
    CORREC:  cpu time      3.2010: real time      3.2088
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.4138: real time      7.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290318E-06  (-0.3052129E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666961 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35114558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97628603
  PAW double counting   =     84671.90947851   -92104.82469999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23079117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090273 eV

  energy without entropy =    -1001.54090273  energy(sigma->0) =    -1001.54090273


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.8670: real time      1.8714
    TRIAL :  cpu time      1.7155: real time      1.7198
    CORREC:  cpu time      3.1616: real time      3.1694
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.3699: real time      7.3882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231529E-06  (-0.3021993E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666935 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35129470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97626028
  PAW double counting   =     84671.91380636   -92104.82925300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23039125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090285 eV

  energy without entropy =    -1001.54090285  energy(sigma->0) =    -1001.54090285


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4473
    SETDIJ:  cpu time      1.8812: real time      1.8857
    TRIAL :  cpu time      1.8087: real time      1.8133
    CORREC:  cpu time      3.1481: real time      3.1558
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4275: real time      7.4463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263106E-06  (-0.2979809E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666950 magnetization      -0.0562185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35084964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97621242
  PAW double counting   =     84671.91744302   -92104.83279808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23088017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090298 eV

  energy without entropy =    -1001.54090298  energy(sigma->0) =    -1001.54090298


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4440
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.7207: real time      1.7250
    CORREC:  cpu time      3.1863: real time      3.1941
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.3566: real time      7.3747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239532E-06  (-0.2966766E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666918 magnetization      -0.0562185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35112738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97619342
  PAW double counting   =     84671.92170737   -92104.83735734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23028864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090310 eV

  energy without entropy =    -1001.54090310  energy(sigma->0) =    -1001.54090310


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8792: real time      1.8836
    TRIAL :  cpu time      1.8192: real time      1.8237
    CORREC:  cpu time      3.2031: real time      3.2109
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5155: real time      7.5341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286244E-06  (-0.2914278E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666947 magnetization      -0.0562185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35048876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97614030
  PAW double counting   =     84671.92495137   -92104.84042067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23105493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090323 eV

  energy without entropy =    -1001.54090323  energy(sigma->0) =    -1001.54090323


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8798: real time      1.8843
    TRIAL :  cpu time      1.8634: real time      1.8680
    CORREC:  cpu time      3.1761: real time      3.1838
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.5204: real time      7.5389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263543E-06  (-0.2886109E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666904 magnetization      -0.0562186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35096369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97613103
  PAW double counting   =     84671.92922872   -92104.84512168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23014720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090336 eV

  energy without entropy =    -1001.54090336  energy(sigma->0) =    -1001.54090336


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      1.8693: real time      1.8737
    TRIAL :  cpu time      1.7991: real time      1.8036
    CORREC:  cpu time      3.1593: real time      3.1671
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.4368: real time      7.4550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1324370E-06  (-0.2830436E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666947 magnetization      -0.0562187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35003734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97606925
  PAW double counting   =     84671.93197143   -92104.84756169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23131461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090349 eV

  energy without entropy =    -1001.54090349  energy(sigma->0) =    -1001.54090349


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4368: real time      0.4378
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.7189: real time      1.7232
    CORREC:  cpu time      3.1981: real time      3.2060
    CHARGE:  cpu time      0.1779: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      7.4009: real time      7.4195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1318549E-06  (-0.2815147E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666901 magnetization      -0.0562189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35066702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97606805
  PAW double counting   =     84671.93622204   -92104.85235345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23014270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090362 eV

  energy without entropy =    -1001.54090362  energy(sigma->0) =    -1001.54090362


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4557
    SETDIJ:  cpu time      1.9018: real time      1.9063
    TRIAL :  cpu time      1.7211: real time      1.7255
    CORREC:  cpu time      3.1777: real time      3.1855
    CHARGE:  cpu time      0.1764: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      7.4328: real time      7.4512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415028E-06  (-0.2749925E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666947 magnetization      -0.0562192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34957801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97600206
  PAW double counting   =     84671.93863497   -92104.85441795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23151429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090376 eV

  energy without entropy =    -1001.54090376  energy(sigma->0) =    -1001.54090376


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.9075: real time      1.9120
    TRIAL :  cpu time      1.7210: real time      1.7253
    CORREC:  cpu time      3.1489: real time      3.1566
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3885: real time      7.4071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385488E-06  (-0.2736080E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666913 magnetization      -0.0562195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.35014602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97600037
  PAW double counting   =     84671.94265309   -92104.85898075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23040006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090390 eV

  energy without entropy =    -1001.54090390  energy(sigma->0) =    -1001.54090390


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.8982: real time      1.9027
    TRIAL :  cpu time      1.7388: real time      1.7432
    CORREC:  cpu time      3.1636: real time      3.1713
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3796: real time      7.3979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1466979E-06  (-0.2690502E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666951 magnetization      -0.0562199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34917008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97594039
  PAW double counting   =     84671.94501974   -92104.86108916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23157440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090405 eV

  energy without entropy =    -1001.54090405  energy(sigma->0) =    -1001.54090405


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.8745: real time      1.8790
    TRIAL :  cpu time      1.7300: real time      1.7344
    CORREC:  cpu time      3.3329: real time      3.3412
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.5190: real time      7.5374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450098E-06  (-0.2682100E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666934 magnetization      -0.0562202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34949770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97593109
  PAW double counting   =     84671.94864261   -92104.86515472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23079493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090419 eV

  energy without entropy =    -1001.54090419  energy(sigma->0) =    -1001.54090419


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5014: real time      0.5026
    SETDIJ:  cpu time      1.8797: real time      1.8841
    TRIAL :  cpu time      1.7266: real time      1.7309
    CORREC:  cpu time      3.2048: real time      3.2129
    CHARGE:  cpu time      0.1802: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      7.4939: real time      7.5125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1520239E-06  (-0.2640971E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666964 magnetization      -0.0562206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34875374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97588111
  PAW double counting   =     84671.95111302   -92104.86750543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23160877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090434 eV

  energy without entropy =    -1001.54090434  energy(sigma->0) =    -1001.54090434


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5006: real time      0.5018
    SETDIJ:  cpu time      1.9208: real time      1.9253
    TRIAL :  cpu time      1.7206: real time      1.7250
    CORREC:  cpu time      3.1863: real time      3.1942
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4715: real time      7.4901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495937E-06  (-0.2633644E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666958 magnetization      -0.0562210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34889319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97586568
  PAW double counting   =     84671.95438627   -92104.87112839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23110433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090449 eV

  energy without entropy =    -1001.54090449  energy(sigma->0) =    -1001.54090449


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4380
    SETDIJ:  cpu time      1.9168: real time      1.9213
    TRIAL :  cpu time      1.7655: real time      1.7699
    CORREC:  cpu time      3.1653: real time      3.1731
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4284: real time      7.4468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553271E-06  (-0.2602109E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666986 magnetization      -0.0562213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34830699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97582255
  PAW double counting   =     84671.95687842   -92104.87358554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23168255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090465 eV

  energy without entropy =    -1001.54090465  energy(sigma->0) =    -1001.54090465


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4376
    SETDIJ:  cpu time      1.8703: real time      1.8747
    TRIAL :  cpu time      1.7303: real time      1.7346
    CORREC:  cpu time      3.2037: real time      3.2116
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3843: real time      7.4025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535955E-06  (-0.2601438E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0666983 magnetization      -0.0562217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34838112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97580554
  PAW double counting   =     84671.95994403   -92104.87696351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23127920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090480 eV

  energy without entropy =    -1001.54090480  energy(sigma->0) =    -1001.54090480


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.9033: real time      1.9078
    TRIAL :  cpu time      1.7261: real time      1.7304
    CORREC:  cpu time      3.1800: real time      3.1878
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.4180: real time      7.4362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596636E-06  (-0.2573833E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667013 magnetization      -0.0562220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34784820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97576518
  PAW double counting   =     84671.96237022   -92104.87938080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23178083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090496 eV

  energy without entropy =    -1001.54090496  energy(sigma->0) =    -1001.54090496


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.8763: real time      1.8808
    TRIAL :  cpu time      1.7297: real time      1.7340
    CORREC:  cpu time      3.1706: real time      3.1784
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3687: real time      7.3901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584558E-06  (-0.2567768E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667010 magnetization      -0.0562223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34793986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97574942
  PAW double counting   =     84671.96535707   -92104.88268948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23135173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090512 eV

  energy without entropy =    -1001.54090512  energy(sigma->0) =    -1001.54090512


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4379
    SETDIJ:  cpu time      1.8749: real time      1.8793
    TRIAL :  cpu time      1.7707: real time      1.7752
    CORREC:  cpu time      3.1575: real time      3.1652
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3834: real time      7.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1634180E-06  (-0.2538749E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667045 magnetization      -0.0562226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34738266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97570894
  PAW double counting   =     84671.96763016   -92104.88494027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23189091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090528 eV

  energy without entropy =    -1001.54090528  energy(sigma->0) =    -1001.54090528


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4383
    SETDIJ:  cpu time      1.8609: real time      1.8653
    TRIAL :  cpu time      1.8046: real time      1.8091
    CORREC:  cpu time      3.1443: real time      3.1520
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3904: real time      7.4088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623121E-06  (-0.2536226E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667039 magnetization      -0.0562229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34753641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97569632
  PAW double counting   =     84671.97057151   -92104.88823867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23136766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090545 eV

  energy without entropy =    -1001.54090545  energy(sigma->0) =    -1001.54090545


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4413
    SETDIJ:  cpu time      1.8461: real time      1.8505
    TRIAL :  cpu time      1.7263: real time      1.7307
    CORREC:  cpu time      3.1596: real time      3.1674
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3160: real time      7.3340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674343E-06  (-0.2511971E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667079 magnetization      -0.0562231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34691082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97565426
  PAW double counting   =     84671.97264757   -92104.89026046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23200562
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090561 eV

  energy without entropy =    -1001.54090561  energy(sigma->0) =    -1001.54090561


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4384
    SETDIJ:  cpu time      1.8886: real time      1.8931
    TRIAL :  cpu time      1.7214: real time      1.7257
    CORREC:  cpu time      3.1993: real time      3.2071
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3899: real time      7.4081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1665903E-06  (-0.2511577E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667072 magnetization      -0.0562233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34712694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97564508
  PAW double counting   =     84671.97553172   -92104.89354208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23138302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090578 eV

  energy without entropy =    -1001.54090578  energy(sigma->0) =    -1001.54090578


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.8635: real time      1.8679
    TRIAL :  cpu time      1.7625: real time      1.7669
    CORREC:  cpu time      3.2142: real time      3.2221
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.4341: real time      7.4524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717999E-06  (-0.2516197E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667115 magnetization      -0.0562235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34644594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97560208
  PAW double counting   =     84671.97740839   -92104.89534531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23209465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090595 eV

  energy without entropy =    -1001.54090595  energy(sigma->0) =    -1001.54090595


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.8634: real time      1.8678
    TRIAL :  cpu time      1.7623: real time      1.7667
    CORREC:  cpu time      3.1508: real time      3.1585
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.3553: real time      7.3733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1755252E-06  (-0.2529307E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667109 magnetization      -0.0562236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34667134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97559446
  PAW double counting   =     84671.98019103   -92104.89854428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23144546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090613 eV

  energy without entropy =    -1001.54090613  energy(sigma->0) =    -1001.54090613


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4388
    SETDIJ:  cpu time      1.8579: real time      1.8623
    TRIAL :  cpu time      1.7365: real time      1.7409
    CORREC:  cpu time      3.1979: real time      3.2057
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3741: real time      7.3923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1827138E-06  (-0.2523516E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667152 magnetization      -0.0562238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34597579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97555195
  PAW double counting   =     84671.98197500   -92104.90026282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23216412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090631 eV

  energy without entropy =    -1001.54090631  energy(sigma->0) =    -1001.54090631


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4400
    SETDIJ:  cpu time      1.9182: real time      1.9227
    TRIAL :  cpu time      1.7321: real time      1.7364
    CORREC:  cpu time      3.1542: real time      3.1619
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3865: real time      7.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857115E-06  (-0.2522463E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667149 magnetization      -0.0562238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34616403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97554393
  PAW double counting   =     84671.98465652   -92104.90335664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23155574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090650 eV

  energy without entropy =    -1001.54090650  energy(sigma->0) =    -1001.54090650


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4384
    SETDIJ:  cpu time      1.8706: real time      1.8750
    TRIAL :  cpu time      1.7980: real time      1.8025
    CORREC:  cpu time      3.1574: real time      3.1651
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.4064: real time      7.4246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908193E-06  (-0.2504084E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667189 magnetization      -0.0562239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34549773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97550356
  PAW double counting   =     84671.98640998   -92104.90506885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23222312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090669 eV

  energy without entropy =    -1001.54090669  energy(sigma->0) =    -1001.54090669


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4401
    SETDIJ:  cpu time      1.8821: real time      1.8866
    TRIAL :  cpu time      1.7490: real time      1.7534
    CORREC:  cpu time      3.2088: real time      3.2167
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.4219: real time      7.4404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910812E-06  (-0.2432099E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667188 magnetization      -0.0562237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34563572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97549485
  PAW double counting   =     84671.98895039   -92104.90799763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23168824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090688 eV

  energy without entropy =    -1001.54090688  energy(sigma->0) =    -1001.54090688


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4383
    SETDIJ:  cpu time      1.8781: real time      1.8826
    TRIAL :  cpu time      1.7659: real time      1.7704
    CORREC:  cpu time      3.1789: real time      3.1867
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4035: real time      7.4221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790031E-06  (-0.2359509E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667218 magnetization      -0.0562236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34506913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97546008
  PAW double counting   =     84671.99063552   -92104.90967288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23223010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090706 eV

  energy without entropy =    -1001.54090706  energy(sigma->0) =    -1001.54090706


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.9353: real time      1.9399
    TRIAL :  cpu time      1.7264: real time      1.7307
    CORREC:  cpu time      3.1972: real time      3.2049
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.4430: real time      7.4614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611479E-06  (-0.2431698E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667224 magnetization      -0.0562234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34512381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97545139
  PAW double counting   =     84671.99267796   -92104.91200385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23187837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090722 eV

  energy without entropy =    -1001.54090722  energy(sigma->0) =    -1001.54090722


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.8748: real time      1.8792
    TRIAL :  cpu time      1.8150: real time      1.8196
    CORREC:  cpu time      3.1802: real time      3.1880
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4518: real time      7.4699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649314E-06  (-0.2583397E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667246 magnetization      -0.0562233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34479047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97542817
  PAW double counting   =     84671.99431835   -92104.91370591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23212700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090738 eV

  energy without entropy =    -1001.54090738  energy(sigma->0) =    -1001.54090738


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      1.7802: real time      1.7848
    CORREC:  cpu time      3.2441: real time      3.2521
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.5080: real time      7.5268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1826556E-06  (-0.2638886E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667257 magnetization      -0.0562230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34473126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97541587
  PAW double counting   =     84671.99630091   -92104.91590328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23195927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090757 eV

  energy without entropy =    -1001.54090757  energy(sigma->0) =    -1001.54090757


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8995: real time      1.9041
    TRIAL :  cpu time      1.7437: real time      1.7482
    CORREC:  cpu time      3.2026: real time      3.2108
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.4421: real time      7.4607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954904E-06  (-0.2690396E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667280 magnetization      -0.0562228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34447095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97539503
  PAW double counting   =     84671.99829280   -92104.91800205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23209206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090776 eV

  energy without entropy =    -1001.54090776  energy(sigma->0) =    -1001.54090776


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.9430: real time      1.9476
    TRIAL :  cpu time      1.7357: real time      1.7401
    CORREC:  cpu time      3.1691: real time      3.1769
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4353: real time      7.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2100860E-06  (-0.2616650E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667288 magnetization      -0.0562226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34442374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97538272
  PAW double counting   =     84672.00057130   -92104.92050919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23189853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090797 eV

  energy without entropy =    -1001.54090797  energy(sigma->0) =    -1001.54090797


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.8825: real time      1.8870
    TRIAL :  cpu time      1.8288: real time      1.8334
    CORREC:  cpu time      3.1735: real time      3.1813
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4707: real time      7.4893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2029847E-06  (-0.2506592E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667313 magnetization      -0.0562224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34413640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97536119
  PAW double counting   =     84672.00264577   -92104.92266589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23208230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090817 eV

  energy without entropy =    -1001.54090817  energy(sigma->0) =    -1001.54090817


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.8732: real time      1.8776
    TRIAL :  cpu time      1.7710: real time      1.7755
    CORREC:  cpu time      3.2175: real time      3.2255
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.4434: real time      7.4618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907174E-06  (-0.2437651E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667315 magnetization      -0.0562224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34418955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97535444
  PAW double counting   =     84672.00484646   -92104.92511681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23177236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090836 eV

  energy without entropy =    -1001.54090836  energy(sigma->0) =    -1001.54090836


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.8703: real time      1.8748
    TRIAL :  cpu time      1.7755: real time      1.7800
    CORREC:  cpu time      3.2013: real time      3.2092
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4290: real time      7.4473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810840E-06  (-0.2526153E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667344 magnetization      -0.0562223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34386109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97533369
  PAW double counting   =     84672.00649842   -92104.92678345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23206558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090855 eV

  energy without entropy =    -1001.54090855  energy(sigma->0) =    -1001.54090855


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.9185: real time      1.9231
    TRIAL :  cpu time      1.8449: real time      1.8496
    CORREC:  cpu time      3.1819: real time      3.1898
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.5275: real time      7.5463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2011657E-06  (-0.2578889E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667343 magnetization      -0.0562224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34398949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97533095
  PAW double counting   =     84672.00867297   -92104.92923409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23165856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090875 eV

  energy without entropy =    -1001.54090875  energy(sigma->0) =    -1001.54090875


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4390
    SETDIJ:  cpu time      1.8850: real time      1.8895
    TRIAL :  cpu time      1.8432: real time      1.8478
    CORREC:  cpu time      3.2011: real time      3.2092
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5108: real time      7.5298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169108E-06  (-0.2695440E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667388 magnetization      -0.0562225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34353689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97530549
  PAW double counting   =     84672.01040104   -92104.93093562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23211245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090896 eV

  energy without entropy =    -1001.54090896  energy(sigma->0) =    -1001.54090896


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4390
    SETDIJ:  cpu time      1.9050: real time      1.9095
    TRIAL :  cpu time      1.7817: real time      1.7861
    CORREC:  cpu time      3.1859: real time      3.1938
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4539: real time      7.4722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2468732E-06  (-0.2738895E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667374 magnetization      -0.0562226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34384583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97530948
  PAW double counting   =     84672.01309420   -92104.93404483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23139170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090921 eV

  energy without entropy =    -1001.54090921  energy(sigma->0) =    -1001.54090921


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4377
    SETDIJ:  cpu time      1.8909: real time      1.8954
    TRIAL :  cpu time      1.7672: real time      1.7717
    CORREC:  cpu time      3.1813: real time      3.1892
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4199: real time      7.4384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2646120E-06  (-0.2787756E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667455 magnetization      -0.0562228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34297411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97526775
  PAW double counting   =     84672.01474791   -92104.93550854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23241194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090948 eV

  energy without entropy =    -1001.54090948  energy(sigma->0) =    -1001.54090948


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4470
    SETDIJ:  cpu time      1.9005: real time      1.9051
    TRIAL :  cpu time      1.7795: real time      1.7840
    CORREC:  cpu time      3.1597: real time      3.1675
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4291: real time      7.4476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2843590E-06  (-0.2567230E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667410 magnetization      -0.0562229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34382430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97529297
  PAW double counting   =     84672.01823498   -92104.93974756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23083531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54090976 eV

  energy without entropy =    -1001.54090976  energy(sigma->0) =    -1001.54090976


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4387
    SETDIJ:  cpu time      1.8899: real time      1.8944
    TRIAL :  cpu time      1.7849: real time      1.7895
    CORREC:  cpu time      3.1874: real time      3.1952
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4431: real time      7.4617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2435845E-06  (-0.2443535E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667489 magnetization      -0.0562231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34233562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97522882
  PAW double counting   =     84672.01910020   -92104.94009886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23277401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091000 eV

  energy without entropy =    -1001.54091000  energy(sigma->0) =    -1001.54091000


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.8538: real time      1.8581
    TRIAL :  cpu time      1.8134: real time      1.8180
    CORREC:  cpu time      3.1862: real time      3.1940
    CHARGE:  cpu time      0.1719: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      7.4654: real time      7.4836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2138258E-06  (-0.5666986E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667595 magnetization      -0.0562234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34327302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97526053
  PAW double counting   =     84672.02194007   -92104.94366484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23114242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091022 eV

  energy without entropy =    -1001.54091022  energy(sigma->0) =    -1001.54091022


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.8856: real time      1.8900
    TRIAL :  cpu time      1.7482: real time      1.7526
    CORREC:  cpu time      3.1426: real time      3.1503
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.3621: real time      7.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6607152E-06  (-0.2511256E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667523 magnetization      -0.0562234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34355796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97525694
  PAW double counting   =     84672.02815446   -92104.95074564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22998814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091088 eV

  energy without entropy =    -1001.54091088  energy(sigma->0) =    -1001.54091088


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.9120: real time      1.9166
    TRIAL :  cpu time      1.8086: real time      1.8132
    CORREC:  cpu time      3.1556: real time      3.1634
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4566: real time      7.4749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2316374E-06  (-0.4789259E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667537 magnetization      -0.0562235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34156846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97517513
  PAW double counting   =     84672.02807318   -92104.94985917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23270125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091111 eV

  energy without entropy =    -1001.54091111  energy(sigma->0) =    -1001.54091111


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4369
    SETDIJ:  cpu time      1.8678: real time      1.8722
    TRIAL :  cpu time      1.7605: real time      1.7650
    CORREC:  cpu time      3.1702: real time      3.1779
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3770: real time      7.3957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5623733E-06  (-0.2802081E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667701 magnetization      -0.0562237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34007963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97510635
  PAW double counting   =     84672.03165178   -92104.95332561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23423403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091167 eV

  energy without entropy =    -1001.54091167  energy(sigma->0) =    -1001.54091167


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4403
    SETDIJ:  cpu time      1.8605: real time      1.8649
    TRIAL :  cpu time      1.7552: real time      1.7596
    CORREC:  cpu time      3.2752: real time      3.2832
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.4729: real time      7.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791057E-06  (-0.4442624E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667841 magnetization      -0.0562239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34237024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97519120
  PAW double counting   =     84672.03586092   -92104.95903590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23052739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091195 eV

  energy without entropy =    -1001.54091195  energy(sigma->0) =    -1001.54091195


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4409: real time      0.4420
    SETDIJ:  cpu time      1.8878: real time      1.8923
    TRIAL :  cpu time      1.8210: real time      1.8255
    CORREC:  cpu time      3.1699: real time      3.1777
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.4644: real time      7.4829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5376642E-06  (-0.2715354E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667731 magnetization      -0.0562239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34313350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97520973
  PAW double counting   =     84672.04130772   -92104.96557712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22868879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091249 eV

  energy without entropy =    -1001.54091249  energy(sigma->0) =    -1001.54091249


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.8606: real time      1.8654
    CORREC:  cpu time      3.1766: real time      3.1844
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4856: real time      7.5044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748420E-06  (-0.2756438E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667845 magnetization      -0.0562241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34020843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97509249
  PAW double counting   =     84672.04027430   -92104.96330181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23273878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091276 eV

  energy without entropy =    -1001.54091276  energy(sigma->0) =    -1001.54091276


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4397
    SETDIJ:  cpu time      1.8604: real time      1.8648
    TRIAL :  cpu time      1.7742: real time      1.7787
    CORREC:  cpu time      3.1764: real time      3.1842
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3929: real time      7.4112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3360183E-06  (-0.2561218E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667839 magnetization      -0.0562240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34110740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97512451
  PAW double counting   =     84672.04358082   -92104.96751190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23096859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091310 eV

  energy without entropy =    -1001.54091310  energy(sigma->0) =    -1001.54091310


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4419
    SETDIJ:  cpu time      1.8569: real time      1.8613
    TRIAL :  cpu time      1.7569: real time      1.7613
    CORREC:  cpu time      3.1793: real time      3.1871
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3776: real time      7.3957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2982561E-06  (-0.2362438E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667910 magnetization      -0.0562241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33991673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97507204
  PAW double counting   =     84672.04458117   -92104.96825703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23236232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091340 eV

  energy without entropy =    -1001.54091340  energy(sigma->0) =    -1001.54091340


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4406
    SETDIJ:  cpu time      1.8906: real time      1.8951
    TRIAL :  cpu time      1.8438: real time      1.8483
    CORREC:  cpu time      3.1925: real time      3.2002
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.5101: real time      7.5288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2500310E-06  (-0.2201825E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0667926 magnetization      -0.0562240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.34021607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97508318
  PAW double counting   =     84672.04673232   -92104.97092114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23156141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091365 eV

  energy without entropy =    -1001.54091365  energy(sigma->0) =    -1001.54091365


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




--------------------------------------- Iteration      3( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4392
    SETDIJ:  cpu time      1.8825: real time      1.8870
    TRIAL :  cpu time      1.8385: real time      1.8431
    CORREC:  cpu time      3.1824: real time      3.1902
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4853: real time      7.5038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2131710E-06  (-0.4525631E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668007 magnetization      -0.0562238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33976116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97506173
  PAW double counting   =     84672.04757784   -92104.97178008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23198167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091386 eV

  energy without entropy =    -1001.54091386  energy(sigma->0) =    -1001.54091386


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




--------------------------------------- Iteration      3( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4399: real time      0.4409
    SETDIJ:  cpu time      1.8710: real time      1.8755
    TRIAL :  cpu time      1.7488: real time      1.7532
    CORREC:  cpu time      3.1865: real time      3.1944
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3904: real time      7.4084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5435140E-06  (-0.2553923E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668057 magnetization      -0.0562238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33896218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97502349
  PAW double counting   =     84672.05084415   -92104.97540063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23238870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091440 eV

  energy without entropy =    -1001.54091440  energy(sigma->0) =    -1001.54091440


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




--------------------------------------- Iteration      3( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4412: real time      0.4423
    SETDIJ:  cpu time      1.8595: real time      1.8640
    TRIAL :  cpu time      1.7693: real time      1.7740
    CORREC:  cpu time      3.1959: real time      3.2038
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.4146: real time      7.4331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2441520E-06  (-0.3240576E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668144 magnetization      -0.0562235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33912291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97503041
  PAW double counting   =     84672.05221678   -92104.97712012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23188827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091465 eV

  energy without entropy =    -1001.54091465  energy(sigma->0) =    -1001.54091465


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




--------------------------------------- Iteration      3( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8664: real time      1.8709
    TRIAL :  cpu time      1.7813: real time      1.7859
    CORREC:  cpu time      3.1624: real time      3.1702
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3973: real time      7.4160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3790774E-06  (-0.2948663E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668152 magnetization      -0.0562233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33887328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97501818
  PAW double counting   =     84672.05472892   -92104.98011557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23164275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091503 eV

  energy without entropy =    -1001.54091503  energy(sigma->0) =    -1001.54091503


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




--------------------------------------- Iteration      3( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4475
    SETDIJ:  cpu time      1.8632: real time      1.8676
    TRIAL :  cpu time      1.8077: real time      1.8122
    CORREC:  cpu time      3.1993: real time      3.2072
    CHARGE:  cpu time      0.1850: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      7.5030: real time      7.5214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3058376E-06  (-0.3737057E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668248 magnetization      -0.0562229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33812937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97498404
  PAW double counting   =     84672.05523921   -92104.98052345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23245523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091533 eV

  energy without entropy =    -1001.54091533  energy(sigma->0) =    -1001.54091533


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




--------------------------------------- Iteration      3( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.8653: real time      1.8697
    TRIAL :  cpu time      1.7395: real time      1.7439
    CORREC:  cpu time      3.2397: real time      3.2476
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4327: real time      7.4512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4951871E-06  (-0.3483857E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668318 magnetization      -0.0562227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33764604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97496192
  PAW double counting   =     84672.05776170   -92104.98352970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23243318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091583 eV

  energy without entropy =    -1001.54091583  energy(sigma->0) =    -1001.54091583


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




--------------------------------------- Iteration      3( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4396
    SETDIJ:  cpu time      1.8823: real time      1.8868
    TRIAL :  cpu time      1.7437: real time      1.7480
    CORREC:  cpu time      3.1864: real time      3.1942
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.4099: real time      7.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3904424E-06  (-0.6300476E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668478 magnetization      -0.0562223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33761337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97495944
  PAW double counting   =     84672.05942256   -92104.98560376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23205056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091622 eV

  energy without entropy =    -1001.54091622  energy(sigma->0) =    -1001.54091622


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




--------------------------------------- Iteration      3( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.9060: real time      1.9105
    TRIAL :  cpu time      1.7690: real time      1.7735
    CORREC:  cpu time      3.1688: real time      3.1766
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.4284: real time      7.4470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9368523E-06  (-0.3060838E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668495 magnetization      -0.0562221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33654336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97491749
  PAW double counting   =     84672.06264928   -92104.98954535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23236468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091716 eV

  energy without entropy =    -1001.54091716  energy(sigma->0) =    -1001.54091716


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




--------------------------------------- Iteration      3( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4399: real time      0.4410
    SETDIJ:  cpu time      1.9076: real time      1.9121
    TRIAL :  cpu time      1.8209: real time      1.8255
    CORREC:  cpu time      3.2004: real time      3.2083
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5124: real time      7.5309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3070600E-06  (-0.5976430E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0668622 magnetization      -0.0562222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33623099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97489610
  PAW double counting   =     84672.06337359   -92104.99031891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23260671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091746 eV

  energy without entropy =    -1001.54091746  energy(sigma->0) =    -1001.54091746


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




--------------------------------------- Iteration      3( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4413
    SETDIJ:  cpu time      1.8896: real time      1.8940
    TRIAL :  cpu time      1.7235: real time      1.7279
    CORREC:  cpu time      3.2587: real time      3.2668
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4557: real time      7.4741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5727052E-06  (-0.1534284E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0669119 magnetization      -0.0562224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33553261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97486205
  PAW double counting   =     84672.06546538   -92104.99300401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23267832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091804 eV

  energy without entropy =    -1001.54091804  energy(sigma->0) =    -1001.54091804


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




--------------------------------------- Iteration      3( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4399: real time      0.4410
    SETDIJ:  cpu time      1.8811: real time      1.8858
    TRIAL :  cpu time      1.7390: real time      1.7434
    CORREC:  cpu time      3.1796: real time      3.1874
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.4156: real time      7.4341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1598077E-05  (-0.3687254E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0670216 magnetization      -0.0562201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.33299430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97477434
  PAW double counting   =     84672.07143381   -92105.00127957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23282338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54091963 eV

  energy without entropy =    -1001.54091963  energy(sigma->0) =    -1001.54091963


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




--------------------------------------- Iteration      3( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4430: real time      0.4440
    SETDIJ:  cpu time      1.8714: real time      1.8758
    TRIAL :  cpu time      1.7823: real time      1.7867
    CORREC:  cpu time      3.1879: real time      3.1957
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4285: real time      7.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183260E-05  (-0.4823495E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0670381 magnetization      -0.0562199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.32489810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97440272
  PAW double counting   =     84672.08832631   -92105.02284985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23587137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092082 eV

  energy without entropy =    -1001.54092082  energy(sigma->0) =    -1001.54092082


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




--------------------------------------- Iteration      3( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4414
    SETDIJ:  cpu time      1.9044: real time      1.9088
    TRIAL :  cpu time      1.8145: real time      1.8190
    CORREC:  cpu time      3.1717: real time      3.1794
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4742: real time      7.4928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2531306E-06  (-0.3924605E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0670518 magnetization      -0.0562198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.32424430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97436547
  PAW double counting   =     84672.08998489   -92105.02531484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23568176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092107 eV

  energy without entropy =    -1001.54092107  energy(sigma->0) =    -1001.54092107


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




--------------------------------------- Iteration      3( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4412
    SETDIJ:  cpu time      1.8832: real time      1.8876
    TRIAL :  cpu time      1.7358: real time      1.7402
    CORREC:  cpu time      3.2034: real time      3.2112
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4059: real time      7.4243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3780297E-06  (-0.4994264E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0670730 magnetization      -0.0562189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.32387304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97434140
  PAW double counting   =     84672.08957910   -92105.02556182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23537656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092145 eV

  energy without entropy =    -1001.54092145  energy(sigma->0) =    -1001.54092145


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




--------------------------------------- Iteration      3( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4406: real time      0.4416
    SETDIJ:  cpu time      1.8749: real time      1.8794
    TRIAL :  cpu time      1.7290: real time      1.7334
    CORREC:  cpu time      3.1636: real time      3.1715
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3516: real time      7.3698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4269677E-06  (-0.4301524E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671153 magnetization      -0.0562166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.32221566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97425842
  PAW double counting   =     84672.08521699   -92105.02186668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23628442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092188 eV

  energy without entropy =    -1001.54092188  energy(sigma->0) =    -1001.54092188


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




--------------------------------------- Iteration      3( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.9066: real time      1.9111
    TRIAL :  cpu time      1.7748: real time      1.7793
    CORREC:  cpu time      3.1980: real time      3.2059
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.4818: real time      7.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3220484E-06  (-0.1573256E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671257 magnetization      -0.0562167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31901513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97409298
  PAW double counting   =     84672.07599303   -92105.01397858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23798397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092220 eV

  energy without entropy =    -1001.54092220  energy(sigma->0) =    -1001.54092220


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




--------------------------------------- Iteration      3( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4429
    SETDIJ:  cpu time      1.8618: real time      1.8662
    TRIAL :  cpu time      1.7834: real time      1.7879
    CORREC:  cpu time      3.2425: real time      3.2505
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4732: real time      7.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547436E-05  (-0.4930347E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671255 magnetization      -0.0562164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31985324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97411781
  PAW double counting   =     84672.07579563   -92105.01450784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23644558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092374 eV

  energy without entropy =    -1001.54092374  energy(sigma->0) =    -1001.54092374


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




--------------------------------------- Iteration      3( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.8587: real time      1.8631
    TRIAL :  cpu time      1.7381: real time      1.7425
    CORREC:  cpu time     12.8102: real time     12.8416
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time     16.9893: real time     17.0313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4812027E-06  (-0.1273684E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671641 magnetization      -0.0562142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31853252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97406978
  PAW double counting   =     84672.07217806   -92105.01048299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23812603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092423 eV

  energy without entropy =    -1001.54092423  energy(sigma->0) =    -1001.54092423


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




--------------------------------------- Iteration      3( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4383
    SETDIJ:  cpu time      1.8700: real time      1.8744
    TRIAL :  cpu time      1.7355: real time      1.7398
    CORREC:  cpu time      3.1964: real time      3.2042
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3828: real time      7.4013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2368324E-05  (-0.3662814E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671607 magnetization      -0.0562149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31895715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97410913
  PAW double counting   =     84672.06097632   -92105.00101761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23600202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092186 eV

  energy without entropy =    -1001.54092186  energy(sigma->0) =    -1001.54092186


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




--------------------------------------- Iteration      3( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4527
    SETDIJ:  cpu time      1.9883: real time      1.9930
    TRIAL :  cpu time      1.7635: real time      1.7679
    CORREC:  cpu time      3.2465: real time      3.2547
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.6122: real time      7.6314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3665205E-05  (-0.5158037E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671553 magnetization      -0.0562149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31831977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97407903
  PAW double counting   =     84672.06018722   -92104.99986892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23697254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092552 eV

  energy without entropy =    -1001.54092552  energy(sigma->0) =    -1001.54092552


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




--------------------------------------- Iteration      3( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4401
    SETDIJ:  cpu time      1.8903: real time      1.8948
    TRIAL :  cpu time      1.8517: real time      1.8563
    CORREC:  cpu time      3.2203: real time      3.2282
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.5445: real time      7.5633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5419715E-06  (-0.3240406E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671672 magnetization      -0.0562147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31689398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97401040
  PAW double counting   =     84672.05833194   -92104.99734765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23899624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092606 eV

  energy without entropy =    -1001.54092606  energy(sigma->0) =    -1001.54092606


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




--------------------------------------- Iteration      3( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4414
    SETDIJ:  cpu time      1.8903: real time      1.8948
    TRIAL :  cpu time      1.7789: real time      1.7835
    CORREC:  cpu time      3.2138: real time      3.2217
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4668: real time      7.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2406596E-06  (-0.4323765E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671685 magnetization      -0.0562147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31750714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97403311
  PAW double counting   =     84672.05745078   -92104.99712167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23775084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092631 eV

  energy without entropy =    -1001.54092631  energy(sigma->0) =    -1001.54092631


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




--------------------------------------- Iteration      3( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8704: real time      1.8749
    TRIAL :  cpu time      1.7986: real time      1.8031
    CORREC:  cpu time      2.6976: real time      2.7040
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      6.9514: real time      6.9686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4658650E-06  ( 0.1102253E-05)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671726 magnetization      -0.0562146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31739445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97403581
  PAW double counting   =     84672.05615946   -92104.99583204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23786502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092677 eV

  energy without entropy =    -1001.54092677  energy(sigma->0) =    -1001.54092677


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




--------------------------------------- Iteration      3( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.9950: real time      1.9998
    TRIAL :  cpu time      1.7844: real time      1.7888
    CORREC:  cpu time      2.7094: real time      2.7159
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.0742: real time      7.0913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3107853E-06  ( 0.1659064E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671814 magnetization      -0.0562142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31721005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97403704
  PAW double counting   =     84672.05435003   -92104.99410263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23797094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092708 eV

  energy without entropy =    -1001.54092708  energy(sigma->0) =    -1001.54092708


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




--------------------------------------- Iteration      3( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8963: real time      1.9008
    TRIAL :  cpu time      1.7403: real time      1.7447
    CORREC:  cpu time      2.7277: real time      2.7341
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      6.9491: real time      6.9658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4363537E-06  ( 0.9052142E-07)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671967 magnetization      -0.0562141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31715771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97404501
  PAW double counting   =     84672.05182439   -92104.99188363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23772504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092752 eV

  energy without entropy =    -1001.54092752  energy(sigma->0) =    -1001.54092752


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




--------------------------------------- Iteration      3( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4398: real time      0.4409
    SETDIJ:  cpu time      1.9020: real time      1.9065
    TRIAL :  cpu time      1.7653: real time      1.7698
    CORREC:  cpu time      3.1971: real time      3.2050
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.4730: real time      7.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7697818E-06  (-0.1721466E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0671980 magnetization      -0.0562145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31698862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97405073
  PAW double counting   =     84672.04736976   -92104.98792586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23740377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092829 eV

  energy without entropy =    -1001.54092829  energy(sigma->0) =    -1001.54092829


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




--------------------------------------- Iteration      3( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.8797: real time      1.8841
    TRIAL :  cpu time      1.8135: real time      1.8180
    CORREC:  cpu time      3.1660: real time      3.1738
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4540: real time      7.4726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710141E-06  (-0.3456610E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672167 magnetization      -0.0562144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31659029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97403056
  PAW double counting   =     84672.04648236   -92104.98697832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23784224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092846 eV

  energy without entropy =    -1001.54092846  energy(sigma->0) =    -1001.54092846


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




--------------------------------------- Iteration      3( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4413
    SETDIJ:  cpu time      1.8974: real time      1.9019
    TRIAL :  cpu time      1.8032: real time      1.8077
    CORREC:  cpu time      3.1756: real time      3.1833
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4596: real time      7.4779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2996239E-07  (-0.4917998E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672175 magnetization      -0.0562145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31641584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97401090
  PAW double counting   =     84672.04362114   -92104.98492024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23719385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092843 eV

  energy without entropy =    -1001.54092843  energy(sigma->0) =    -1001.54092843


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




--------------------------------------- Iteration      3( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      1.8729: real time      1.8773
    TRIAL :  cpu time      1.7357: real time      1.7401
    CORREC:  cpu time      3.2082: real time      3.2160
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4016: real time      7.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5010806E-06  (-0.2082625E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672212 magnetization      -0.0562143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31604513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97400205
  PAW double counting   =     84672.04248043   -92104.98369359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23764215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092893 eV

  energy without entropy =    -1001.54092893  energy(sigma->0) =    -1001.54092893


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




--------------------------------------- Iteration      3( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      1.8791: real time      1.8836
    TRIAL :  cpu time      1.7411: real time      1.7455
    CORREC:  cpu time      3.2085: real time      3.2163
    CHARGE:  cpu time      0.1669: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.4379: real time      7.4565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2241140E-06  (-0.1432994E-06)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672264 magnetization      -0.0562141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31590751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97400327
  PAW double counting   =     84672.04131997   -92104.98266352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23765083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092915 eV

  energy without entropy =    -1001.54092915  energy(sigma->0) =    -1001.54092915


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




--------------------------------------- Iteration      3( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.8878: real time      1.8923
    TRIAL :  cpu time      1.8025: real time      1.8070
    CORREC:  cpu time      2.7327: real time      2.7392
    CHARGE:  cpu time      0.1763: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.0424: real time      7.0597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1715234E-06  ( 0.4199136E-07)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672299 magnetization      -0.0562143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31577991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97400363
  PAW double counting   =     84672.04000665   -92104.98155445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23757471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092933 eV

  energy without entropy =    -1001.54092933  energy(sigma->0) =    -1001.54092933


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




--------------------------------------- Iteration      3( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4469
    SETDIJ:  cpu time      1.8793: real time      1.8837
    TRIAL :  cpu time      1.7637: real time      1.7682
    CORREC:  cpu time      2.7516: real time      2.7581
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      6.9992: real time      7.0165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022418E-06  ( 0.9452415E-07)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672351 magnetization      -0.0562145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31556654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97399266
  PAW double counting   =     84672.03920004   -92104.98085830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23766675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092943 eV

  energy without entropy =    -1001.54092943  energy(sigma->0) =    -1001.54092943


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




--------------------------------------- Iteration      3( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      1.9004: real time      1.9049
    TRIAL :  cpu time      1.7362: real time      1.7406
    CORREC:  cpu time      3.1675: real time      3.1752
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.3939: real time      7.4123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1199514E-06  (-0.3818584E-07)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672386 magnetization      -0.0562145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31532680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97397821
  PAW double counting   =     84672.03825325   -92104.98010043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23770325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092955 eV

  energy without entropy =    -1001.54092955  energy(sigma->0) =    -1001.54092955


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




--------------------------------------- Iteration      3( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4465
    SETDIJ:  cpu time      1.8703: real time      1.8747
    TRIAL :  cpu time      1.7359: real time      1.7402
    CORREC:  cpu time      3.1929: real time      3.2007
    EDDIAG:  cpu time      0.4752: real time      0.4763
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.8609: real time      7.8803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3329478E-07  (-0.4015279E-07)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672400 magnetization      -0.0562146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.86780711
  Ewald energy   TEWEN  =     -5006.16467925
  -Hartree energ DENC   =    -64694.31513781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97396718
  PAW double counting   =     84672.03759816   -92104.97957109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23775547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54092958 eV

  energy without entropy =    -1001.54092958  energy(sigma->0) =    -1001.54092958


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


  average scaling for gradient   0.2895


 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 -88.1713       2 -54.4723       3 -51.8895       4 -54.7818       5 -55.1417
       6 -50.6807       7 -50.6390       8 -52.1154       9 -50.3810      10-103.7087
      11-105.4219      12-103.8825      13-104.8666      14-105.5323      15-103.9683
      16-105.1811      17-106.4681      18-105.5627      19-105.4088      20-105.5068
      21-105.5573      22-104.2123      23-105.5098      24 -85.2860      25 -85.4733
      26 -86.6531      27 -85.1865      28 -85.3457      29 -86.2073      30 -85.1209
      31 -83.7376      32 -85.8539      33 -85.4206      34 -84.4198      35 -85.4004
      36 -85.7200      37 -86.3934      38-126.1199      39-122.8473      40-125.5845
      41-126.3565      42-125.0305      43-125.5160      44-125.6162      45-125.0325
      46-122.4126      47-123.4817      48-127.9015      49-125.3224      50-126.0132
      51-125.4885      52-125.2718      53-124.8862      54-124.2203      55-123.1184
      56-123.3880      57-122.5458      58-125.3700      59-126.3049      60-127.4752
      61-125.4070      62-125.8599      63-125.4455      64-124.1916      65-125.2788
      66-125.0476      67-125.1789      68-125.6242      69-122.5411      70-125.4204
      71-127.0354      72-122.5661      73-126.3798      74-123.6927      75-123.1128
      76-124.9279      77-126.8654      78-126.6139      79-126.7500      80-122.9625
      81-127.0871      82-124.2477      83-122.6090      84-126.2757      85-123.6732
      86-125.3520      87-126.9246      88-125.3366      89-125.7197      90-123.9611
      91-125.4059      92-123.7614      93-123.0524      94-126.5462      95-127.2874
      96-125.4233      97-125.5411      98-123.9391      99-124.8815     100-126.3467
     101-124.9307     102-126.0723     103-126.8419     104-127.2387     105-122.4010
     106-123.8693     107-125.5808     108-124.6640     109-123.2861
 
 
 
 E-fermi :  -0.8082     XC(G=0):  -6.7298     alpha+bet : -6.1981

 Fermi energy:        -0.8081614533

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0973      1.00000
      2    -140.6347      1.00000
      3    -140.4209      1.00000
      4    -138.0487      1.00000
      5    -137.8141      1.00000
      6    -136.6111      1.00000
      7    -136.5631      1.00000
      8    -136.3147      1.00000
      9    -115.4442      1.00000
     10    -107.2925      1.00000
     11    -106.3869      1.00000
     12    -106.3810      1.00000
     13    -106.3572      1.00000
     14    -106.3347      1.00000
     15    -106.3316      1.00000
     16    -106.2419      1.00000
     17    -106.2338      1.00000
     18    -106.0041      1.00000
     19    -105.6894      1.00000
     20    -105.0342      1.00000
     21    -104.7916      1.00000
     22    -104.7082      1.00000
     23    -104.5317      1.00000
     24     -95.3475      1.00000
     25     -95.3173      1.00000
     26     -95.2901      1.00000
     27     -94.8628      1.00000
     28     -94.8354      1.00000
     29     -94.7628      1.00000
     30     -94.6618      1.00000
     31     -94.6314      1.00000
     32     -94.6285      1.00000
     33     -92.3407      1.00000
     34     -92.2317      1.00000
     35     -92.2184      1.00000
     36     -92.1110      1.00000
     37     -91.9938      1.00000
     38     -91.9787      1.00000
     39     -90.8340      1.00000
     40     -90.8294      1.00000
     41     -90.8152      1.00000
     42     -90.8089      1.00000
     43     -90.7788      1.00000
     44     -90.7485      1.00000
     45     -90.5413      1.00000
     46     -90.5264      1.00000
     47     -90.5208      1.00000
     48     -71.5035      1.00000
     49     -71.3640      1.00000
     50     -71.2653      1.00000
     51     -67.0514      1.00000
     52     -67.0231      1.00000
     53     -66.9884      1.00000
     54     -66.1490      1.00000
     55     -66.1386      1.00000
     56     -66.1318      1.00000
     57     -66.1264      1.00000
     58     -66.1117      1.00000
     59     -66.1074      1.00000
     60     -66.1015      1.00000
     61     -66.0998      1.00000
     62     -66.0751      1.00000
     63     -66.0687      1.00000
     64     -66.0606      1.00000
     65     -66.0486      1.00000
     66     -66.0485      1.00000
     67     -66.0158      1.00000
     68     -66.0073      1.00000
     69     -66.0036      1.00000
     70     -65.9940      1.00000
     71     -65.9914      1.00000
     72     -65.9730      1.00000
     73     -65.9190      1.00000
     74     -65.9086      1.00000
     75     -65.7786      1.00000
     76     -65.7330      1.00000
     77     -65.6857      1.00000
     78     -65.4413      1.00000
     79     -65.4231      1.00000
     80     -65.3891      1.00000
     81     -64.8095      1.00000
     82     -64.7769      1.00000
     83     -64.7002      1.00000
     84     -64.5620      1.00000
     85     -64.5197      1.00000
     86     -64.4875      1.00000
     87     -64.4761      1.00000
     88     -64.4405      1.00000
     89     -64.3781      1.00000
     90     -64.3002      1.00000
     91     -64.2628      1.00000
     92     -64.2167      1.00000
     93     -26.0541      1.00000
     94     -26.0305      1.00000
     95     -25.5036      1.00000
     96     -25.4598      1.00000
     97     -24.9956      1.00000
     98     -24.9657      1.00000
     99     -24.9131      1.00000
    100     -24.8453      1.00000
    101     -24.7005      1.00000
    102     -24.6128      1.00000
    103     -24.4295      1.00000
    104     -24.2974      1.00000
    105     -24.2258      1.00000
    106     -23.7696      1.00000
    107     -23.7362      1.00000
    108     -23.6070      1.00000
    109     -23.3916      1.00000
    110     -23.2783      1.00000
    111     -23.2030      1.00000
    112     -23.1685      1.00000
    113     -23.1382      1.00000
    114     -23.0813      1.00000
    115     -23.0642      1.00000
    116     -23.0384      1.00000
    117     -22.9446      1.00000
    118     -22.8491      1.00000
    119     -22.8163      1.00000
    120     -22.7966      1.00000
    121     -22.6713      1.00000
    122     -22.5950      1.00000
    123     -22.5010      1.00000
    124     -22.3683      1.00000
    125     -22.2714      1.00000
    126     -22.2273      1.00000
    127     -22.2007      1.00000
    128     -22.1248      1.00000
    129     -22.1138      1.00000
    130     -22.1019      1.00000
    131     -22.0195      1.00000
    132     -21.9968      1.00000
    133     -21.9714      1.00000
    134     -21.9645      1.00000
    135     -21.9136      1.00000
    136     -21.8866      1.00000
    137     -21.8593      1.00000
    138     -21.8276      1.00000
    139     -21.6944      1.00000
    140     -21.6496      1.00000
    141     -21.4766      1.00000
    142     -21.2954      1.00000
    143     -21.0900      1.00000
    144     -20.8823      1.00000
    145     -20.7988      1.00000
    146     -20.7215      1.00000
    147     -20.6888      1.00000
    148     -20.6004      1.00000
    149     -20.3867      1.00000
    150     -20.2945      1.00000
    151     -19.9768      1.00000
    152     -19.9727      1.00000
    153     -19.9337      1.00000
    154     -19.8425      1.00000
    155     -19.6096      1.00000
    156     -19.3035      1.00000
    157     -19.2517      1.00000
    158     -19.0665      1.00000
    159     -19.0133      1.00000
    160     -18.9299      1.00000
    161     -18.8353      1.00000
    162     -18.8110      1.00000
    163     -18.6238      1.00000
    164     -18.4736      1.00000
    165     -14.5281      1.00000
    166     -14.4670      1.00000
    167     -13.8695      1.00000
    168     -13.4888      1.00000
    169     -13.0865      1.00000
    170     -12.9016      1.00000
    171     -12.5554      1.00000
    172     -12.4138      1.00000
    173     -12.3330      1.00000
    174     -12.0365      1.00000
    175     -11.9257      1.00000
    176     -11.7094      1.00000
    177     -11.5317      1.00000
    178     -11.2838      1.00000
    179     -11.0440      1.00000
    180     -10.8925      1.00000
    181     -10.8444      1.00000
    182     -10.7484      1.00000
    183     -10.6150      1.00000
    184     -10.4813      1.00000
    185     -10.3886      1.00000
    186     -10.2726      1.00000
    187     -10.1571      1.00000
    188     -10.0467      1.00000
    189     -10.0132      1.00000
    190      -9.9371      1.00000
    191      -9.8888      1.00000
    192      -9.8148      1.00000
    193      -9.7001      1.00000
    194      -9.6185      1.00000
    195      -9.4717      1.00000
    196      -9.3872      1.00000
    197      -9.3535      1.00000
    198      -9.2288      1.00000
    199      -9.1542      1.00000
    200      -9.0925      1.00000
    201      -9.0067      1.00000
    202      -8.9627      1.00000
    203      -8.9451      1.00000
    204      -8.8691      1.00000
    205      -8.8382      1.00000
    206      -8.7747      1.00000
    207      -8.7055      1.00000
    208      -8.6869      1.00000
    209      -8.6562      1.00000
    210      -8.5473      1.00000
    211      -8.5138      1.00000
    212      -8.4712      1.00000
    213      -8.3411      1.00000
    214      -8.3106      1.00000
    215      -8.2668      1.00000
    216      -8.0914      1.00000
    217      -8.0274      1.00000
    218      -7.9835      1.00000
    219      -7.8888      1.00000
    220      -7.8549      1.00000
    221      -7.7947      1.00000
    222      -7.7595      1.00000
    223      -7.6710      1.00000
    224      -7.6321      1.00000
    225      -7.6010      1.00000
    226      -7.5744      1.00000
    227      -7.5509      1.00000
    228      -7.4254      1.00000
    229      -7.3855      1.00000
    230      -7.3524      1.00000
    231      -7.3135      1.00000
    232      -7.2066      1.00000
    233      -7.0877      1.00000
    234      -7.0075      1.00000
    235      -6.9836      1.00000
    236      -6.9675      1.00000
    237      -6.9224      1.00000
    238      -6.9009      1.00000
    239      -6.8331      1.00000
    240      -6.7965      1.00000
    241      -6.7412      1.00000
    242      -6.7009      1.00000
    243      -6.6253      1.00000
    244      -6.5799      1.00000
    245      -6.5388      1.00000
    246      -6.5004      1.00000
    247      -6.4562      1.00000
    248      -6.4421      1.00000
    249      -6.3710      1.00000
    250      -6.2868      1.00000
    251      -6.2756      1.00000
    252      -6.2283      1.00000
    253      -6.2231      1.00000
    254      -6.1870      1.00000
    255      -6.1611      1.00000
    256      -6.1356      1.00000
    257      -6.0809      1.00000
    258      -6.0662      1.00000
    259      -6.0351      1.00000
    260      -5.9757      1.00000
    261      -5.9621      1.00000
    262      -5.9497      1.00000
    263      -5.9279      1.00000
    264      -5.8821      1.00000
    265      -5.8402      1.00000
    266      -5.8248      1.00000
    267      -5.7629      1.00000
    268      -5.7458      1.00000
    269      -5.7338      1.00000
    270      -5.6899      1.00000
    271      -5.6327      1.00000
    272      -5.6197      1.00000
    273      -5.5882      1.00000
    274      -5.5687      1.00000
    275      -5.5640      1.00000
    276      -5.5240      1.00000
    277      -5.5033      1.00000
    278      -5.4832      1.00000
    279      -5.4812      1.00000
    280      -5.4673      1.00000
    281      -5.4124      1.00000
    282      -5.3969      1.00000
    283      -5.3886      1.00000
    284      -5.3663      1.00000
    285      -5.3456      1.00000
    286      -5.3263      1.00000
    287      -5.2782      1.00000
    288      -5.2679      1.00000
    289      -5.2415      1.00000
    290      -5.2218      1.00000
    291      -5.1688      1.00000
    292      -5.1511      1.00000
    293      -5.1165      1.00000
    294      -5.1018      1.00000
    295      -5.0765      1.00000
    296      -5.0264      1.00000
    297      -5.0091      1.00000
    298      -4.9600      1.00000
    299      -4.9069      1.00000
    300      -4.8950      1.00000
    301      -4.8835      1.00000
    302      -4.8380      1.00000
    303      -4.8262      1.00000
    304      -4.7543      1.00000
    305      -4.7056      1.00000
    306      -4.6681      1.00000
    307      -4.6140      1.00000
    308      -4.5327      1.00000
    309      -4.5024      1.00000
    310      -4.4753      1.00000
    311      -4.4383      1.00000
    312      -4.4145      1.00000
    313      -4.3858      1.00000
    314      -4.3515      1.00000
    315      -4.2850      1.00000
    316      -4.2554      1.00000
    317      -4.2356      1.00000
    318      -4.1916      1.00000
    319      -4.1608      1.00000
    320      -4.1463      1.00000
    321      -4.1070      1.00000
    322      -4.0802      1.00000
    323      -4.0520      1.00000
    324      -4.0362      1.00000
    325      -4.0063      1.00000
    326      -3.9870      1.00000
    327      -3.9551      1.00000
    328      -3.9287      1.00000
    329      -3.9134      1.00000
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    333      -3.8242      1.00000
    334      -3.7797      1.00000
    335      -3.7212      1.00000
    336      -3.6934      1.00000
    337      -3.6855      1.00000
    338      -3.6574      1.00000
    339      -3.6290      1.00000
    340      -3.6235      1.00000
    341      -3.5898      1.00000
    342      -3.5491      1.00000
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    344      -3.4852      1.00000
    345      -3.4187      1.00000
    346      -3.3458      1.00000
    347      -3.3020      1.00000
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    350      -3.1685      1.00000
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    352      -3.0813      1.00000
    353      -3.0452      1.00000
    354      -3.0071      1.00000
    355      -2.9672      1.00000
    356      -2.9026      1.00000
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    358      -2.8608      1.00000
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    360      -2.7827      1.00000
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    362      -2.6842      1.00000
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    364      -2.5196      1.00000
    365      -2.5011      1.00000
    366      -2.4653      1.00000
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    368      -2.3592      1.00000
    369      -2.3362      1.00000
    370      -2.2640      1.00000
    371      -2.1596      1.00000
    372      -2.0689      1.00000
    373      -2.0234      1.00000
    374      -1.8784      1.00000
    375      -1.8775      1.00000
    376      -1.8126      1.00000
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    378      -1.7285      1.00000
    379      -1.6647      1.00000
    380      -1.5884      1.00000
    381      -1.5048      1.00000
    382      -1.4701      1.00000
    383      -1.3389      1.00000
    384      -1.1197      1.00000
    385      -1.1131      1.00000
    386       0.5267      0.00000
    387       2.1925      0.00000
    388       3.6977      0.00000
    389       4.0054      0.00000
    390       4.2725      0.00000
    391       4.5253      0.00000
    392       4.6307      0.00000
    393       4.7941      0.00000
    394       4.9374      0.00000
    395       4.9991      0.00000
    396       5.0934      0.00000
    397       5.1463      0.00000
    398       5.2225      0.00000
    399       5.2860      0.00000
    400       5.3295      0.00000
    401       5.4439      0.00000
    402       5.5519      0.00000
    403       5.6151      0.00000
    404       5.6724      0.00000
    405       5.7080      0.00000
    406       5.8030      0.00000
    407       5.8536      0.00000
    408       5.8779      0.00000
    409       5.9223      0.00000
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    411       6.0477      0.00000
    412       6.1020      0.00000
    413       6.1193      0.00000
    414       6.1621      0.00000
    415       6.1858      0.00000
    416       6.1956      0.00000
    417       6.3068      0.00000
    418       6.3683      0.00000
    419       6.4033      0.00000
    420       6.4301      0.00000
    421       6.4494      0.00000
    422       6.4970      0.00000
    423       6.5093      0.00000
    424       6.5942      0.00000
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    426       6.6790      0.00000
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    428       6.7840      0.00000
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    430       6.9042      0.00000
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    448       7.5040      0.00000
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    450       7.5525      0.00000
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    478       8.4258      0.00000
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    520       9.7648      0.00000
 Fermi energy:        -0.8081614533

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0975      1.00000
      2    -140.7291      1.00000
      3    -140.4209      1.00000
      4    -138.0487      1.00000
      5    -137.8141      1.00000
      6    -136.6110      1.00000
      7    -136.5631      1.00000
      8    -136.3147      1.00000
      9    -115.4516      1.00000
     10    -107.2927      1.00000
     11    -106.3869      1.00000
     12    -106.3810      1.00000
     13    -106.3572      1.00000
     14    -106.3347      1.00000
     15    -106.3316      1.00000
     16    -106.2419      1.00000
     17    -106.2338      1.00000
     18    -106.0042      1.00000
     19    -105.6894      1.00000
     20    -105.0342      1.00000
     21    -104.7916      1.00000
     22    -104.7082      1.00000
     23    -104.5317      1.00000
     24     -95.3477      1.00000
     25     -95.3174      1.00000
     26     -95.2902      1.00000
     27     -94.9861      1.00000
     28     -94.9654      1.00000
     29     -94.9351      1.00000
     30     -94.6618      1.00000
     31     -94.6314      1.00000
     32     -94.6285      1.00000
     33     -92.3406      1.00000
     34     -92.2317      1.00000
     35     -92.2185      1.00000
     36     -92.1110      1.00000
     37     -91.9938      1.00000
     38     -91.9787      1.00000
     39     -90.8340      1.00000
     40     -90.8294      1.00000
     41     -90.8152      1.00000
     42     -90.8089      1.00000
     43     -90.7788      1.00000
     44     -90.7485      1.00000
     45     -90.5413      1.00000
     46     -90.5264      1.00000
     47     -90.5208      1.00000
     48     -71.5111      1.00000
     49     -71.3743      1.00000
     50     -71.2691      1.00000
     51     -67.0518      1.00000
     52     -67.0233      1.00000
     53     -66.9885      1.00000
     54     -66.1490      1.00000
     55     -66.1386      1.00000
     56     -66.1318      1.00000
     57     -66.1264      1.00000
     58     -66.1118      1.00000
     59     -66.1074      1.00000
     60     -66.1015      1.00000
     61     -66.0998      1.00000
     62     -66.0751      1.00000
     63     -66.0687      1.00000
     64     -66.0606      1.00000
     65     -66.0486      1.00000
     66     -66.0485      1.00000
     67     -66.0158      1.00000
     68     -66.0073      1.00000
     69     -66.0037      1.00000
     70     -65.9940      1.00000
     71     -65.9915      1.00000
     72     -65.9731      1.00000
     73     -65.9191      1.00000
     74     -65.9087      1.00000
     75     -65.7786      1.00000
     76     -65.7330      1.00000
     77     -65.6857      1.00000
     78     -65.4413      1.00000
     79     -65.4231      1.00000
     80     -65.3891      1.00000
     81     -64.8095      1.00000
     82     -64.7769      1.00000
     83     -64.7002      1.00000
     84     -64.5620      1.00000
     85     -64.5197      1.00000
     86     -64.4875      1.00000
     87     -64.4761      1.00000
     88     -64.4405      1.00000
     89     -64.3781      1.00000
     90     -64.3002      1.00000
     91     -64.2628      1.00000
     92     -64.2167      1.00000
     93     -26.0865      1.00000
     94     -26.0307      1.00000
     95     -25.5427      1.00000
     96     -25.4628      1.00000
     97     -25.0026      1.00000
     98     -24.9695      1.00000
     99     -24.9640      1.00000
    100     -24.8465      1.00000
    101     -24.7014      1.00000
    102     -24.6129      1.00000
    103     -24.4295      1.00000
    104     -24.2980      1.00000
    105     -24.2633      1.00000
    106     -23.7861      1.00000
    107     -23.7375      1.00000
    108     -23.6290      1.00000
    109     -23.4395      1.00000
    110     -23.2792      1.00000
    111     -23.2046      1.00000
    112     -23.1716      1.00000
    113     -23.1382      1.00000
    114     -23.0818      1.00000
    115     -23.0733      1.00000
    116     -23.0414      1.00000
    117     -22.9460      1.00000
    118     -22.9117      1.00000
    119     -22.8279      1.00000
    120     -22.8106      1.00000
    121     -22.6734      1.00000
    122     -22.5953      1.00000
    123     -22.5011      1.00000
    124     -22.3685      1.00000
    125     -22.2722      1.00000
    126     -22.2298      1.00000
    127     -22.2018      1.00000
    128     -22.1255      1.00000
    129     -22.1139      1.00000
    130     -22.1020      1.00000
    131     -22.0197      1.00000
    132     -21.9975      1.00000
    133     -21.9714      1.00000
    134     -21.9647      1.00000
    135     -21.9136      1.00000
    136     -21.8866      1.00000
    137     -21.8594      1.00000
    138     -21.8276      1.00000
    139     -21.6944      1.00000
    140     -21.6496      1.00000
    141     -21.4767      1.00000
    142     -21.2954      1.00000
    143     -21.0900      1.00000
    144     -20.8823      1.00000
    145     -20.7988      1.00000
    146     -20.7215      1.00000
    147     -20.6888      1.00000
    148     -20.6004      1.00000
    149     -20.3869      1.00000
    150     -20.2947      1.00000
    151     -19.9768      1.00000
    152     -19.9727      1.00000
    153     -19.9337      1.00000
    154     -19.8425      1.00000
    155     -19.6096      1.00000
    156     -19.3037      1.00000
    157     -19.2519      1.00000
    158     -19.0666      1.00000
    159     -19.0133      1.00000
    160     -18.9299      1.00000
    161     -18.8353      1.00000
    162     -18.8110      1.00000
    163     -18.6238      1.00000
    164     -18.4735      1.00000
    165     -14.5922      1.00000
    166     -14.4836      1.00000
    167     -13.9178      1.00000
    168     -13.5158      1.00000
    169     -13.1340      1.00000
    170     -12.9021      1.00000
    171     -12.5558      1.00000
    172     -12.4220      1.00000
    173     -12.3641      1.00000
    174     -12.0445      1.00000
    175     -11.9272      1.00000
    176     -11.7325      1.00000
    177     -11.5451      1.00000
    178     -11.2993      1.00000
    179     -11.0560      1.00000
    180     -10.9028      1.00000
    181     -10.8657      1.00000
    182     -10.7595      1.00000
    183     -10.6179      1.00000
    184     -10.4836      1.00000
    185     -10.3970      1.00000
    186     -10.2864      1.00000
    187     -10.1693      1.00000
    188     -10.0585      1.00000
    189     -10.0218      1.00000
    190      -9.9441      1.00000
    191      -9.8921      1.00000
    192      -9.8181      1.00000
    193      -9.7233      1.00000
    194      -9.6216      1.00000
    195      -9.4749      1.00000
    196      -9.3979      1.00000
    197      -9.3548      1.00000
    198      -9.2309      1.00000
    199      -9.1569      1.00000
    200      -9.0966      1.00000
    201      -9.0113      1.00000
    202      -8.9646      1.00000
    203      -8.9458      1.00000
    204      -8.8757      1.00000
    205      -8.8409      1.00000
    206      -8.7965      1.00000
    207      -8.7132      1.00000
    208      -8.6939      1.00000
    209      -8.6585      1.00000
    210      -8.5503      1.00000
    211      -8.5162      1.00000
    212      -8.4734      1.00000
    213      -8.3442      1.00000
    214      -8.3155      1.00000
    215      -8.2710      1.00000
    216      -8.1568      1.00000
    217      -8.0294      1.00000
    218      -7.9881      1.00000
    219      -7.8897      1.00000
    220      -7.8647      1.00000
    221      -7.8271      1.00000
    222      -7.7899      1.00000
    223      -7.6823      1.00000
    224      -7.6400      1.00000
    225      -7.6082      1.00000
    226      -7.5784      1.00000
    227      -7.5547      1.00000
    228      -7.4330      1.00000
    229      -7.4245      1.00000
    230      -7.3664      1.00000
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    232      -7.2840      1.00000
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    234      -7.0219      1.00000
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    236      -6.9714      1.00000
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    238      -6.9055      1.00000
    239      -6.8458      1.00000
    240      -6.8204      1.00000
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    242      -6.7225      1.00000
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    250      -6.2996      1.00000
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    254      -6.1908      1.00000
    255      -6.1688      1.00000
    256      -6.1495      1.00000
    257      -6.0840      1.00000
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    259      -6.0502      1.00000
    260      -5.9938      1.00000
    261      -5.9667      1.00000
    262      -5.9526      1.00000
    263      -5.9294      1.00000
    264      -5.8842      1.00000
    265      -5.8418      1.00000
    266      -5.8320      1.00000
    267      -5.7698      1.00000
    268      -5.7484      1.00000
    269      -5.7428      1.00000
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    300      -4.8968      1.00000
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    483       8.5487      0.00000
    484       8.5838      0.00000
    485       8.6394      0.00000
    486       8.6580      0.00000
    487       8.6755      0.00000
    488       8.6892      0.00000
    489       8.6915      0.00000
    490       8.7554      0.00000
    491       8.7607      0.00000
    492       8.7990      0.00000
    493       8.8160      0.00000
    494       8.9216      0.00000
    495       8.9401      0.00000
    496       8.9495      0.00000
    497       8.9997      0.00000
    498       9.0228      0.00000
    499       9.0610      0.00000
    500       9.1076      0.00000
    501       9.1426      0.00000
    502       9.1591      0.00000
    503       9.1645      0.00000
    504       9.2291      0.00000
    505       9.2330      0.00000
    506       9.2773      0.00000
    507       9.2995      0.00000
    508       9.3471      0.00000
    509       9.3980      0.00000
    510       9.4303      0.00000
    511       9.4682      0.00000
    512       9.5244      0.00000
    513       9.5430      0.00000
    514       9.5780      0.00000
    515       9.5945      0.00000
    516       9.6179      0.00000
    517       9.7135      0.00000
    518       9.7146      0.00000
    519       9.7379      0.00000
    520       9.7511      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.313 -16.514   0.056  -0.056  -0.145   0.049  -0.049
 16.313   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.514  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.006   0.015 -74.320   0.009  -0.070 -64.791   0.011
 -0.056   0.006  -0.017   0.009 -74.156   0.008   0.011 -64.640
 -0.145   0.018  -0.039  -0.070   0.008 -74.186  -0.063   0.003
  0.049  -0.004   0.010 -64.791   0.011  -0.063 -56.536   0.012
 -0.049   0.005  -0.009   0.011 -64.640   0.003   0.012 -56.398
 -0.127   0.016  -0.020  -0.063   0.003 -64.671  -0.056   0.000
  0.019  -0.013   0.013   8.082  -0.021  -0.005   4.609  -0.026
 -0.024   0.012   0.003  -0.021   8.060   0.032  -0.026   4.561
 -0.073   0.024   0.009  -0.005   0.032   8.098   0.003   0.036
 -0.077  -0.003  -0.001  -0.098   0.008   0.038  -0.084   0.008
  0.012   0.012  -0.001  -0.038   0.037   0.008  -0.033   0.032
  0.064   0.014   0.001  -0.022  -0.033   0.058  -0.020  -0.027
  0.006  -0.017   0.001   0.008  -0.112  -0.051   0.008  -0.099
  0.073   0.001   0.003  -0.037  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.025   0.001   0.024  -0.022
 -0.009   0.001  -0.085   0.014   0.034  -0.044   0.012   0.029
 -0.039   0.003   0.061   0.001   0.075   0.020  -0.001   0.068
 -0.040   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.019  -0.054  -0.008   0.014  -0.045  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.028  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.010  -0.021   0.014  -0.008   0.009  -0.034  -0.003   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.017   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.040  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.002   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.003   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.022
  0.013   0.011   0.005   0.008  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.040  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.056  -0.056  -0.145   0.048  -0.049
 16.314   3.741  -6.541  -0.005   0.006   0.018  -0.004   0.005
-16.515  -6.541  15.578   0.014  -0.018  -0.039   0.010  -0.010
  0.056  -0.005   0.014 -74.326   0.008  -0.070 -64.796   0.010
 -0.056   0.006  -0.018   0.008 -74.161   0.010   0.010 -64.644
 -0.145   0.018  -0.039  -0.070   0.010 -74.191  -0.063   0.005
  0.048  -0.004   0.010 -64.796   0.010  -0.063 -56.540   0.011
 -0.049   0.005  -0.010   0.010 -64.644   0.005   0.011 -56.402
 -0.127   0.016  -0.020  -0.063   0.005 -64.675  -0.056   0.002
  0.018  -0.014   0.013   8.078  -0.021  -0.005   4.605  -0.026
 -0.025   0.012   0.003  -0.021   8.057   0.032  -0.026   4.558
 -0.073   0.024   0.009  -0.005   0.032   8.094   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.038  -0.085   0.008
  0.011   0.012  -0.000  -0.038   0.037   0.008  -0.033   0.032
  0.063   0.013   0.002  -0.022  -0.033   0.058  -0.020  -0.027
  0.008  -0.017   0.001   0.008  -0.112  -0.051   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.113  -0.033  -0.007
  0.044  -0.004   0.040   0.079   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.058   0.026  -0.025   0.001   0.024  -0.022
 -0.010   0.001  -0.085   0.013   0.034  -0.044   0.012   0.029
 -0.040   0.003   0.060   0.001   0.075   0.021  -0.000   0.068
 -0.041   0.003  -0.047   0.022  -0.003   0.072   0.019  -0.001
 -0.010   0.022  -0.018  -0.055  -0.008   0.014  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.036  -0.041   0.029  -0.005  -0.033   0.029  -0.002  -0.030
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.017
 -0.004  -0.000   0.009   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003   0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.002   0.002   0.001  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.005   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.001  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.002   0.055   0.185  -0.002  -0.059  -0.198   0.000   0.001   0.005   0.132  -0.139  -0.226   0.161
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.002  -0.001   2.318   0.163  -0.138  -0.371  -0.174   0.145   0.009   0.004  -0.003   0.046  -0.028  -0.074   0.095
 -0.001   0.055   0.001   0.163   3.005  -0.082  -0.174  -1.105   0.086   0.004   0.026  -0.001   0.031   0.059   0.079  -0.159
 -0.002   0.185   0.001  -0.138  -0.082   2.763   0.145   0.086  -0.847  -0.003  -0.001   0.021   0.016   0.104   0.082  -0.208
 -0.000  -0.002   0.000  -0.371  -0.174   0.145   0.433   0.185  -0.153  -0.011  -0.004   0.004  -0.049   0.030   0.080  -0.103
  0.001  -0.059  -0.001  -0.174  -1.105   0.086   0.185   1.217  -0.090  -0.004  -0.030   0.001  -0.034  -0.064  -0.087   0.174
  0.002  -0.198  -0.001   0.145   0.086  -0.847  -0.153  -0.090   0.944   0.004   0.001  -0.024  -0.017  -0.113  -0.089   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.139   0.000  -0.028   0.059   0.104   0.030  -0.064  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.226   0.000  -0.074   0.079   0.082   0.080  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.161  -0.000   0.095  -0.159  -0.208  -0.103   0.174   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.054   0.147  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.004  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.004   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.011   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.017  -0.013  -0.010   0.018   0.014   0.000  -0.000  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.015   0.046   0.053   0.016  -0.050  -0.058  -0.000   0.001   0.002   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.001   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.002   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.021  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.000  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.001   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001  -0.000  -0.002   0.001   0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -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      0.2548: real time      0.2554
    STRESS:  cpu time      2.7514: real time      2.7579
    FORCOR:  cpu time      0.4050: real time      0.4059
    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  1008.86781  1008.86781  1008.86781
  Ewald    1572.56845 -3460.77727 -3118.30200  -541.77904  1516.58071 -2645.37396
  Hartree 24369.76970 20136.57512 20187.97028  -532.85095  1345.79023 -2482.49662
  E(xc)   -4578.73975 -4578.40059 -4577.70629    -0.45142     0.18110    -0.28718
  Local  -41333.78774-32084.40856-32455.13793  1072.46336 -2856.95637  5123.57955
  n-local   448.83436   432.05750   421.34854     7.49224    -4.82694     3.84456
  augment  3750.33287  3750.70635  3750.41619    -1.10056    -0.79316     0.55769
  Kinetic 14762.19646 14795.44345 14782.36555    -3.84084     0.13111     0.14818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04216     0.06382    -0.17787    -0.06722     0.10667    -0.02777
  in kB       0.02977     0.04506    -0.12560    -0.04747     0.07532    -0.01961
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.92
      direct lattice vectors                 reciprocal lattice vectors
    13.833440412  0.113092140  0.124039100     0.071946511  0.042134794 -0.000265153
    -6.810887613 11.628808914 -0.158882912    -0.000706837  0.085590182  0.000793422
     0.127343395 -0.129093549 14.039376485    -0.000643653  0.000596355  0.071239556

  length of vectors
    13.834458759 13.477486064 14.040547481     0.083376925  0.085596778  0.071244960


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.729E+03 0.434E+03 -.516E+03   0.723E+03 -.434E+03 0.515E+03   0.554E+01 0.320E+00 0.446E+00
   -.333E+02 0.228E+03 0.224E+03   0.291E+02 -.228E+03 -.223E+03   0.416E+01 0.152E+00 -.128E+01
   -.504E+02 -.280E+03 -.156E+03   0.502E+02 0.291E+03 0.158E+03   0.136E+00 -.107E+02 -.193E+01
   -.646E+03 -.826E+03 0.221E+03   0.648E+03 0.837E+03 -.222E+03   -.148E+01 -.111E+02 0.107E+01
   0.199E+03 0.345E+03 0.233E+02   -.200E+03 -.349E+03 -.270E+02   0.931E+00 0.391E+01 0.369E+01
   -.315E+02 -.321E+03 -.246E+03   0.286E+02 0.321E+03 0.247E+03   0.293E+01 0.874E+00 -.122E+01
   -.297E+03 -.143E+03 0.239E+03   0.299E+03 0.145E+03 -.241E+03   -.228E+01 -.202E+01 0.152E+01
   0.371E+01 0.359E+03 0.332E+03   -.140E+02 -.352E+03 -.322E+03   0.103E+02 -.726E+01 -.967E+01
   -.383E+00 0.294E+03 0.194E+03   0.229E+01 -.293E+03 -.192E+03   -.191E+01 -.152E+01 -.158E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.163E+00 0.666E+01 0.199E+01
   0.485E+02 0.282E+03 0.378E+02   -.357E+02 -.282E+03 -.405E+02   -.128E+02 0.162E+00 0.270E+01
   -.234E+03 -.425E+02 -.211E+03   0.241E+03 0.360E+02 0.209E+03   -.683E+01 0.652E+01 0.193E+01
   0.329E+02 -.273E+03 -.148E+03   -.375E+02 0.269E+03 0.148E+03   0.460E+01 0.384E+01 -.775E-01
   0.239E+03 -.476E+02 0.262E+03   -.239E+03 0.519E+02 -.254E+03   0.499E-01 -.436E+01 -.842E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.147E+01 -.570E+00 0.701E+01
   -.815E+01 0.260E+03 0.273E+03   0.112E+02 -.266E+03 -.276E+03   -.302E+01 0.547E+01 0.254E+01
   -.457E+02 0.138E+03 -.358E+03   0.425E+02 -.145E+03 0.362E+03   0.317E+01 0.631E+01 -.397E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.709E+00 0.393E+01 0.583E+01
   0.279E+03 -.692E+02 0.296E+03   -.277E+03 0.733E+02 -.283E+03   -.184E+01 -.404E+01 -.126E+02
   0.307E+03 -.127E+03 0.191E+03   -.298E+03 0.124E+03 -.199E+03   -.962E+01 0.308E+01 0.863E+01
   0.100E+01 -.299E+03 -.314E+03   -.136E+02 0.302E+03 0.315E+03   0.126E+02 -.326E+01 -.862E+00
   0.173E+03 0.172E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.147E+01 -.779E+01 -.378E+01
   0.862E+01 -.298E+03 -.297E+03   -.610E+01 0.295E+03 0.284E+03   -.249E+01 0.306E+01 0.124E+02
   0.122E+03 0.592E+02 -.118E+03   -.124E+03 -.577E+02 0.123E+03   0.236E+01 -.151E+01 -.542E+01
   0.975E+02 0.934E+02 -.847E+02   -.941E+02 -.978E+02 0.816E+02   -.361E+01 0.467E+01 0.321E+01
   -.940E+02 -.125E+03 0.153E+02   0.100E+03 0.127E+03 -.199E+02   -.659E+01 -.180E+01 0.470E+01
   0.764E+02 -.129E+03 0.106E+03   -.797E+02 0.132E+03 -.102E+03   0.345E+01 -.257E+01 -.443E+01
   0.958E+02 -.723E+02 0.117E+03   -.966E+02 0.724E+02 -.124E+03   0.874E+00 -.490E-01 0.672E+01
   -.212E+02 0.111E+02 -.198E+03   0.206E+02 -.898E+01 0.204E+03   0.571E+00 -.225E+01 -.632E+01
   -.762E+02 0.124E+03 -.113E+03   0.731E+02 -.123E+03 0.108E+03   0.324E+01 -.114E+01 0.494E+01
   -.809E+02 0.866E+02 -.978E+02   0.801E+02 -.875E+02 0.965E+02   0.836E+00 0.946E+00 0.136E+01
   0.161E+03 0.151E+03 0.169E+03   -.158E+03 -.142E+03 -.166E+03   -.325E+01 -.979E+01 -.382E+01
   -.422E+02 -.592E+02 0.944E+02   0.397E+02 0.629E+02 -.938E+02   0.264E+01 -.385E+01 -.726E+00
   -.113E+03 -.468E+02 0.526E+02   0.114E+03 0.437E+02 -.521E+02   -.108E+01 0.318E+01 -.492E+00
   0.137E+03 -.818E+01 -.989E+02   -.131E+03 0.342E+01 0.978E+02   -.674E+01 0.499E+01 0.123E+01
   0.638E+02 -.958E+02 0.749E+02   -.624E+02 0.952E+02 -.809E+02   -.140E+01 0.694E+00 0.629E+01
   0.875E+02 0.958E+02 -.515E+02   -.855E+02 -.910E+02 0.535E+02   -.204E+01 -.498E+01 -.209E+01
   -.138E+03 0.214E+03 -.133E+03   0.177E+03 -.212E+03 0.135E+03   -.393E+02 -.205E+01 -.181E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.172E+02 0.399E+01
   0.864E+02 -.162E+03 -.353E+03   -.676E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.221E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.422E+01 0.283E+02
   0.294E+03 -.267E+03 0.350E+03   -.285E+03 0.315E+03 -.359E+03   -.889E+01 -.485E+02 0.865E+01
   0.455E+02 -.106E+03 -.285E+03   -.219E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.198E+02
   -.643E+02 -.131E+03 0.228E+03   0.841E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.602E+02 -.200E+03 -.207E+03   -.304E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.611E+01
   0.237E+03 -.235E+03 0.186E+03   -.256E+03 0.253E+03 -.189E+03   0.191E+02 -.176E+02 0.305E+01
   0.143E+03 -.161E+03 0.705E+02   -.155E+03 0.181E+03 -.637E+02   0.117E+02 -.202E+02 -.675E+01
   -.269E+03 0.440E+02 -.447E+02   0.268E+03 -.540E+02 0.647E+02   0.632E+00 0.101E+02 -.200E+02
   -.694E+02 -.104E+03 0.322E+03   0.900E+02 0.892E+02 -.344E+03   -.207E+02 0.144E+02 0.221E+02
   0.140E+03 0.970E+02 -.326E+03   -.170E+03 -.856E+02 0.343E+03   0.297E+02 -.114E+02 -.166E+02
   -.355E+02 0.156E+03 0.311E+03   0.125E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.159E+03 -.396E+03   -.128E+03 -.151E+03 0.425E+03   0.226E+02 -.844E+01 -.288E+02
   -.732E+02 0.475E+02 0.117E+03   0.528E+02 -.522E+02 -.121E+03   0.205E+02 0.472E+01 0.435E+01
   0.893E+02 0.130E+03 -.320E+03   -.106E+03 -.117E+03 0.345E+03   0.165E+02 -.129E+02 -.244E+02
   0.869E+02 0.175E+03 0.456E+03   -.901E+02 -.185E+03 -.481E+03   0.323E+01 0.101E+02 0.248E+02
   -.146E+03 -.891E+02 -.209E+03   0.144E+03 0.882E+02 0.230E+03   0.255E+01 0.953E+00 -.207E+02
   -.248E+02 -.190E+03 -.894E+02   0.180E+02 0.194E+03 0.965E+02   0.677E+01 -.421E+01 -.711E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.135E+03 -.154E+03   0.187E+02 0.295E+02 0.592E+01
   -.916E+01 0.481E+03 -.542E+02   0.221E+02 -.510E+03 0.694E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.175E+03 0.246E+03 -.276E+03   0.149E+02 -.101E+02 0.414E+01
   0.332E+03 0.517E+02 0.968E+02   -.355E+03 -.760E+02 -.921E+02   0.237E+02 0.244E+02 -.464E+01
   -.462E+02 0.339E+03 -.192E+03   0.672E+02 -.360E+03 0.217E+03   -.211E+02 0.214E+02 -.249E+02
   0.357E+03 -.164E+03 -.115E+03   -.380E+03 0.153E+03 0.143E+03   0.226E+02 0.107E+02 -.275E+02
   -.109E+03 0.396E+03 -.154E+02   0.134E+03 -.415E+03 0.277E+02   -.251E+02 0.191E+02 -.123E+02
   0.758E+02 -.410E+03 0.412E+02   -.100E+03 0.425E+03 -.603E+02   0.243E+02 -.153E+02 0.192E+02
   -.356E+03 0.608E+02 -.141E+03   0.383E+03 -.446E+02 0.134E+03   -.265E+02 -.163E+02 0.716E+01
   0.228E+03 -.318E+03 -.788E+02   -.265E+03 0.329E+03 0.800E+02   0.370E+02 -.108E+02 -.120E+01
   0.907E+02 -.363E+03 -.126E+01   -.118E+03 0.380E+03 -.131E+02   0.275E+02 -.163E+02 0.144E+02
   -.350E+03 -.301E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.146E+02 -.186E+02 -.156E+02
   -.310E+03 -.213E+02 -.761E+02   0.335E+03 0.438E+02 0.702E+02   -.254E+02 -.226E+02 0.592E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.118E+03   0.120E+02 0.282E+02 0.127E+02
   0.680E+02 0.221E+03 0.109E+03   -.680E+02 -.228E+03 -.118E+03   -.599E-01 0.677E+01 0.897E+01
   0.527E+02 0.189E+03 0.166E+03   -.746E+02 -.180E+03 -.164E+03   0.219E+02 -.966E+01 -.199E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.989E+01 -.870E+01 -.793E+01
   -.634E+02 -.295E+03 -.459E+03   0.641E+02 0.308E+03 0.483E+03   -.665E+00 -.130E+02 -.234E+02
   0.195E+03 0.172E+03 -.348E+03   -.223E+03 -.158E+03 0.373E+03   0.286E+02 -.140E+02 -.245E+02
   -.102E+03 0.217E+03 0.407E+03   0.921E+02 -.230E+03 -.438E+03   0.949E+01 0.127E+02 0.315E+02
   0.135E+03 -.733E+02 0.392E+03   -.142E+03 0.464E+02 -.418E+03   0.728E+01 0.269E+02 0.260E+02
   0.207E+02 0.315E+03 -.333E+03   -.275E+02 -.316E+03 0.363E+03   0.683E+01 0.113E+01 -.298E+02
   0.392E+02 0.363E+03 0.299E+03   -.398E+02 -.380E+03 -.316E+03   0.624E+00 0.172E+02 0.162E+02
   0.183E+03 0.992E+02 -.275E+03   -.201E+03 -.109E+03 0.308E+03   0.173E+02 0.999E+01 -.324E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.900E+02 -.349E+03   -.173E+02 0.200E+02 0.258E+02
   -.352E+03 -.888E+02 0.447E+03   0.371E+03 0.889E+02 -.471E+03   -.183E+02 -.141E+00 0.239E+02
   -.729E+02 -.127E+03 -.332E+03   0.985E+02 0.127E+03 0.361E+03   -.255E+02 -.396E+00 -.289E+02
   0.901E+02 0.255E+03 0.469E+03   -.975E+02 -.266E+03 -.494E+03   0.753E+01 0.103E+02 0.245E+02
   0.166E+03 -.622E+02 0.303E+03   -.158E+03 0.850E+02 -.318E+03   -.827E+01 -.229E+02 0.157E+02
   -.293E+02 -.169E+02 -.378E+03   0.223E+02 -.323E+01 0.370E+03   0.712E+01 0.202E+02 0.780E+01
   0.268E+03 -.836E+02 0.335E+03   -.270E+03 0.111E+03 -.355E+03   0.172E+01 -.278E+02 0.205E+02
   0.765E+02 0.170E+02 0.295E+03   -.591E+02 0.318E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.233E+02 -.320E+03   0.133E+03 0.301E+01 0.341E+03   0.109E+02 0.204E+02 -.208E+02
   -.242E+03 0.992E+02 -.260E+03   0.242E+03 -.127E+03 0.269E+03   -.541E+00 0.283E+02 -.939E+01
   0.335E+03 -.356E+03 0.136E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.568E+02   -.117E+03 0.460E+03 -.605E+02   0.130E+01 -.222E+02 0.373E+01
   0.806E+02 0.137E+03 -.191E+03   -.763E+02 -.134E+03 0.185E+03   -.430E+01 -.287E+01 0.601E+01
   -.286E+03 -.160E+03 -.200E+03   0.305E+03 0.160E+03 0.197E+03   -.195E+02 -.286E+00 0.341E+01
   0.139E+03 0.205E+03 -.558E+02   -.147E+03 -.203E+03 0.295E+02   0.789E+01 -.122E+01 0.264E+02
   0.273E+03 0.205E+03 -.107E+03   -.292E+03 -.220E+03 0.860E+02   0.190E+02 0.148E+02 0.209E+02
   -.292E+03 -.396E+02 -.589E+02   0.306E+03 0.473E+02 0.334E+02   -.137E+02 -.776E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.118E+02   -.114E+03 0.200E+03 -.419E+02   0.611E+01 -.189E+01 0.303E+02
   0.307E+03 0.385E+02 0.236E+02   -.322E+03 -.515E+02 0.443E+01   0.153E+02 0.130E+02 -.281E+02
   0.914E+02 0.477E+03 0.458E+02   -.938E+02 -.504E+03 -.247E+02   0.243E+01 0.273E+02 -.212E+02
   0.164E+03 -.854E+01 0.249E+03   -.160E+03 0.114E+02 -.246E+03   -.316E+01 -.286E+01 -.273E+01
   0.289E+03 0.419E+02 0.993E+00   -.316E+03 -.551E+02 -.438E+01   0.265E+02 0.133E+02 0.340E+01
   -.239E+03 0.360E+03 -.847E+02   0.249E+03 -.378E+03 0.923E+02   -.998E+01 0.187E+02 -.757E+01
   -.126E+03 0.533E+03 -.233E+02   0.130E+03 -.560E+03 0.286E+02   -.466E+01 0.277E+02 -.532E+01
   -.977E+02 -.263E+03 0.490E+02   0.105E+03 0.270E+03 -.245E+02   -.690E+01 -.771E+01 -.246E+02
   -.254E+03 -.261E+03 0.779E+02   0.274E+03 0.274E+03 -.569E+02   -.202E+02 -.131E+02 -.211E+02
   0.191E+02 -.621E+02 -.852E+02   -.282E+02 0.539E+02 0.883E+02   0.914E+01 0.821E+01 -.315E+01
 -----------------------------------------------------------------------------------------------
   -.385E+02 -.276E+02 -.140E+02   0.568E-13 -.561E-12 -.625E-12   0.395E+02 0.280E+02 0.141E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71298      5.85278      8.63729        -0.016190      0.001364      0.039753
     -1.44533      5.06036      7.60859         0.008224      0.003573     -0.007244
     -1.56885      2.69994      1.38878         0.005554     -0.009103     -0.018676
      4.13722      8.84037      7.99287        -0.012142     -0.009047      0.008945
      3.88848      3.85838      6.20327        -0.014534     -0.012539      0.021935
     -1.30483     10.27292     10.75799        -0.007280      0.000422      0.010160
      8.50961      6.54727      3.14302        -0.015332      0.004708     -0.009392
      8.45633      1.39359      3.16538        -0.018662     -0.000152      0.001961
      8.57578      8.87567     12.63994        -0.006788      0.005795      0.000062
     -3.87103     11.38225     12.44170        -0.004459      0.008551     -0.014941
      5.54566      8.61921     12.63416        -0.008337      0.001336     -0.001860
      8.52115      9.13655      1.70119        -0.017250     -0.004443     -0.003729
      1.63954      2.78692      1.56551        -0.012201      0.008261     -0.014313
     -1.32178      2.53440     12.44772         0.009223     -0.003482      0.002197
     10.01038      4.06944      3.35734         0.006678     -0.004522      0.010323
      5.46273      1.38615      2.92958         0.016606     -0.014379     -0.011943
      1.64805      4.93222     10.64185         0.009320     -0.008928     -0.018499
      8.57809      1.16458      6.10220         0.018895      0.005150      0.003098
     -1.34261     10.35563      7.67662         0.006354      0.000567     -0.000875
      5.54902      6.61748      3.13123        -0.015168      0.003493      0.007261
      1.65925     10.34790     10.96321         0.004548     -0.012577     -0.004918
     -2.78734      7.68735     10.71596         0.005783     -0.015583      0.004261
      8.51391      6.33022      6.36184         0.015119     -0.007082      0.002901
     -1.35521      5.04467     10.77006         0.012307      0.004601     -0.006339
      5.50977      1.34213      6.17429        -0.009773     -0.006442     -0.011613
      5.48637      6.46596      6.40004        -0.013335     -0.002529     -0.064787
     -2.97083      7.61719      7.55967         0.011612      0.013404     -0.017250
      3.87654      4.07841      3.03429        -0.011043      0.036929     -0.006801
      3.32739      7.69798     10.83205         0.010167      0.014532      0.016390
     10.12680      3.89178      6.43551         0.013021     -0.010969      0.031581
      3.04674      0.10493      1.71773         0.000223     -0.017183     -0.006843
      1.47128      4.85793      7.58663        -0.018058     -0.004507     -0.009011
      1.71177     10.32968      7.73636        -0.018193     -0.007712     -0.008824
      1.93120      2.61992     12.52900         0.002750     -0.018702      0.002091
      5.34954      9.21521      1.68917         0.025562      0.010203      0.016448
      4.20697     11.44239     12.31381         0.011276     -0.006637      0.002059
     10.87194      0.20216      1.46615         0.009136      0.011221     -0.001468
     12.11199      1.05927      1.49057        -0.001380      0.011063     -0.000272
     -1.37843      8.65223     10.59107        -0.008493     -0.005827     -0.001513
      0.07632      5.37928     11.20919        -0.012385     -0.001141      0.014745
     -1.97449      6.47547      7.02392         0.010251      0.008830      0.009775
      1.99147      6.24677      7.49276         0.028061      0.023638      0.003726
      6.93881      1.64396      6.59834         0.006545      0.011952      0.013119
      4.98762     10.18860     12.01470        -0.005879      0.012256      0.000719
      6.75950      9.69122      1.82330        -0.034335     -0.001963     -0.007197
     -5.27522     10.38602     12.41028         0.007345      0.005510      0.002433
      8.70562      2.93195      3.46356         0.000455      0.001653      0.001003
      4.67498      5.16911      6.92400         0.013304     -0.004852     -0.014233
      4.77558      2.97784      2.52248         0.004390     -0.009546     -0.005590
      2.24750      8.66186     11.23041        -0.006647      0.004628     -0.015923
      0.33993      9.94553      7.23710         0.015136      0.000591     -0.007697
      9.12391      4.84279      7.09111         0.000240      0.006320     -0.017564
      0.40744      2.49550     12.40454         0.000166      0.001641     -0.004246
      2.21725      1.29703      2.22297        -0.011958      0.008599     -0.003955
      7.04843      6.32308      2.43953        -0.022775     -0.008336     -0.000079
     11.35371      3.23816      2.71009         0.000900      0.008691      0.006017
     -2.51929     10.81634     11.61212        -0.000413     -0.006604     -0.014147
     -1.75037      3.62602     11.13471         0.009231     -0.001990     -0.009982
     11.43067      3.93539      7.33383        -0.001424      0.017681     -0.008926
      4.67488      7.62631      7.02481         0.002159     -0.000711     -0.004713
      4.98137      0.05421      6.75718        -0.003922      0.001872      0.006190
      4.38820      7.48993     11.87329        -0.016914     -0.000782     -0.023934
      4.90492      8.21596      2.73854         0.012166     -0.020031      0.005668
      4.41719      0.13272      2.40278        -0.002822      0.009185      0.005479
     -4.25319      7.50655      6.74820        -0.018774     -0.012404     -0.011009
      2.41025      3.82284     11.68179        -0.003138     -0.008506     -0.000404
      2.42577      3.94401      2.65159         0.006234      0.009060      0.013465
      2.87217     11.45019     11.61196        -0.000237     -0.013084     -0.008640
      8.89128      8.09095      2.99403         0.008100     -0.000523      0.014145
      2.27911     11.55423      7.06136        -0.002076     -0.002728     -0.006400
      2.34360      3.86313      6.71353        -0.003293      0.002762      0.016308
     -4.18232      8.13908     11.51243         0.009073     -0.011421     -0.005431
      9.64967      0.78971      2.09586        -0.019982     -0.008899     -0.000090
     -0.03476      2.94943      1.64189        -0.014058     -0.000811      0.002446
      0.10293     10.64728     11.47913         0.007678     -0.007902      0.002605
     -2.33369      6.05069     11.27492        -0.011758      0.019965      0.001189
      0.03462      4.70682      6.99280         0.009734      0.006666     -0.003024
      2.67104      9.12672      7.34241         0.003898      0.001494      0.002130
      4.61294      2.53142      6.76100         0.006958      0.002550      0.009907
      7.11562      8.29352     12.20251        -0.004506     -0.009233     -0.005861
      4.36713     10.47617      2.01646        -0.001358      0.008720     -0.014389
      2.58012      1.37905     11.97746        -0.002389      0.001981      0.002266
      9.61892      5.53638      2.58990         0.010286     -0.008035     -0.003693
      6.84089      6.44610      7.03914         0.037385     -0.002494      0.008967
      7.07168      1.13127      2.42639         0.000259      0.012511      0.016155
     -2.29367      8.93723      7.26643        -0.020203     -0.014902      0.005784
      2.76344      6.31518     10.39759         0.010917     -0.002501     -0.006339
      4.35827      5.45030      2.64104        -0.023279      0.011217      0.003218
     11.81296      1.05740     12.20902        -0.002716      0.003484      0.003325
     -4.47796     10.48044      1.98250         0.010340     -0.006661     -0.000708
      9.65653      2.46183      6.51785         0.020041      0.017715      0.002205
     11.88613      3.09439     14.09211        -0.001878      0.008304     -0.007949
     -1.34212     10.91858      9.26127         0.009256     -0.002358      0.008115
     -1.30721      5.10871      9.19954         0.010511      0.010594      0.019510
      4.04949      8.18874      9.50273        -0.002401     -0.009915      0.006120
      5.33395      1.40660      4.68617        -0.009631      0.021086      0.004609
      4.95383      8.76741      0.29444         0.006959      0.005435      0.010604
      3.25868      0.22104      0.22501         0.007313      0.000116      0.003527
     10.53479      4.35187      5.06503        -0.000105      0.003682     -0.010111
      5.37565      6.53355      4.92164         0.009146     -0.006498      0.043975
     -3.23773      7.32596      9.00701        -0.004448     -0.004874      0.005892
      1.47522      4.27427      9.00665         0.006272     -0.007294     -0.015484
      3.95206      4.02605      4.62898        -0.001479     -0.002992      0.006610
      3.79387     11.35768     13.87361        -0.001640     -0.006482      0.007361
      8.74324      8.56157      0.12278         0.000362     -0.006299     -0.003112
      8.63853      0.53845      4.51614        -0.004141     -0.000359     -0.005306
      1.86155     10.47460      9.23061        -0.003445     -0.008179     -0.001041
      2.32958      2.92421     13.97067         0.003216     -0.005009      0.004411
      8.24741      6.20600      4.72002        -0.001615     -0.006901      0.013136
 -----------------------------------------------------------------------------------
    total drift:                                0.979448      0.404425      0.146998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54092958 eV

  energy  without entropy=    -1001.54092958  energy(sigma->0) =    -1001.54092958
 
 d Force = 0.9010350E-02[ 0.148E-03, 0.179E-01]  d Energy = 0.8992059E-02 0.183E-04
 d Force = 0.1754508E+01[ 0.168E+01, 0.183E+01]  d Ewald  = 0.1394062E+01 0.360E+00


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


    POTLOK:  cpu time      2.3229: real time      2.3285


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


 stress matrix after NEB project (eV)
      0.04216     -0.06951     -0.02777
     -0.06722      0.06382      0.10648
     -0.03009      0.10667     -0.17787
  FORCES: max atom, RMS     0.066194    0.019930
  FORCE total and by dimension    0.208075    0.064787
  Stress total and by dimension    0.266887    0.177865


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44299.95 KBytes
  max/ min on nodes  :       1694.84        958.02

    ORTHCH:  cpu time      0.1619: real time      0.1623
    POTLOK:  cpu time      2.3477: real time      2.3533
    EDDIAG:  cpu time      0.4834: real time      0.4846
     LOOP+:  cpu time   1006.0160: real time   1008.5123


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




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


    TRIAL :  cpu time      2.9164: real time      2.9240
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9238: real time      2.9314

 eigenvalue-minimisations  :  3070
 total energy-change (2. order) : 0.3631012E-02  (-0.8353778E-01)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672400 magnetization      -0.0562146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.78259213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03885783
  PAW double counting   =     84672.03739860   -92104.97942743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.36320944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53729854 eV

  energy without entropy =    -1001.53729854  energy(sigma->0) =    -1001.53729854


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




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


    TRIAL :  cpu time      3.0693: real time      3.0780
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0704: real time      3.0793

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.3858142E-02  (-0.3858141E-02)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672400 magnetization      -0.0562146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.78259213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03885783
  PAW double counting   =     84672.03739860   -92104.97942743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.36706758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54115668 eV

  energy without entropy =    -1001.54115668  energy(sigma->0) =    -1001.54115668


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




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


    TRIAL :  cpu time      3.2788: real time      3.2886
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2797: real time      3.2900

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.2432887E-03  (-0.2432891E-03)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672400 magnetization      -0.0562146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.78259213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03885783
  PAW double counting   =     84672.03739860   -92104.97942743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.36731087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54139997 eV

  energy without entropy =    -1001.54139997  energy(sigma->0) =    -1001.54139997


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




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


    TRIAL :  cpu time      3.2924: real time      3.3019
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2936: real time      3.3033

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.2211652E-04  (-0.2211645E-04)
 number of electron     770.9999938 magnetization      -1.0000000
 augmentation part      164.0672400 magnetization      -0.0562146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.78259213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03885783
  PAW double counting   =     84672.03739860   -92104.97942743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.36733299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142208 eV

  energy without entropy =    -1001.54142208  energy(sigma->0) =    -1001.54142208


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




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


    TRIAL :  cpu time      3.2036: real time      3.2126
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      3.3483: real time      3.3599

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.3281762E-05  (-0.3280819E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0700322 magnetization      -0.0562090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.78259213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03885783
  PAW double counting   =     84672.03739860   -92104.97942743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.36733627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142537 eV

  energy without entropy =    -1001.54142537  energy(sigma->0) =    -1001.54142537


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




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


    POTLOK:  cpu time      0.4420: real time      0.4433
    SETDIJ:  cpu time      1.7948: real time      1.7999
    TRIAL :  cpu time      1.7700: real time      1.7752
    CORREC:  cpu time      3.2264: real time      3.2346
    CHARGE:  cpu time      0.1669: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.4013: real time      7.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8020387E-03  (-0.6075551E-04)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0717278 magnetization      -0.0562107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.31292532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93886355
  PAW double counting   =     84675.87913525   -92108.94170587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.61566497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54062333 eV

  energy without entropy =    -1001.54062333  energy(sigma->0) =    -1001.54062333


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




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


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.8758: real time      1.8803
    TRIAL :  cpu time      1.7426: real time      1.7470
    CORREC:  cpu time      3.1993: real time      3.2072
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.4144: real time      7.4339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6233898E-04  (-0.2216752E-03)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0705974 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.75668462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96034528
  PAW double counting   =     84675.96097635   -92109.18183695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.03515976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54068567 eV

  energy without entropy =    -1001.54068567  energy(sigma->0) =    -1001.54068567


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




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


    POTLOK:  cpu time      0.4938: real time      0.4950
    SETDIJ:  cpu time      1.9112: real time      1.9158
    TRIAL :  cpu time      1.7390: real time      1.7434
    CORREC:  cpu time      3.2059: real time      3.2137
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4934: real time      7.5117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2136139E-03  (-0.5392763E-04)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0704954 magnetization      -0.0562189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.13920606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99708588
  PAW double counting   =     84674.39018233   -92107.42441593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.87621954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54089928 eV

  energy without entropy =    -1001.54089928  energy(sigma->0) =    -1001.54089928


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




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


    POTLOK:  cpu time      0.4406: real time      0.4416
    SETDIJ:  cpu time      1.9081: real time      1.9126
    TRIAL :  cpu time      1.7662: real time      1.7709
    CORREC:  cpu time      3.1780: real time      3.1859
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4367: real time      7.4555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5736078E-04  (-0.2533000E-04)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0719383 magnetization      -0.0562183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.10993133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00049478
  PAW double counting   =     84673.90537006   -92106.86388243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.98468177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54095664 eV

  energy without entropy =    -1001.54095664  energy(sigma->0) =    -1001.54095664


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




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


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8817: real time      1.8862
    TRIAL :  cpu time      1.7391: real time      1.7434
    CORREC:  cpu time      3.2686: real time      3.2768
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.4783: real time      7.4973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2571520E-04  (-0.2069810E-04)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0728911 magnetization      -0.0562198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.24650123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00635313
  PAW double counting   =     84673.95508520   -92107.00022868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.76736482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54098236 eV

  energy without entropy =    -1001.54098236  energy(sigma->0) =    -1001.54098236


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




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


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8889: real time      1.8934
    TRIAL :  cpu time      1.7515: real time      1.7559
    CORREC:  cpu time      3.1990: real time      3.2069
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.4685: real time      7.4874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875185E-04  (-0.1707659E-04)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0727068 magnetization      -0.0562216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.21087659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00373836
  PAW double counting   =     84674.00573528   -92107.08714907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.76412312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54100111 eV

  energy without entropy =    -1001.54100111  energy(sigma->0) =    -1001.54100111


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.9265: real time      1.9311
    TRIAL :  cpu time      1.7445: real time      1.7490
    CORREC:  cpu time      3.1854: real time      3.1933
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4653: real time      7.4838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287067E-04  (-0.5970115E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0724877 magnetization      -0.0562219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.07159992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99696341
  PAW double counting   =     84674.00193854   -92107.05008638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.92990365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54101398 eV

  energy without entropy =    -1001.54101398  energy(sigma->0) =    -1001.54101398


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




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


    POTLOK:  cpu time      0.4406: real time      0.4417
    SETDIJ:  cpu time      1.8672: real time      1.8716
    TRIAL :  cpu time      1.8251: real time      1.8298
    CORREC:  cpu time      3.1993: real time      3.2073
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4757: real time      7.4948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1756009E-05  (-0.3645828E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0722266 magnetization      -0.0562231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.05174933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99539810
  PAW double counting   =     84674.08484559   -92107.13245522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.94872891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54101573 eV

  energy without entropy =    -1001.54101573  energy(sigma->0) =    -1001.54101573


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




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


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.8839: real time      1.8884
    TRIAL :  cpu time      1.7458: real time      1.7502
    CORREC:  cpu time      3.2087: real time      3.2167
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4339: real time      7.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314264E-05  (-0.2535788E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0718607 magnetization      -0.0562246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.06688421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99561939
  PAW double counting   =     84674.15919737   -92107.21032996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.93029468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54101805 eV

  energy without entropy =    -1001.54101805  energy(sigma->0) =    -1001.54101805


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




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


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.8759: real time      1.8804
    TRIAL :  cpu time      1.7735: real time      1.7780
    CORREC:  cpu time      3.2257: real time      3.2338
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.5111: real time      7.5301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704553E-05  (-0.2209291E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0717024 magnetization      -0.0562261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.04132465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99429445
  PAW double counting   =     84674.18414964   -92107.22102704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.96878619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54101975 eV

  energy without entropy =    -1001.54101975  energy(sigma->0) =    -1001.54101975


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




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


    POTLOK:  cpu time      0.4974: real time      0.4986
    SETDIJ:  cpu time      1.8746: real time      1.8791
    TRIAL :  cpu time      1.7417: real time      1.7461
    CORREC:  cpu time      3.1966: real time      3.2045
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4540: real time      7.4728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862471E-05  (-0.1985727E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0714708 magnetization      -0.0562286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.04309008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99402868
  PAW double counting   =     84674.23424655   -92107.27335455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.96452624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54102162 eV

  energy without entropy =    -1001.54102162  energy(sigma->0) =    -1001.54102162


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




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


    POTLOK:  cpu time      0.4419: real time      0.4430
    SETDIJ:  cpu time      1.8649: real time      1.8693
    TRIAL :  cpu time      1.7764: real time      1.7809
    CORREC:  cpu time      3.2062: real time      3.2141
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4330: real time      7.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1948822E-05  (-0.1832580E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0713845 magnetization      -0.0562298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.02280942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99292375
  PAW double counting   =     84674.25747822   -92107.28842973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.99186043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54102356 eV

  energy without entropy =    -1001.54102356  energy(sigma->0) =    -1001.54102356


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




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


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.8745: real time      1.8790
    TRIAL :  cpu time      1.7899: real time      1.7946
    CORREC:  cpu time      3.2296: real time      3.2376
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.5046: real time      7.5233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010202E-05  (-0.1692844E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0712003 magnetization      -0.0562319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.02384046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99267109
  PAW double counting   =     84674.29777407   -92107.33233667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.98696765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54102557 eV

  energy without entropy =    -1001.54102557  energy(sigma->0) =    -1001.54102557


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




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


    POTLOK:  cpu time      0.4648: real time      0.4659
    SETDIJ:  cpu time      1.9075: real time      1.9121
    TRIAL :  cpu time      1.7496: real time      1.7541
    CORREC:  cpu time      3.1942: real time      3.2022
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.4609: real time      7.4793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1974520E-05  (-0.1597739E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0711867 magnetization      -0.0562317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.00272071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99160007
  PAW double counting   =     84674.30922032   -92107.33574225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.01505901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54102755 eV

  energy without entropy =    -1001.54102755  energy(sigma->0) =    -1001.54102755


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




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


    POTLOK:  cpu time      0.5243: real time      0.5256
    SETDIJ:  cpu time      1.8715: real time      1.8760
    TRIAL :  cpu time      1.7484: real time      1.7531
    CORREC:  cpu time      3.1867: real time      3.1945
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4746: real time      7.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1847453E-05  (-0.1201579E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0710782 magnetization      -0.0562329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.01065284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99171762
  PAW double counting   =     84674.34222663   -92107.37552421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.00047063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54102940 eV

  energy without entropy =    -1001.54102940  energy(sigma->0) =    -1001.54102940


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




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


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.8843: real time      1.8888
    TRIAL :  cpu time      1.7815: real time      1.7860
    CORREC:  cpu time      3.1860: real time      3.1938
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4377: real time      7.4563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141176E-05  (-0.2717787E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0708469 magnetization      -0.0562352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99608719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99105843
  PAW double counting   =     84674.33922940   -92107.36611453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.02079068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54103054 eV

  energy without entropy =    -1001.54103054  energy(sigma->0) =    -1001.54103054


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




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


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.9295: real time      1.9341
    TRIAL :  cpu time      1.7431: real time      1.7476
    CORREC:  cpu time      3.1879: real time      3.1956
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.4645: real time      7.4829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3518042E-05  (-0.1273831E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0709345 magnetization      -0.0562345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.97246752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98986394
  PAW double counting   =     84674.35203769   -92107.37043700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.05170519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54103406 eV

  energy without entropy =    -1001.54103406  energy(sigma->0) =    -1001.54103406


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




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


    POTLOK:  cpu time      0.4752: real time      0.4763
    SETDIJ:  cpu time      1.8845: real time      1.8890
    TRIAL :  cpu time      1.7869: real time      1.7915
    CORREC:  cpu time      3.2184: real time      3.2265
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5087: real time      7.5274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283435E-05  (-0.2441452E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0708810 magnetization      -0.0562334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99389239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99066999
  PAW double counting   =     84674.37776051   -92107.40782885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.01941863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54103534 eV

  energy without entropy =    -1001.54103534  energy(sigma->0) =    -1001.54103534


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




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


    POTLOK:  cpu time      0.4979: real time      0.4991
    SETDIJ:  cpu time      1.9707: real time      1.9754
    TRIAL :  cpu time      1.7429: real time      1.7474
    CORREC:  cpu time      3.1852: real time      3.1931
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.5399: real time      7.5589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3404901E-05  (-0.9969594E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0707365 magnetization      -0.0562339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.00297500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99093339
  PAW double counting   =     84674.40014760   -92107.43614362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.00467516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54103874 eV

  energy without entropy =    -1001.54103874  energy(sigma->0) =    -1001.54103874


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




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


    POTLOK:  cpu time      0.4399: real time      0.4409
    SETDIJ:  cpu time      1.8979: real time      1.9024
    TRIAL :  cpu time      1.8233: real time      1.8280
    CORREC:  cpu time      3.2053: real time      3.2131
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.5106: real time      7.5292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9225623E-06  (-0.7559024E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0706073 magnetization      -0.0562341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.97952839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99002846
  PAW double counting   =     84674.37660839   -92107.40018238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.03963979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54103967 eV

  energy without entropy =    -1001.54103967  energy(sigma->0) =    -1001.54103967


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




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


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.8771: real time      1.8816
    TRIAL :  cpu time      1.7429: real time      1.7475
    CORREC:  cpu time      3.2005: real time      3.2085
    CHARGE:  cpu time      0.1699: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      7.4353: real time      7.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8259376E-06  (-0.1010759E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0707310 magnetization      -0.0562357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.96328451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98941999
  PAW double counting   =     84674.35944148   -92107.37391981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06437169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104049 eV

  energy without entropy =    -1001.54104049  energy(sigma->0) =    -1001.54104049


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




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


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      1.9029: real time      1.9074
    TRIAL :  cpu time      1.7581: real time      1.7626
    CORREC:  cpu time      3.2472: real time      3.2553
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.5614: real time      7.5802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076216E-05  (-0.1240702E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0706424 magnetization      -0.0562341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99418137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99064496
  PAW double counting   =     84674.38860460   -92107.41823565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.01954815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104157 eV

  energy without entropy =    -1001.54104157  energy(sigma->0) =    -1001.54104157


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




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


    POTLOK:  cpu time      0.4686: real time      0.4697
    SETDIJ:  cpu time      1.8985: real time      1.9031
    TRIAL :  cpu time      1.7444: real time      1.7489
    CORREC:  cpu time      3.1799: real time      3.1876
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.4357: real time      7.4542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679509E-05  (-0.5026299E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0705389 magnetization      -0.0562333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99381882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99069229
  PAW double counting   =     84674.38359350   -92107.41104961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.02213465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104325 eV

  energy without entropy =    -1001.54104325  energy(sigma->0) =    -1001.54104325


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




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


    POTLOK:  cpu time      0.4429: real time      0.4440
    SETDIJ:  cpu time      1.8890: real time      1.8936
    TRIAL :  cpu time      1.7911: real time      1.7957
    CORREC:  cpu time      3.2228: real time      3.2307
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4895: real time      7.5083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4686008E-06  (-0.4930042E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0704464 magnetization      -0.0562327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.97832592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99011384
  PAW double counting   =     84674.36627757   -92107.38510691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04567634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104372 eV

  energy without entropy =    -1001.54104372  energy(sigma->0) =    -1001.54104372


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




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


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      1.8607: real time      1.8652
    TRIAL :  cpu time      1.7870: real time      1.7916
    CORREC:  cpu time      3.2440: real time      3.2519
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.4860: real time      7.5049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5103648E-06  (-0.6679302E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0705191 magnetization      -0.0562347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.96830526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98976972
  PAW double counting   =     84674.35252500   -92107.36496211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06174561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104423 eV

  energy without entropy =    -1001.54104423  energy(sigma->0) =    -1001.54104423


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




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


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.8775: real time      1.8820
    TRIAL :  cpu time      1.7869: real time      1.7915
    CORREC:  cpu time      3.2075: real time      3.2153
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4588: real time      7.4775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6918272E-06  (-0.9973153E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0705181 magnetization      -0.0562357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98956956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99063547
  PAW double counting   =     84674.36968460   -92107.39171948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.03174999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104492 eV

  energy without entropy =    -1001.54104492  energy(sigma->0) =    -1001.54104492


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




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


    POTLOK:  cpu time      0.5029: real time      0.5041
    SETDIJ:  cpu time      1.9016: real time      1.9062
    TRIAL :  cpu time      1.7476: real time      1.7521
    CORREC:  cpu time      3.2172: real time      3.2251
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.5137: real time      7.5324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092834E-05  (-0.1516799E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0703100 magnetization      -0.0562333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64695.00591437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99135285
  PAW double counting   =     84674.37756696   -92107.40506159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.01066391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104601 eV

  energy without entropy =    -1001.54104601  energy(sigma->0) =    -1001.54104601


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




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


    POTLOK:  cpu time      0.4422: real time      0.4433
    SETDIJ:  cpu time      1.9053: real time      1.9099
    TRIAL :  cpu time      1.7827: real time      1.7872
    CORREC:  cpu time      3.1787: real time      3.1865
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.4527: real time      7.4712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1785884E-05  (-0.2711202E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0702726 magnetization      -0.0562329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99201133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99094640
  PAW double counting   =     84674.35089794   -92107.36677027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.03578457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104780 eV

  energy without entropy =    -1001.54104780  energy(sigma->0) =    -1001.54104780


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4451: real time      0.4462
    SETDIJ:  cpu time      1.8868: real time      1.8914
    TRIAL :  cpu time      1.7763: real time      1.7807
    CORREC:  cpu time      3.1978: real time      3.2057
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.4708: real time      7.4896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2448214E-06  (-0.1915833E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0702272 magnetization      -0.0562326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98750365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99079670
  PAW double counting   =     84674.34484398   -92107.35791805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04294107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104804 eV

  energy without entropy =    -1001.54104804  energy(sigma->0) =    -1001.54104804


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4745: real time      0.4756
    SETDIJ:  cpu time      1.9003: real time      1.9048
    TRIAL :  cpu time      1.7484: real time      1.7529
    CORREC:  cpu time      3.2247: real time      3.2343
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.4948: real time      7.5149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1736335E-06  (-0.1898457E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0702182 magnetization      -0.0562330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98352347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99067753
  PAW double counting   =     84674.33835655   -92107.34849555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04973731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104822 eV

  energy without entropy =    -1001.54104822  energy(sigma->0) =    -1001.54104822


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.9128: real time      1.9173
    TRIAL :  cpu time      1.7377: real time      1.7421
    CORREC:  cpu time      3.1781: real time      3.1860
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4351: real time      7.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050947E-06  (-0.1521254E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0701994 magnetization      -0.0562329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98621494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99079640
  PAW double counting   =     84674.33921216   -92107.34987326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04664282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104842 eV

  energy without entropy =    -1001.54104842  energy(sigma->0) =    -1001.54104842


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4430: real time      0.4441
    SETDIJ:  cpu time      1.8943: real time      1.8988
    TRIAL :  cpu time      1.8068: real time      1.8114
    CORREC:  cpu time      3.1872: real time      3.1950
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4752: real time      7.4937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573499E-06  (-0.1481091E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0701794 magnetization      -0.0562328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98660780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99082677
  PAW double counting   =     84674.33807011   -92107.34819084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04682085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104858 eV

  energy without entropy =    -1001.54104858  energy(sigma->0) =    -1001.54104858


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.8853: real time      1.8898
    TRIAL :  cpu time      1.7592: real time      1.7636
    CORREC:  cpu time      3.2488: real time      3.2568
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.4905: real time      7.5089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636363E-06  (-0.1408319E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0701613 magnetization      -0.0562325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98711341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99085900
  PAW double counting   =     84674.33709700   -92107.34669174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04687363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104874 eV

  energy without entropy =    -1001.54104874  energy(sigma->0) =    -1001.54104874


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4569
    SETDIJ:  cpu time      1.8977: real time      1.9023
    TRIAL :  cpu time      1.7766: real time      1.7811
    CORREC:  cpu time      3.1712: real time      3.1790
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4453: real time      7.4635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455337E-06  (-0.1536092E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0701427 magnetization      -0.0562323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98758904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99089014
  PAW double counting   =     84674.33636128   -92107.34550528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04688002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104889 eV

  energy without entropy =    -1001.54104889  energy(sigma->0) =    -1001.54104889


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.9048: real time      1.9093
    TRIAL :  cpu time      1.7337: real time      1.7381
    CORREC:  cpu time      3.1910: real time      3.1988
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4377: real time      7.4560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579028E-06  (-0.4018425E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0700820 magnetization      -0.0562313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98794969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99091220
  PAW double counting   =     84674.33545042   -92107.34409296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04704305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104905 eV

  energy without entropy =    -1001.54104905  energy(sigma->0) =    -1001.54104905


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4506
    SETDIJ:  cpu time      1.8697: real time      1.8741
    TRIAL :  cpu time      1.7924: real time      1.7968
    CORREC:  cpu time      3.1795: real time      3.1873
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4358: real time      7.4539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5481561E-06  (-0.1343389E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0700653 magnetization      -0.0562311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98934574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99099840
  PAW double counting   =     84674.33298374   -92107.34008609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04727394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104959 eV

  energy without entropy =    -1001.54104959  energy(sigma->0) =    -1001.54104959


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.8741: real time      1.8786
    TRIAL :  cpu time      1.8171: real time      1.8216
    CORREC:  cpu time      3.1881: real time      3.1959
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.4670: real time      7.4854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372100E-06  (-0.1380884E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0700463 magnetization      -0.0562310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.98980825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99102752
  PAW double counting   =     84674.33227224   -92107.33895011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04726518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104973 eV

  energy without entropy =    -1001.54104973  energy(sigma->0) =    -1001.54104973


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4857
    SETDIJ:  cpu time      1.8925: real time      1.8970
    TRIAL :  cpu time      1.7456: real time      1.7501
    CORREC:  cpu time      3.1925: real time      3.2003
    CHARGE:  cpu time      0.1436: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.4598: real time      7.4783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480221E-06  (-0.1275150E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0700308 magnetization      -0.0562309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99020312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99105226
  PAW double counting   =     84674.33140208   -92107.33755363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04742150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54104988 eV

  energy without entropy =    -1001.54104988  energy(sigma->0) =    -1001.54104988


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4451
    SETDIJ:  cpu time      1.8810: real time      1.8854
    TRIAL :  cpu time      1.7334: real time      1.7378
    CORREC:  cpu time      3.1638: real time      3.1716
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3659: real time      7.3840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1288281E-06  (-0.2570100E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0699864 magnetization      -0.0562305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99068914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99108054
  PAW double counting   =     84674.33084527   -92107.33662200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04733872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105001 eV

  energy without entropy =    -1001.54105001  energy(sigma->0) =    -1001.54105001


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8689: real time      1.8733
    TRIAL :  cpu time      1.7787: real time      1.7831
    CORREC:  cpu time      3.1719: real time      3.1797
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4048: real time      7.4231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3171444E-06  (-0.1393038E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0699687 magnetization      -0.0562306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99173521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99114559
  PAW double counting   =     84674.32891948   -92107.33349523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04755899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105032 eV

  energy without entropy =    -1001.54105032  energy(sigma->0) =    -1001.54105032


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.9188: real time      1.9234
    TRIAL :  cpu time      1.8115: real time      1.8161
    CORREC:  cpu time      3.1659: real time      3.1737
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.4840: real time      7.5025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507578E-06  (-0.2265688E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0699238 magnetization      -0.0562307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99224667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99117547
  PAW double counting   =     84674.32819494   -92107.33229734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04755092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105048 eV

  energy without entropy =    -1001.54105048  energy(sigma->0) =    -1001.54105048


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4483
    SETDIJ:  cpu time      1.8866: real time      1.8911
    TRIAL :  cpu time      1.7812: real time      1.7857
    CORREC:  cpu time      3.2276: real time      3.2356
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4867: real time      7.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3330206E-06  (-0.5174519E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698684 magnetization      -0.0562319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99333258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99124388
  PAW double counting   =     84674.32612792   -92107.32895505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04780901
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105081 eV

  energy without entropy =    -1001.54105081  energy(sigma->0) =    -1001.54105081


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4433
    SETDIJ:  cpu time      1.9302: real time      1.9347
    TRIAL :  cpu time      1.7352: real time      1.7397
    CORREC:  cpu time      3.1953: real time      3.2031
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4464: real time      7.4648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2335437E-06  (-0.6082808E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698393 magnetization      -0.0562313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99711981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99145470
  PAW double counting   =     84674.32553297   -92107.32748678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04510616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105104 eV

  energy without entropy =    -1001.54105104  energy(sigma->0) =    -1001.54105104


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.8715: real time      1.8759
    TRIAL :  cpu time      1.8623: real time      1.8670
    CORREC:  cpu time      3.1756: real time      3.1834
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4951: real time      7.5169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5997717E-06  (-0.2412444E-06)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698438 magnetization      -0.0562315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99370944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99130449
  PAW double counting   =     84674.32097217   -92107.32071510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.05057781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105164 eV

  energy without entropy =    -1001.54105164  energy(sigma->0) =    -1001.54105164


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8799: real time      1.8844
    TRIAL :  cpu time      1.7660: real time      1.7705
    CORREC:  cpu time      3.2352: real time      3.2431
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4681: real time      7.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2246525E-06  (-0.3770903E-07)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698303 magnetization      -0.0562314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99682115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99144232
  PAW double counting   =     84674.32358004   -92107.32447599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04645113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105187 eV

  energy without entropy =    -1001.54105187  energy(sigma->0) =    -1001.54105187


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4439
    SETDIJ:  cpu time      1.8957: real time      1.9001
    TRIAL :  cpu time      1.7607: real time      1.7651
    CORREC:  cpu time      3.1845: real time      3.1923
    EDDIAG:  cpu time      0.4987: real time      0.5000
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.9245: real time      7.9441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159788E-07  (-0.7371662E-07)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698154 magnetization      -0.0562312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.91316545
  Ewald energy   TEWEN  =     -5005.67833301
  -Hartree energ DENC   =    -64694.99620204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99142478
  PAW double counting   =     84674.32232428   -92107.32248778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.04778516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54105188 eV

  energy without entropy =    -1001.54105188  energy(sigma->0) =    -1001.54105188


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


  average scaling for gradient   0.2841


 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 -88.1661       2 -54.4744       3 -51.8899       4 -54.7808       5 -55.1364
       6 -50.6787       7 -50.6478       8 -52.1144       9 -50.3840      10-103.7086
      11-105.4279      12-103.8903      13-104.8688      14-105.5336      15-103.9623
      16-105.1740      17-106.4743      18-105.5656      19-105.4120      20-105.5095
      21-105.5525      22-104.2008      23-105.4928      24 -85.2877      25 -85.4680
      26 -86.6509      27 -85.1847      28 -85.3479      29 -86.2032      30 -85.1190
      31 -83.7390      32 -85.8523      33 -85.4182      34 -84.4206      35 -85.4015
      36 -85.7178      37 -86.4043      38-126.1347      39-122.8426      40-125.5819
      41-126.3563      42-125.0278      43-125.5047      44-125.6188      45-125.0427
      46-122.4155      47-123.4790      48-127.8888      49-125.3124      50-126.0131
      51-125.4931      52-125.2683      53-124.8882      54-124.2158      55-123.1211
      56-123.3815      57-122.5466      58-125.3707      59-126.3157      60-127.4683
      61-125.4063      62-125.8625      63-125.4529      64-124.1889      65-125.2768
      66-125.0438      67-125.1760      68-125.6190      69-122.5455      70-125.4187
      71-127.0359      72-122.5573      73-126.3824      74-123.6953      75-123.1101
      76-124.9296      77-126.8680      78-126.6133      79-126.7434      80-122.9628
      81-127.0926      82-124.2550      83-122.6040      84-126.2602      85-123.6830
      86-125.3543      87-126.9217      88-125.3485      89-125.7195      90-123.9653
      91-125.4098      92-123.7655      93-123.0493      94-126.5483      95-127.2889
      96-125.4164      97-125.5374      98-123.9373      99-124.8738     100-126.3668
     101-124.9207     102-126.0743     103-126.8336     104-127.2423     105-122.4044
     106-123.8694     107-125.5772     108-124.6699     109-123.2805
 
 
 
 E-fermi :  -0.8075     XC(G=0):  -6.7301     alpha+bet : -6.1984

 Fermi energy:        -0.8075338917

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0920      1.00000
      2    -140.6339      1.00000
      3    -140.4229      1.00000
      4    -138.0474      1.00000
      5    -137.8145      1.00000
      6    -136.6091      1.00000
      7    -136.5726      1.00000
      8    -136.3179      1.00000
      9    -115.4390      1.00000
     10    -107.2988      1.00000
     11    -106.3898      1.00000
     12    -106.3762      1.00000
     13    -106.3584      1.00000
     14    -106.3342      1.00000
     15    -106.3177      1.00000
     16    -106.2481      1.00000
     17    -106.2370      1.00000
     18    -105.9970      1.00000
     19    -105.6916      1.00000
     20    -105.0228      1.00000
     21    -104.7857      1.00000
     22    -104.7160      1.00000
     23    -104.5315      1.00000
     24     -95.3422      1.00000
     25     -95.3122      1.00000
     26     -95.2848      1.00000
     27     -94.8619      1.00000
     28     -94.8346      1.00000
     29     -94.7620      1.00000
     30     -94.6637      1.00000
     31     -94.6334      1.00000
     32     -94.6305      1.00000
     33     -92.3393      1.00000
     34     -92.2303      1.00000
     35     -92.2172      1.00000
     36     -92.1111      1.00000
     37     -91.9943      1.00000
     38     -91.9791      1.00000
     39     -90.8321      1.00000
     40     -90.8275      1.00000
     41     -90.8185      1.00000
     42     -90.8132      1.00000
     43     -90.7883      1.00000
     44     -90.7581      1.00000
     45     -90.5445      1.00000
     46     -90.5297      1.00000
     47     -90.5241      1.00000
     48     -71.4986      1.00000
     49     -71.3587      1.00000
     50     -71.2600      1.00000
     51     -67.0576      1.00000
     52     -67.0293      1.00000
     53     -66.9948      1.00000
     54     -66.1441      1.00000
     55     -66.1415      1.00000
     56     -66.1348      1.00000
     57     -66.1215      1.00000
     58     -66.1143      1.00000
     59     -66.1086      1.00000
     60     -66.1027      1.00000
     61     -66.0826      1.00000
     62     -66.0780      1.00000
     63     -66.0632      1.00000
     64     -66.0517      1.00000
     65     -66.0498      1.00000
     66     -66.0438      1.00000
     67     -66.0135      1.00000
     68     -66.0063      1.00000
     69     -66.0002      1.00000
     70     -65.9990      1.00000
     71     -65.9947      1.00000
     72     -65.9763      1.00000
     73     -65.9222      1.00000
     74     -65.9147      1.00000
     75     -65.7716      1.00000
     76     -65.7258      1.00000
     77     -65.6785      1.00000
     78     -65.4435      1.00000
     79     -65.4252      1.00000
     80     -65.3913      1.00000
     81     -64.7980      1.00000
     82     -64.7652      1.00000
     83     -64.6890      1.00000
     84     -64.5558      1.00000
     85     -64.5138      1.00000
     86     -64.4953      1.00000
     87     -64.4702      1.00000
     88     -64.4484      1.00000
     89     -64.3858      1.00000
     90     -64.3000      1.00000
     91     -64.2625      1.00000
     92     -64.2166      1.00000
     93     -26.0459      1.00000
     94     -26.0337      1.00000
     95     -25.5106      1.00000
     96     -25.4637      1.00000
     97     -24.9906      1.00000
     98     -24.9710      1.00000
     99     -24.9151      1.00000
    100     -24.8470      1.00000
    101     -24.6926      1.00000
    102     -24.6168      1.00000
    103     -24.4293      1.00000
    104     -24.3025      1.00000
    105     -24.2157      1.00000
    106     -23.7714      1.00000
    107     -23.7409      1.00000
    108     -23.6084      1.00000
    109     -23.3939      1.00000
    110     -23.2800      1.00000
    111     -23.1995      1.00000
    112     -23.1670      1.00000
    113     -23.1421      1.00000
    114     -23.0894      1.00000
    115     -23.0678      1.00000
    116     -23.0373      1.00000
    117     -22.9433      1.00000
    118     -22.8480      1.00000
    119     -22.8176      1.00000
    120     -22.7935      1.00000
    121     -22.6760      1.00000
    122     -22.5995      1.00000
    123     -22.5045      1.00000
    124     -22.3683      1.00000
    125     -22.2727      1.00000
    126     -22.2282      1.00000
    127     -22.1966      1.00000
    128     -22.1223      1.00000
    129     -22.1125      1.00000
    130     -22.1014      1.00000
    131     -22.0209      1.00000
    132     -21.9934      1.00000
    133     -21.9750      1.00000
    134     -21.9605      1.00000
    135     -21.9036      1.00000
    136     -21.8858      1.00000
    137     -21.8604      1.00000
    138     -21.8418      1.00000
    139     -21.6877      1.00000
    140     -21.6415      1.00000
    141     -21.4747      1.00000
    142     -21.3013      1.00000
    143     -21.0989      1.00000
    144     -20.8858      1.00000
    145     -20.7952      1.00000
    146     -20.7229      1.00000
    147     -20.6887      1.00000
    148     -20.5982      1.00000
    149     -20.3812      1.00000
    150     -20.2914      1.00000
    151     -19.9827      1.00000
    152     -19.9723      1.00000
    153     -19.9379      1.00000
    154     -19.8405      1.00000
    155     -19.6065      1.00000
    156     -19.3008      1.00000
    157     -19.2482      1.00000
    158     -19.0625      1.00000
    159     -19.0098      1.00000
    160     -18.9274      1.00000
    161     -18.8340      1.00000
    162     -18.8097      1.00000
    163     -18.6205      1.00000
    164     -18.4764      1.00000
    165     -14.5290      1.00000
    166     -14.4685      1.00000
    167     -13.8690      1.00000
    168     -13.4890      1.00000
    169     -13.0852      1.00000
    170     -12.9054      1.00000
    171     -12.5538      1.00000
    172     -12.4098      1.00000
    173     -12.3311      1.00000
    174     -12.0374      1.00000
    175     -11.9301      1.00000
    176     -11.7092      1.00000
    177     -11.5301      1.00000
    178     -11.2845      1.00000
    179     -11.0481      1.00000
    180     -10.8959      1.00000
    181     -10.8447      1.00000
    182     -10.7504      1.00000
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    186     -10.2741      1.00000
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    190      -9.9360      1.00000
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    386       0.5309      0.00000
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    411       6.0500      0.00000
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    520       9.7650      0.00000
 Fermi energy:        -0.8075338917

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0922      1.00000
      2    -140.7283      1.00000
      3    -140.4229      1.00000
      4    -138.0474      1.00000
      5    -137.8145      1.00000
      6    -136.6091      1.00000
      7    -136.5726      1.00000
      8    -136.3179      1.00000
      9    -115.4465      1.00000
     10    -107.2990      1.00000
     11    -106.3898      1.00000
     12    -106.3762      1.00000
     13    -106.3584      1.00000
     14    -106.3342      1.00000
     15    -106.3177      1.00000
     16    -106.2481      1.00000
     17    -106.2371      1.00000
     18    -105.9970      1.00000
     19    -105.6916      1.00000
     20    -105.0228      1.00000
     21    -104.7857      1.00000
     22    -104.7160      1.00000
     23    -104.5315      1.00000
     24     -95.3425      1.00000
     25     -95.3123      1.00000
     26     -95.2849      1.00000
     27     -94.9852      1.00000
     28     -94.9646      1.00000
     29     -94.9343      1.00000
     30     -94.6637      1.00000
     31     -94.6334      1.00000
     32     -94.6305      1.00000
     33     -92.3393      1.00000
     34     -92.2303      1.00000
     35     -92.2172      1.00000
     36     -92.1111      1.00000
     37     -91.9943      1.00000
     38     -91.9791      1.00000
     39     -90.8321      1.00000
     40     -90.8275      1.00000
     41     -90.8185      1.00000
     42     -90.8132      1.00000
     43     -90.7883      1.00000
     44     -90.7581      1.00000
     45     -90.5445      1.00000
     46     -90.5297      1.00000
     47     -90.5240      1.00000
     48     -71.5062      1.00000
     49     -71.3690      1.00000
     50     -71.2638      1.00000
     51     -67.0580      1.00000
     52     -67.0295      1.00000
     53     -66.9950      1.00000
     54     -66.1441      1.00000
     55     -66.1414      1.00000
     56     -66.1347      1.00000
     57     -66.1215      1.00000
     58     -66.1144      1.00000
     59     -66.1086      1.00000
     60     -66.1027      1.00000
     61     -66.0826      1.00000
     62     -66.0780      1.00000
     63     -66.0632      1.00000
     64     -66.0517      1.00000
     65     -66.0498      1.00000
     66     -66.0438      1.00000
     67     -66.0135      1.00000
     68     -66.0063      1.00000
     69     -66.0002      1.00000
     70     -65.9990      1.00000
     71     -65.9948      1.00000
     72     -65.9764      1.00000
     73     -65.9223      1.00000
     74     -65.9147      1.00000
     75     -65.7716      1.00000
     76     -65.7258      1.00000
     77     -65.6785      1.00000
     78     -65.4435      1.00000
     79     -65.4252      1.00000
     80     -65.3913      1.00000
     81     -64.7980      1.00000
     82     -64.7652      1.00000
     83     -64.6890      1.00000
     84     -64.5558      1.00000
     85     -64.5138      1.00000
     86     -64.4953      1.00000
     87     -64.4702      1.00000
     88     -64.4484      1.00000
     89     -64.3858      1.00000
     90     -64.3000      1.00000
     91     -64.2625      1.00000
     92     -64.2166      1.00000
     93     -26.0779      1.00000
     94     -26.0343      1.00000
     95     -25.5498      1.00000
     96     -25.4666      1.00000
     97     -24.9989      1.00000
     98     -24.9722      1.00000
     99     -24.9673      1.00000
    100     -24.8482      1.00000
    101     -24.6934      1.00000
    102     -24.6169      1.00000
    103     -24.4293      1.00000
    104     -24.3029      1.00000
    105     -24.2532      1.00000
    106     -23.7882      1.00000
    107     -23.7422      1.00000
    108     -23.6301      1.00000
    109     -23.4421      1.00000
    110     -23.2808      1.00000
    111     -23.2015      1.00000
    112     -23.1698      1.00000
    113     -23.1422      1.00000
    114     -23.0900      1.00000
    115     -23.0757      1.00000
    116     -23.0414      1.00000
    117     -22.9451      1.00000
    118     -22.9122      1.00000
    119     -22.8289      1.00000
    120     -22.8058      1.00000
    121     -22.6782      1.00000
    122     -22.5999      1.00000
    123     -22.5045      1.00000
    124     -22.3685      1.00000
    125     -22.2736      1.00000
    126     -22.2308      1.00000
    127     -22.1977      1.00000
    128     -22.1230      1.00000
    129     -22.1127      1.00000
    130     -22.1015      1.00000
    131     -22.0210      1.00000
    132     -21.9941      1.00000
    133     -21.9750      1.00000
    134     -21.9607      1.00000
    135     -21.9036      1.00000
    136     -21.8859      1.00000
    137     -21.8605      1.00000
    138     -21.8418      1.00000
    139     -21.6877      1.00000
    140     -21.6415      1.00000
    141     -21.4748      1.00000
    142     -21.3013      1.00000
    143     -21.0989      1.00000
    144     -20.8858      1.00000
    145     -20.7952      1.00000
    146     -20.7229      1.00000
    147     -20.6887      1.00000
    148     -20.5982      1.00000
    149     -20.3813      1.00000
    150     -20.2916      1.00000
    151     -19.9827      1.00000
    152     -19.9723      1.00000
    153     -19.9379      1.00000
    154     -19.8405      1.00000
    155     -19.6065      1.00000
    156     -19.3010      1.00000
    157     -19.2485      1.00000
    158     -19.0627      1.00000
    159     -19.0099      1.00000
    160     -18.9274      1.00000
    161     -18.8340      1.00000
    162     -18.8097      1.00000
    163     -18.6205      1.00000
    164     -18.4764      1.00000
    165     -14.5889      1.00000
    166     -14.4895      1.00000
    167     -13.9171      1.00000
    168     -13.5164      1.00000
    169     -13.1327      1.00000
    170     -12.9058      1.00000
    171     -12.5543      1.00000
    172     -12.4185      1.00000
    173     -12.3616      1.00000
    174     -12.0456      1.00000
    175     -11.9315      1.00000
    176     -11.7317      1.00000
    177     -11.5440      1.00000
    178     -11.2998      1.00000
    179     -11.0598      1.00000
    180     -10.9056      1.00000
    181     -10.8673      1.00000
    182     -10.7611      1.00000
    183     -10.6252      1.00000
    184     -10.4836      1.00000
    185     -10.3978      1.00000
    186     -10.2878      1.00000
    187     -10.1641      1.00000
    188     -10.0581      1.00000
    189     -10.0200      1.00000
    190      -9.9432      1.00000
    191      -9.8923      1.00000
    192      -9.8160      1.00000
    193      -9.7246      1.00000
    194      -9.6212      1.00000
    195      -9.4773      1.00000
    196      -9.3968      1.00000
    197      -9.3530      1.00000
    198      -9.2318      1.00000
    199      -9.1544      1.00000
    200      -9.0968      1.00000
    201      -9.0124      1.00000
    202      -8.9651      1.00000
    203      -8.9425      1.00000
    204      -8.8744      1.00000
    205      -8.8429      1.00000
    206      -8.7955      1.00000
    207      -8.7123      1.00000
    208      -8.6915      1.00000
    209      -8.6607      1.00000
    210      -8.5517      1.00000
    211      -8.5181      1.00000
    212      -8.4744      1.00000
    213      -8.3450      1.00000
    214      -8.3172      1.00000
    215      -8.2717      1.00000
    216      -8.1553      1.00000
    217      -8.0300      1.00000
    218      -7.9889      1.00000
    219      -7.8897      1.00000
    220      -7.8653      1.00000
    221      -7.8270      1.00000
    222      -7.7898      1.00000
    223      -7.6827      1.00000
    224      -7.6391      1.00000
    225      -7.6075      1.00000
    226      -7.5805      1.00000
    227      -7.5569      1.00000
    228      -7.4318      1.00000
    229      -7.4231      1.00000
    230      -7.3671      1.00000
    231      -7.3138      1.00000
    232      -7.2773      1.00000
    233      -7.1002      1.00000
    234      -7.0212      1.00000
    235      -7.0019      1.00000
    236      -6.9746      1.00000
    237      -6.9331      1.00000
    238      -6.9060      1.00000
    239      -6.8457      1.00000
    240      -6.8202      1.00000
    241      -6.7810      1.00000
    242      -6.7252      1.00000
    243      -6.6328      1.00000
    244      -6.5951      1.00000
    245      -6.5521      1.00000
    246      -6.5111      1.00000
    247      -6.4574      1.00000
    248      -6.4501      1.00000
    249      -6.3943      1.00000
    250      -6.2986      1.00000
    251      -6.2787      1.00000
    252      -6.2386      1.00000
    253      -6.2260      1.00000
    254      -6.1905      1.00000
    255      -6.1692      1.00000
    256      -6.1510      1.00000
    257      -6.0800      1.00000
    258      -6.0728      1.00000
    259      -6.0495      1.00000
    260      -5.9963      1.00000
    261      -5.9643      1.00000
    262      -5.9501      1.00000
    263      -5.9274      1.00000
    264      -5.8856      1.00000
    265      -5.8416      1.00000
    266      -5.8324      1.00000
    267      -5.7697      1.00000
    268      -5.7482      1.00000
    269      -5.7425      1.00000
    270      -5.6949      1.00000
    271      -5.6382      1.00000
    272      -5.6203      1.00000
    273      -5.5904      1.00000
    274      -5.5740      1.00000
    275      -5.5669      1.00000
    276      -5.5283      1.00000
    277      -5.5052      1.00000
    278      -5.4863      1.00000
    279      -5.4844      1.00000
    280      -5.4690      1.00000
    281      -5.4170      1.00000
    282      -5.4009      1.00000
    283      -5.3884      1.00000
    284      -5.3666      1.00000
    285      -5.3467      1.00000
    286      -5.3269      1.00000
    287      -5.2833      1.00000
    288      -5.2688      1.00000
    289      -5.2512      1.00000
    290      -5.2252      1.00000
    291      -5.1725      1.00000
    292      -5.1525      1.00000
    293      -5.1285      1.00000
    294      -5.1035      1.00000
    295      -5.0796      1.00000
    296      -5.0336      1.00000
    297      -5.0127      1.00000
    298      -4.9596      1.00000
    299      -4.9085      1.00000
    300      -4.8959      1.00000
    301      -4.8808      1.00000
    302      -4.8481      1.00000
    303      -4.8406      1.00000
    304      -4.7623      1.00000
    305      -4.7062      1.00000
    306      -4.6702      1.00000
    307      -4.6152      1.00000
    308      -4.5361      1.00000
    309      -4.5069      1.00000
    310      -4.4776      1.00000
    311      -4.4658      1.00000
    312      -4.4147      1.00000
    313      -4.3868      1.00000
    314      -4.3513      1.00000
    315      -4.2858      1.00000
    316      -4.2548      1.00000
    317      -4.2367      1.00000
    318      -4.2020      1.00000
    319      -4.1632      1.00000
    320      -4.1479      1.00000
    321      -4.1077      1.00000
    322      -4.0798      1.00000
    323      -4.0534      1.00000
    324      -4.0369      1.00000
    325      -4.0120      1.00000
    326      -3.9929      1.00000
    327      -3.9549      1.00000
    328      -3.9294      1.00000
    329      -3.9141      1.00000
    330      -3.8783      1.00000
    331      -3.8513      1.00000
    332      -3.8414      1.00000
    333      -3.8259      1.00000
    334      -3.7798      1.00000
    335      -3.7220      1.00000
    336      -3.6926      1.00000
    337      -3.6852      1.00000
    338      -3.6566      1.00000
    339      -3.6300      1.00000
    340      -3.6211      1.00000
    341      -3.5900      1.00000
    342      -3.5511      1.00000
    343      -3.4952      1.00000
    344      -3.4845      1.00000
    345      -3.4195      1.00000
    346      -3.3453      1.00000
    347      -3.3005      1.00000
    348      -3.2453      1.00000
    349      -3.2254      1.00000
    350      -3.1683      1.00000
    351      -3.1411      1.00000
    352      -3.0830      1.00000
    353      -3.0420      1.00000
    354      -3.0101      1.00000
    355      -2.9694      1.00000
    356      -2.9058      1.00000
    357      -2.8944      1.00000
    358      -2.8594      1.00000
    359      -2.7930      1.00000
    360      -2.7833      1.00000
    361      -2.6940      1.00000
    362      -2.6821      1.00000
    363      -2.5689      1.00000
    364      -2.5185      1.00000
    365      -2.5010      1.00000
    366      -2.4672      1.00000
    367      -2.4518      1.00000
    368      -2.3917      1.00000
    369      -2.3576      1.00000
    370      -2.3333      1.00000
    371      -2.2638      1.00000
    372      -2.1586      1.00000
    373      -2.0646      1.00000
    374      -2.0223      1.00000
    375      -1.8763      1.00000
    376      -1.8552      1.00000
    377      -1.8116      1.00000
    378      -1.7375      1.00000
    379      -1.7250      1.00000
    380      -1.6630      1.00000
    381      -1.5873      1.00000
    382      -1.5035      1.00000
    383      -1.4707      1.00000
    384      -1.3389      1.00000
    385      -1.1180      1.00000
    386      -1.1144      1.00000
    387       2.1629      0.00000
    388       3.6553      0.00000
    389       3.7566      0.00000
    390       4.0877      0.00000
    391       4.3025      0.00000
    392       4.4782      0.00000
    393       4.5347      0.00000
    394       4.8154      0.00000
    395       4.9373      0.00000
    396       4.9927      0.00000
    397       5.1015      0.00000
    398       5.1637      0.00000
    399       5.1817      0.00000
    400       5.2553      0.00000
    401       5.4169      0.00000
    402       5.5107      0.00000
    403       5.5969      0.00000
    404       5.6503      0.00000
    405       5.6792      0.00000
    406       5.7370      0.00000
    407       5.8359      0.00000
    408       5.8653      0.00000
    409       5.9098      0.00000
    410       5.9546      0.00000
    411       6.0300      0.00000
    412       6.0887      0.00000
    413       6.0981      0.00000
    414       6.1433      0.00000
    415       6.1654      0.00000
    416       6.1806      0.00000
    417       6.2571      0.00000
    418       6.3600      0.00000
    419       6.3802      0.00000
    420       6.4225      0.00000
    421       6.4438      0.00000
    422       6.4781      0.00000
    423       6.4974      0.00000
    424       6.5862      0.00000
    425       6.6246      0.00000
    426       6.6549      0.00000
    427       6.7350      0.00000
    428       6.7730      0.00000
    429       6.8360      0.00000
    430       6.8978      0.00000
    431       6.9157      0.00000
    432       6.9343      0.00000
    433       6.9666      0.00000
    434       6.9992      0.00000
    435       7.0826      0.00000
    436       7.1245      0.00000
    437       7.1515      0.00000
    438       7.1689      0.00000
    439       7.1747      0.00000
    440       7.2456      0.00000
    441       7.3182      0.00000
    442       7.3265      0.00000
    443       7.3365      0.00000
    444       7.3683      0.00000
    445       7.3964      0.00000
    446       7.4267      0.00000
    447       7.4332      0.00000
    448       7.4917      0.00000
    449       7.5244      0.00000
    450       7.5411      0.00000
    451       7.5807      0.00000
    452       7.5924      0.00000
    453       7.6209      0.00000
    454       7.6575      0.00000
    455       7.6895      0.00000
    456       7.7242      0.00000
    457       7.7636      0.00000
    458       7.7931      0.00000
    459       7.8144      0.00000
    460       7.8422      0.00000
    461       7.8708      0.00000
    462       7.8789      0.00000
    463       7.9360      0.00000
    464       7.9593      0.00000
    465       7.9944      0.00000
    466       8.0156      0.00000
    467       8.0471      0.00000
    468       8.1007      0.00000
    469       8.1189      0.00000
    470       8.1554      0.00000
    471       8.1789      0.00000
    472       8.1848      0.00000
    473       8.2295      0.00000
    474       8.2467      0.00000
    475       8.2683      0.00000
    476       8.3444      0.00000
    477       8.3533      0.00000
    478       8.4208      0.00000
    479       8.4327      0.00000
    480       8.4665      0.00000
    481       8.4929      0.00000
    482       8.5156      0.00000
    483       8.5515      0.00000
    484       8.5848      0.00000
    485       8.6395      0.00000
    486       8.6592      0.00000
    487       8.6767      0.00000
    488       8.6904      0.00000
    489       8.6930      0.00000
    490       8.7551      0.00000
    491       8.7622      0.00000
    492       8.8001      0.00000
    493       8.8157      0.00000
    494       8.9224      0.00000
    495       8.9403      0.00000
    496       8.9493      0.00000
    497       8.9994      0.00000
    498       9.0231      0.00000
    499       9.0625      0.00000
    500       9.1086      0.00000
    501       9.1441      0.00000
    502       9.1595      0.00000
    503       9.1656      0.00000
    504       9.2295      0.00000
    505       9.2331      0.00000
    506       9.2792      0.00000
    507       9.3010      0.00000
    508       9.3477      0.00000
    509       9.4007      0.00000
    510       9.4310      0.00000
    511       9.4696      0.00000
    512       9.5238      0.00000
    513       9.5431      0.00000
    514       9.5782      0.00000
    515       9.5957      0.00000
    516       9.6178      0.00000
    517       9.7136      0.00000
    518       9.7148      0.00000
    519       9.7372      0.00000
    520       9.7520      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.312 -16.513   0.057  -0.054  -0.145   0.049  -0.048
 16.312   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.513  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.057  -0.006   0.015 -74.317   0.009  -0.070 -64.789   0.011
 -0.054   0.006  -0.017   0.009 -74.152   0.008   0.011 -64.636
 -0.145   0.018  -0.039  -0.070   0.008 -74.183  -0.063   0.003
  0.049  -0.004   0.010 -64.789   0.011  -0.063 -56.534   0.012
 -0.048   0.005  -0.009   0.011 -64.636   0.003   0.012 -56.395
 -0.128   0.016  -0.020  -0.063   0.003 -64.668  -0.056   0.001
  0.019  -0.014   0.013   8.084  -0.021  -0.005   4.611  -0.026
 -0.024   0.012   0.002  -0.021   8.062   0.032  -0.026   4.562
 -0.073   0.024   0.009  -0.005   0.032   8.100   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.039  -0.085   0.008
  0.013   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.001  -0.023  -0.032   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.003  -0.038  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.026   0.001   0.023  -0.022
 -0.009   0.000  -0.086   0.014   0.033  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.076   0.020  -0.001   0.069
 -0.041   0.003  -0.047   0.023  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.019  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.018   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.001   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.021
  0.013   0.011   0.005   0.009  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.041  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.313 -16.514   0.056  -0.055  -0.146   0.049  -0.048
 16.313   3.741  -6.541  -0.006   0.006   0.019  -0.004   0.005
-16.514  -6.541  15.578   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.006   0.015 -74.323   0.008  -0.070 -64.793   0.010
 -0.055   0.006  -0.017   0.008 -74.158   0.010   0.010 -64.641
 -0.146   0.019  -0.039  -0.070   0.010 -74.187  -0.063   0.005
  0.049  -0.004   0.010 -64.793   0.010  -0.063 -56.538   0.011
 -0.048   0.005  -0.009   0.010 -64.641   0.005   0.011 -56.399
 -0.128   0.016  -0.020  -0.063   0.005 -64.672  -0.056   0.002
  0.019  -0.014   0.013   8.079  -0.021  -0.005   4.607  -0.026
 -0.024   0.012   0.003  -0.021   8.059   0.032  -0.026   4.560
 -0.074   0.024   0.010  -0.005   0.032   8.096   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.039  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.002  -0.022  -0.032   0.058  -0.020  -0.026
  0.008  -0.017   0.001   0.008  -0.113  -0.051   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.058   0.026  -0.026   0.001   0.023  -0.022
 -0.010   0.001  -0.085   0.014   0.033  -0.045   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.021  -0.000   0.069
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.010   0.022  -0.018  -0.056  -0.008   0.014  -0.047  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.029  -0.005  -0.032   0.029  -0.002  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.001   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.001   0.051   0.187  -0.001  -0.055  -0.201   0.000   0.001   0.005   0.132  -0.138  -0.227   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001   2.318   0.162  -0.137  -0.370  -0.173   0.145   0.009   0.004  -0.003   0.046  -0.028  -0.074   0.094
 -0.000   0.051   0.001   0.162   3.008  -0.081  -0.173  -1.108   0.085   0.004   0.026  -0.001   0.031   0.060   0.080  -0.160
 -0.002   0.187   0.001  -0.137  -0.081   2.762   0.145   0.085  -0.846  -0.003  -0.001   0.021   0.016   0.104   0.081  -0.208
 -0.000  -0.001   0.000  -0.370  -0.173   0.145   0.433   0.185  -0.152  -0.011  -0.004   0.004  -0.050   0.030   0.080  -0.103
  0.001  -0.055  -0.001  -0.173  -1.108   0.085   0.185   1.220  -0.089  -0.004  -0.030   0.001  -0.034  -0.065  -0.087   0.175
  0.002  -0.201  -0.001   0.145   0.085  -0.846  -0.152  -0.089   0.942   0.004   0.001  -0.024  -0.017  -0.113  -0.088   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.050  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.138   0.000  -0.028   0.060   0.104   0.030  -0.065  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.227   0.000  -0.074   0.080   0.081   0.080  -0.087  -0.088  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.208  -0.103   0.175   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.055   0.146  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.005  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.012   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.019   0.014   0.000  -0.001  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.014   0.047   0.053   0.015  -0.051  -0.057  -0.000   0.001   0.001   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.022  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001   0.000  -0.002   0.001  -0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -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      0.2554: real time      0.2560
    STRESS:  cpu time      2.6356: real time      2.6419
    FORCOR:  cpu time      0.4091: real time      0.4100
    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  1008.91317  1008.91317  1008.91317
  Ewald    1571.72330 -3456.89516 -3120.85251  -542.16596  1515.73250 -2640.07723
  Hartree 24369.80905 20138.67208 20186.51595  -534.19154  1345.65010 -2479.54478
  E(xc)   -4578.76383 -4578.42177 -4577.71901    -0.45219     0.18068    -0.29042
  Local  -41333.07449-32090.37171-32451.50267  1074.32896 -2856.00713  5115.55417
  n-local   448.83828   432.14406   421.44903     7.55133    -4.86666     3.90456
  augment  3750.40495  3750.79794  3750.55590    -1.10707    -0.78283     0.53201
  Kinetic 14762.05734 14795.31906 14782.76151    -3.82688     0.08385     0.00168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09223     0.15767     0.12137     0.13666    -0.00949     0.08000
  in kB      -0.06513     0.11134     0.08571     0.09650    -0.00670     0.05649
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.82
      direct lattice vectors                 reciprocal lattice vectors
    13.833998973  0.112781346  0.124027041     0.071944559  0.042135772 -0.000266743
    -6.811417579 11.629125567 -0.158406315    -0.000704845  0.085588909  0.000790116
     0.127331444 -0.128543241 14.037969455    -0.000643592  0.000593522  0.071246646

  length of vectors
    13.835014634 13.478021496 14.039135411     0.083375740  0.085595458  0.071252025


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.731E+03 0.435E+03 -.513E+03   0.726E+03 -.435E+03 0.512E+03   0.560E+01 0.284E+00 0.367E+00
   -.336E+02 0.228E+03 0.225E+03   0.295E+02 -.228E+03 -.223E+03   0.418E+01 0.920E-01 -.130E+01
   -.495E+02 -.280E+03 -.156E+03   0.494E+02 0.291E+03 0.158E+03   0.118E+00 -.107E+02 -.196E+01
   -.646E+03 -.825E+03 0.221E+03   0.648E+03 0.836E+03 -.222E+03   -.151E+01 -.111E+02 0.110E+01
   0.199E+03 0.345E+03 0.230E+02   -.200E+03 -.349E+03 -.267E+02   0.881E+00 0.387E+01 0.372E+01
   -.317E+02 -.321E+03 -.246E+03   0.288E+02 0.320E+03 0.247E+03   0.292E+01 0.880E+00 -.121E+01
   -.296E+03 -.142E+03 0.240E+03   0.298E+03 0.144E+03 -.241E+03   -.229E+01 -.202E+01 0.148E+01
   0.335E+01 0.359E+03 0.332E+03   -.136E+02 -.352E+03 -.322E+03   0.102E+02 -.728E+01 -.969E+01
   -.265E+00 0.294E+03 0.194E+03   0.221E+01 -.292E+03 -.193E+03   -.192E+01 -.149E+01 -.160E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.151E+00 0.666E+01 0.202E+01
   0.483E+02 0.281E+03 0.376E+02   -.355E+02 -.282E+03 -.403E+02   -.128E+02 0.155E+00 0.270E+01
   -.234E+03 -.427E+02 -.210E+03   0.240E+03 0.361E+02 0.209E+03   -.687E+01 0.653E+01 0.194E+01
   0.325E+02 -.274E+03 -.149E+03   -.371E+02 0.270E+03 0.149E+03   0.460E+01 0.386E+01 -.590E-01
   0.239E+03 -.474E+02 0.263E+03   -.239E+03 0.518E+02 -.254E+03   0.598E-01 -.436E+01 -.846E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.145E+01 -.606E+00 0.698E+01
   -.735E+01 0.260E+03 0.273E+03   0.104E+02 -.265E+03 -.276E+03   -.308E+01 0.549E+01 0.258E+01
   -.449E+02 0.139E+03 -.359E+03   0.417E+02 -.145E+03 0.363E+03   0.314E+01 0.633E+01 -.394E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.700E+00 0.397E+01 0.582E+01
   0.278E+03 -.688E+02 0.296E+03   -.277E+03 0.729E+02 -.283E+03   -.183E+01 -.410E+01 -.126E+02
   0.307E+03 -.127E+03 0.190E+03   -.297E+03 0.124E+03 -.199E+03   -.952E+01 0.308E+01 0.865E+01
   0.140E+01 -.300E+03 -.314E+03   -.140E+02 0.303E+03 0.315E+03   0.126E+02 -.322E+01 -.833E+00
   0.173E+03 0.171E+03 -.202E+03   -.174E+03 -.164E+03 0.206E+03   0.147E+01 -.776E+01 -.379E+01
   0.879E+01 -.298E+03 -.297E+03   -.632E+01 0.295E+03 0.284E+03   -.247E+01 0.305E+01 0.124E+02
   0.122E+03 0.590E+02 -.118E+03   -.124E+03 -.576E+02 0.123E+03   0.231E+01 -.146E+01 -.540E+01
   0.973E+02 0.936E+02 -.845E+02   -.939E+02 -.981E+02 0.814E+02   -.357E+01 0.466E+01 0.322E+01
   -.939E+02 -.125E+03 0.141E+02   0.100E+03 0.127E+03 -.187E+02   -.651E+01 -.178E+01 0.494E+01
   0.766E+02 -.129E+03 0.106E+03   -.798E+02 0.131E+03 -.102E+03   0.341E+01 -.263E+01 -.441E+01
   0.955E+02 -.720E+02 0.117E+03   -.964E+02 0.721E+02 -.124E+03   0.915E+00 -.789E-01 0.671E+01
   -.207E+02 0.109E+02 -.199E+03   0.202E+02 -.873E+01 0.205E+03   0.477E+00 -.226E+01 -.629E+01
   -.762E+02 0.124E+03 -.113E+03   0.731E+02 -.123E+03 0.108E+03   0.324E+01 -.109E+01 0.491E+01
   -.808E+02 0.865E+02 -.980E+02   0.800E+02 -.874E+02 0.967E+02   0.855E+00 0.967E+00 0.138E+01
   0.161E+03 0.151E+03 0.170E+03   -.158E+03 -.141E+03 -.166E+03   -.323E+01 -.970E+01 -.383E+01
   -.423E+02 -.593E+02 0.945E+02   0.397E+02 0.629E+02 -.938E+02   0.269E+01 -.383E+01 -.698E+00
   -.113E+03 -.467E+02 0.525E+02   0.114E+03 0.437E+02 -.521E+02   -.109E+01 0.319E+01 -.492E+00
   0.137E+03 -.828E+01 -.993E+02   -.131E+03 0.353E+01 0.981E+02   -.684E+01 0.495E+01 0.124E+01
   0.639E+02 -.960E+02 0.749E+02   -.625E+02 0.954E+02 -.809E+02   -.141E+01 0.724E+00 0.628E+01
   0.875E+02 0.954E+02 -.518E+02   -.856E+02 -.907E+02 0.537E+02   -.205E+01 -.495E+01 -.207E+01
   -.137E+03 0.215E+03 -.134E+03   0.177E+03 -.213E+03 0.135E+03   -.394E+02 -.204E+01 -.183E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.171E+02 0.402E+01
   0.858E+02 -.162E+03 -.353E+03   -.669E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.222E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.425E+01 0.282E+02
   0.294E+03 -.267E+03 0.351E+03   -.285E+03 0.315E+03 -.359E+03   -.895E+01 -.485E+02 0.864E+01
   0.452E+02 -.106E+03 -.285E+03   -.216E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.199E+02
   -.646E+02 -.130E+03 0.228E+03   0.844E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.594E+02 -.200E+03 -.207E+03   -.295E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.602E+01
   0.237E+03 -.235E+03 0.185E+03   -.256E+03 0.252E+03 -.188E+03   0.191E+02 -.176E+02 0.303E+01
   0.143E+03 -.161E+03 0.706E+02   -.155E+03 0.182E+03 -.639E+02   0.117E+02 -.202E+02 -.675E+01
   -.269E+03 0.432E+02 -.456E+02   0.268E+03 -.532E+02 0.655E+02   0.583E+00 0.100E+02 -.200E+02
   -.690E+02 -.104E+03 0.322E+03   0.895E+02 0.893E+02 -.344E+03   -.207E+02 0.145E+02 0.221E+02
   0.140E+03 0.974E+02 -.326E+03   -.170E+03 -.860E+02 0.343E+03   0.297E+02 -.114E+02 -.166E+02
   -.350E+02 0.156E+03 0.311E+03   0.119E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.160E+03 -.396E+03   -.128E+03 -.151E+03 0.425E+03   0.227E+02 -.847E+01 -.287E+02
   -.731E+02 0.475E+02 0.117E+03   0.527E+02 -.522E+02 -.122E+03   0.205E+02 0.465E+01 0.441E+01
   0.892E+02 0.130E+03 -.320E+03   -.106E+03 -.117E+03 0.345E+03   0.165E+02 -.129E+02 -.244E+02
   0.865E+02 0.175E+03 0.456E+03   -.898E+02 -.185E+03 -.481E+03   0.328E+01 0.102E+02 0.248E+02
   -.146E+03 -.893E+02 -.209E+03   0.144E+03 0.884E+02 0.230E+03   0.252E+01 0.902E+00 -.207E+02
   -.246E+02 -.190E+03 -.892E+02   0.179E+02 0.194E+03 0.962E+02   0.680E+01 -.418E+01 -.708E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.136E+03 -.154E+03   0.187E+02 0.295E+02 0.596E+01
   -.924E+01 0.481E+03 -.541E+02   0.222E+02 -.510E+03 0.693E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.176E+03 0.246E+03 -.276E+03   0.148E+02 -.101E+02 0.412E+01
   0.332E+03 0.516E+02 0.969E+02   -.355E+03 -.758E+02 -.922E+02   0.237E+02 0.243E+02 -.467E+01
   -.468E+02 0.339E+03 -.193E+03   0.678E+02 -.360E+03 0.217E+03   -.211E+02 0.215E+02 -.248E+02
   0.357E+03 -.165E+03 -.115E+03   -.380E+03 0.154E+03 0.143E+03   0.226E+02 0.107E+02 -.274E+02
   -.108E+03 0.396E+03 -.153E+02   0.133E+03 -.415E+03 0.277E+02   -.250E+02 0.190E+02 -.124E+02
   0.753E+02 -.411E+03 0.408E+02   -.996E+02 0.426E+03 -.599E+02   0.244E+02 -.153E+02 0.192E+02
   -.356E+03 0.605E+02 -.141E+03   0.382E+03 -.442E+02 0.134E+03   -.265E+02 -.163E+02 0.713E+01
   0.228E+03 -.318E+03 -.788E+02   -.265E+03 0.328E+03 0.801E+02   0.370E+02 -.107E+02 -.126E+01
   0.908E+02 -.363E+03 -.121E+01   -.118E+03 0.380E+03 -.132E+02   0.275E+02 -.163E+02 0.144E+02
   -.351E+03 -.300E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.147E+02 -.186E+02 -.157E+02
   -.309E+03 -.213E+02 -.760E+02   0.335E+03 0.438E+02 0.701E+02   -.254E+02 -.226E+02 0.590E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.119E+03   0.120E+02 0.282E+02 0.127E+02
   0.686E+02 0.221E+03 0.109E+03   -.685E+02 -.227E+03 -.118E+03   -.858E-01 0.680E+01 0.898E+01
   0.524E+02 0.190E+03 0.167E+03   -.743E+02 -.180E+03 -.165E+03   0.220E+02 -.959E+01 -.200E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.985E+01 -.871E+01 -.800E+01
   -.636E+02 -.295E+03 -.459E+03   0.643E+02 0.308E+03 0.483E+03   -.699E+00 -.130E+02 -.234E+02
   0.194E+03 0.173E+03 -.349E+03   -.223E+03 -.159E+03 0.373E+03   0.286E+02 -.140E+02 -.244E+02
   -.101E+03 0.217E+03 0.407E+03   0.916E+02 -.230E+03 -.438E+03   0.950E+01 0.127E+02 0.315E+02
   0.135E+03 -.733E+02 0.393E+03   -.142E+03 0.465E+02 -.418E+03   0.726E+01 0.269E+02 0.260E+02
   0.206E+02 0.315E+03 -.333E+03   -.273E+02 -.316E+03 0.363E+03   0.673E+01 0.110E+01 -.298E+02
   0.392E+02 0.363E+03 0.299E+03   -.398E+02 -.380E+03 -.316E+03   0.607E+00 0.173E+02 0.162E+02
   0.184E+03 0.989E+02 -.275E+03   -.201E+03 -.109E+03 0.308E+03   0.173E+02 0.100E+02 -.322E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.900E+02 -.349E+03   -.173E+02 0.199E+02 0.258E+02
   -.352E+03 -.895E+02 0.447E+03   0.370E+03 0.896E+02 -.471E+03   -.184E+02 -.115E+00 0.239E+02
   -.718E+02 -.127E+03 -.333E+03   0.973E+02 0.127E+03 0.361E+03   -.256E+02 -.382E+00 -.290E+02
   0.896E+02 0.255E+03 0.469E+03   -.971E+02 -.266E+03 -.494E+03   0.753E+01 0.103E+02 0.244E+02
   0.166E+03 -.629E+02 0.302E+03   -.158E+03 0.857E+02 -.318E+03   -.826E+01 -.229E+02 0.156E+02
   -.286E+02 -.169E+02 -.379E+03   0.216E+02 -.328E+01 0.372E+03   0.706E+01 0.202E+02 0.776E+01
   0.269E+03 -.830E+02 0.335E+03   -.271E+03 0.111E+03 -.355E+03   0.176E+01 -.279E+02 0.205E+02
   0.766E+02 0.169E+02 0.295E+03   -.592E+02 0.336E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.233E+02 -.320E+03   0.133E+03 0.296E+01 0.341E+03   0.108E+02 0.204E+02 -.208E+02
   -.241E+03 0.998E+02 -.260E+03   0.242E+03 -.128E+03 0.269E+03   -.523E+00 0.283E+02 -.933E+01
   0.336E+03 -.357E+03 0.136E+03   -.357E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.566E+02   -.117E+03 0.460E+03 -.603E+02   0.129E+01 -.222E+02 0.371E+01
   0.804E+02 0.137E+03 -.191E+03   -.760E+02 -.134E+03 0.185E+03   -.434E+01 -.290E+01 0.600E+01
   -.286E+03 -.160E+03 -.199E+03   0.306E+03 0.160E+03 0.196E+03   -.195E+02 -.243E+00 0.343E+01
   0.140E+03 0.204E+03 -.557E+02   -.147E+03 -.203E+03 0.294E+02   0.795E+01 -.133E+01 0.264E+02
   0.273E+03 0.205E+03 -.106E+03   -.292E+03 -.220E+03 0.854E+02   0.190E+02 0.148E+02 0.209E+02
   -.292E+03 -.394E+02 -.589E+02   0.306E+03 0.472E+02 0.335E+02   -.138E+02 -.777E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.121E+02   -.114E+03 0.200E+03 -.424E+02   0.607E+01 -.185E+01 0.302E+02
   0.307E+03 0.384E+02 0.238E+02   -.322E+03 -.513E+02 0.422E+01   0.153E+02 0.130E+02 -.281E+02
   0.917E+02 0.478E+03 0.456E+02   -.940E+02 -.505E+03 -.246E+02   0.239E+01 0.273E+02 -.211E+02
   0.163E+03 -.829E+01 0.249E+03   -.160E+03 0.111E+02 -.246E+03   -.318E+01 -.280E+01 -.275E+01
   0.289E+03 0.418E+02 0.578E+00   -.316E+03 -.551E+02 -.392E+01   0.266E+02 0.134E+02 0.339E+01
   -.240E+03 0.360E+03 -.849E+02   0.250E+03 -.378E+03 0.924E+02   -.100E+02 0.187E+02 -.755E+01
   -.126E+03 0.533E+03 -.235E+02   0.130E+03 -.560E+03 0.288E+02   -.465E+01 0.277E+02 -.531E+01
   -.976E+02 -.263E+03 0.492E+02   0.104E+03 0.271E+03 -.246E+02   -.691E+01 -.770E+01 -.246E+02
   -.254E+03 -.261E+03 0.778E+02   0.274E+03 0.274E+03 -.568E+02   -.202E+02 -.131E+02 -.211E+02
   0.192E+02 -.621E+02 -.840E+02   -.283E+02 0.539E+02 0.872E+02   0.912E+01 0.822E+01 -.322E+01
 -----------------------------------------------------------------------------------------------
   -.379E+02 -.277E+02 -.142E+02   0.611E-12 0.114E-11 -.199E-12   0.389E+02 0.282E+02 0.144E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71207      5.85322      8.63887         0.005318     -0.001304      0.019248
     -1.44551      5.06103      7.60819         0.035019      0.012553     -0.012441
     -1.56893      2.69951      1.38802        -0.024103      0.024701      0.020022
      4.13672      8.84017      7.99257        -0.002399     -0.009057      0.013078
      3.88788      3.85819      6.20375         0.011563     -0.006923      0.013295
     -1.30511     10.27332     10.75796        -0.006842     -0.008248     -0.014571
      8.50911      6.54734      3.14260         0.007928     -0.027845      0.008070
      8.45587      1.39368      3.16509         0.014365      0.012613      0.020089
      8.57558      8.87630     12.63906         0.017965     -0.010936     -0.033843
     -3.87156     11.38346     12.43997         0.012274     -0.012318      0.019243
      5.54513      8.61982     12.63311         0.013083     -0.005337      0.003842
      8.52050      9.13624      1.70132         0.004157      0.003888     -0.000326
      1.63885      2.78745      1.56470         0.004942     -0.000120      0.011752
     -1.32157      2.53491     12.44690         0.003109     -0.005819     -0.029143
     10.01097      4.06937      3.35785        -0.000974     -0.014382     -0.012179
      5.46415      1.38534      2.92840        -0.054728      0.018456      0.033345
      1.64848      4.93230     10.63986        -0.006822      0.000832      0.020569
      8.57956      1.16491      6.10168        -0.015822      0.005774      0.005516
     -1.34256     10.35622      7.67633        -0.003498     -0.009412     -0.004185
      5.54778      6.61750      3.13186         0.049439      0.012153     -0.019823
      1.65937     10.34764     10.96216        -0.009120      0.011250      0.007950
     -2.78719      7.68690     10.71538        -0.010670      0.008885     -0.007181
      8.51485      6.32996      6.36155        -0.006205     -0.001306      0.009724
     -1.35544      5.04549     10.76941         0.000642      0.022170      0.002304
      5.50967      1.34217      6.17365         0.023787      0.011859     -0.007719
      5.48678      6.46613      6.39784         0.044805     -0.015672      0.143754
     -2.97130      7.61782      7.55854        -0.017497     -0.021930      0.025227
      3.87665      4.07968      3.03397        -0.005921     -0.036719      0.005698
      3.32749      7.69904     10.83116        -0.036712     -0.001660      0.010411
     10.12787      3.89183      6.43599        -0.010275      0.033553     -0.030175
      3.04656      0.10453      1.71750         0.018550      0.017912     -0.001116
      1.47094      4.85863      7.58570         0.011266      0.033216     -0.017157
      1.71115     10.32973      7.73559         0.024776      0.011646      0.016714
      1.93130      2.61963     12.52819        -0.008868      0.019552     -0.018659
      5.34981      9.21552      1.69032        -0.034240     -0.016750     -0.021996
      4.20704     11.44284     12.31329        -0.014253      0.012712     -0.016252
     10.87255      0.20262      1.46613        -0.031007      0.003483     -0.000120
     12.11280      1.06004      1.49045        -0.024021     -0.018479     -0.002214
     -1.37914      8.65261     10.59026        -0.002108      0.001415     -0.000013
      0.07584      5.37978     11.20917         0.013215     -0.004626      0.007705
     -1.97394      6.47610      7.02403         0.003691      0.022093     -0.000663
      1.99258      6.24767      7.49246         0.012265     -0.004526      0.002396
      6.93907      1.64471      6.59842         0.004060     -0.004049     -0.001087
      4.98735     10.18964     12.01391         0.016408     -0.020709     -0.001190
      6.75828      9.69132      1.82312         0.050593      0.021849      0.007870
     -5.27525     10.38717     12.40959        -0.003796     -0.005808      0.002256
      8.70582      2.93180      3.46336         0.003057      0.003663      0.000351
      4.67562      5.16879      6.92262         0.013357      0.017697     -0.001318
      4.77574      2.97755      2.52214        -0.024663      0.042021      0.006425
      2.24701      8.66273     11.22881        -0.001778     -0.012682     -0.008362
      0.34033      9.94595      7.23630        -0.034415     -0.011032     -0.021345
      9.12427      4.84317      7.08959         0.008952     -0.011899      0.003609
      0.40765      2.49611     12.40316        -0.009681     -0.005299     -0.000020
      2.21685      1.29729      2.22252        -0.008135     -0.009906     -0.014051
      7.04727      6.32264      2.43938        -0.009628     -0.002577      0.012706
     11.35448      3.23835      2.70997         0.008559     -0.000467     -0.010931
     -2.52011     10.81686     11.61093         0.000034     -0.004450     -0.014537
     -1.74996      3.62654     11.13315         0.004256     -0.003635     -0.005684
     11.43120      3.93654      7.33288         0.017668      0.006659      0.011977
      4.67484      7.62683      7.02427         0.020748     -0.029728     -0.020015
      4.98131      0.05434      6.75690        -0.003052     -0.002637      0.000987
      4.38770      7.49032     11.87146         0.017689      0.006017      0.025542
      4.90579      8.21521      2.73858        -0.002071     -0.002409      0.020316
      4.41754      0.13325      2.40300        -0.036320     -0.007998     -0.010285
     -4.25428      7.50642      6.74737         0.016726      0.003626      0.000923
      2.41010      3.82255     11.68097        -0.007830      0.006146     -0.015370
      2.42546      3.94451      2.65201         0.014532      0.008548      0.004809
      2.87239     11.45008     11.61098        -0.002084     -0.011986     -0.009218
      8.89192      8.09134      2.99465        -0.006998     -0.015793      0.008419
      2.27873     11.55426      7.06090         0.002024      0.003928     -0.009774
      2.34309      3.86361      6.71405         0.010995     -0.011877     -0.002890
     -4.18231      8.13921     11.51140        -0.014412      0.003474      0.014485
      9.64878      0.78921      2.09582         0.026768     -0.028321     -0.028122
     -0.03547      2.94950      1.64201         0.004969      0.001035     -0.001076
      0.10287     10.64746     11.47851         0.012711     -0.010650      0.006127
     -2.33439      6.05228     11.27397         0.017328     -0.034334     -0.000110
      0.03499      4.70740      6.99199        -0.022556      0.013142     -0.006712
      2.67087      9.12739      7.34216         0.007753     -0.011799     -0.003267
      4.61363      2.53145      6.76092        -0.010875      0.010719      0.016240
      7.11555      8.29344     12.20128        -0.015400      0.000047     -0.000253
      4.36729     10.47627      2.01590        -0.010729      0.030767     -0.000679
      2.58010      1.37949     11.97643         0.004810     -0.016151     -0.008000
      9.61982      5.53582      2.58961        -0.024381      0.024137      0.004677
      6.84235      6.44617      7.03881        -0.047483      0.003823     -0.022043
      7.07150      1.13190      2.42712         0.019828      0.000047     -0.012187
     -2.29473      8.93743      7.26629        -0.001603      0.021067     -0.004801
      2.76421      6.31588     10.39658        -0.014039     -0.018904      0.005707
      4.35759      5.45194      2.64106        -0.038785     -0.005309      0.000634
     11.81320      1.05764     12.20800         0.003241      0.012886      0.004631
     -4.47804     10.48003      1.98272         0.007412     -0.006360     -0.001077
      9.65786      2.46265      6.51743         0.008998     -0.026006      0.010007
     11.88645      3.09515     14.09014        -0.004018      0.007902      0.004030
     -1.34196     10.91903      9.26093         0.011930     -0.006108      0.010236
     -1.30683      5.10972      9.19881         0.011380      0.010210      0.027035
      4.04913      8.18835      9.50319         0.017306      0.020641     -0.051492
      5.33354      1.40781      4.68556        -0.007473      0.015078      0.006605
      4.95433      8.76783      0.29571         0.003297     -0.002153     -0.015784
      3.25923      0.22097      0.22478         0.003865     -0.003514      0.005492
     10.53495      4.35189      5.06487         0.004396     -0.000157      0.001567
      5.37610      6.53341      4.92208         0.000613      0.004593     -0.084963
     -3.23818      7.32632      9.00644        -0.003054     -0.003963     -0.025229
      1.47545      4.27421      9.00486        -0.001046     -0.007876      0.019036
      3.95204      4.02601      4.62938        -0.003882      0.004598     -0.019451
      3.79368     11.35786     13.87243         0.002971      0.004765      0.042467
      8.74341      8.56120      0.12286        -0.006244     -0.004237      0.011342
      8.63864      0.53839      4.51553        -0.004248     -0.001618      0.003197
      1.86118     10.47463      9.22992        -0.006941     -0.007557     -0.009519
      2.32972      2.92444     13.96929         0.006545     -0.004496      0.015519
      8.24750      6.20573      4.72065        -0.004237     -0.001977     -0.044556
 -----------------------------------------------------------------------------------
    total drift:                                1.029800      0.424234      0.157573


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54105188 eV

  energy  without entropy=    -1001.54105188  energy(sigma->0) =    -1001.54105188
 
 d Force = 0.1905959E-03[-0.135E-02, 0.173E-02]  d Energy = 0.1222967E-03 0.683E-04
 d Force =-0.9606492E+00[-0.975E+00,-0.946E+00]  d Ewald  =-0.4863462E+00-0.474E+00


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


    POTLOK:  cpu time      2.3317: real time      2.3373


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


 stress matrix after NEB project (eV)
     -0.09223      0.13440      0.08000
      0.13666      0.15767     -0.00968
      0.07766     -0.00949      0.12137
  FORCES: max atom, RMS     0.151388    0.031915
  FORCE total and by dimension    0.333202    0.143754
  Stress total and by dimension    0.312171    0.157673
 Conjugate gradient step on ions:
 trial-energy change:   -0.000122  1 .order   -0.000196   -0.001762    0.001369
  (g-gl).g = 0.230E-02      g.g   = 0.212E-02  gl.gl    = 0.816E-02
 g(Force)  = 0.209E-02   g(Stress)= 0.315E-04 ortho     =-0.178E-03
 gamma     =   0.28152
 trial     =   0.85113
 opt step  =   0.44885  (harmonic =   0.47892) maximal distance =0.00116454
 next E    = -1001.541383   (d E  =  -0.00045)


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44299.50 KBytes
  max/ min on nodes  :       1695.16        957.62

    ORTHCH:  cpu time      0.1614: real time      0.1618
    POTLOK:  cpu time      2.3344: real time      2.3399
    EDDIAG:  cpu time      0.4850: real time      0.4861
     LOOP+:  cpu time    370.3633: real time    371.3022


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.6951: real time      2.7015
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7025: real time      2.7090

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.4351636E-03  (-0.1875825E-01)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698154 magnetization      -0.0562312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.29872960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96009770
  PAW double counting   =     84674.32186038   -92107.32171950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.45885583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54061670 eV

  energy without entropy =    -1001.54061670  energy(sigma->0) =    -1001.54061670


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




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


    TRIAL :  cpu time      3.0579: real time      3.0651
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0588: real time      3.0666

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.8842065E-03  (-0.8842063E-03)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698154 magnetization      -0.0562312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.29872960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96009770
  PAW double counting   =     84674.32186038   -92107.32171950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.45974003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54150091 eV

  energy without entropy =    -1001.54150091  energy(sigma->0) =    -1001.54150091


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




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


    TRIAL :  cpu time      3.3109: real time      3.3187
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3122: real time      3.3201

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.5343684E-04  (-0.5343536E-04)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698154 magnetization      -0.0562312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.29872960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96009770
  PAW double counting   =     84674.32186038   -92107.32171950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.45979347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54155435 eV

  energy without entropy =    -1001.54155435  energy(sigma->0) =    -1001.54155435


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




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


    TRIAL :  cpu time      3.3010: real time      3.3088
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3019: real time      3.3102

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.4348054E-05  (-0.4349396E-05)
 number of electron     770.9999935 magnetization      -1.0000000
 augmentation part      164.0698154 magnetization      -0.0562312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.29872960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96009770
  PAW double counting   =     84674.32186038   -92107.32171950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.45979782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54155869 eV

  energy without entropy =    -1001.54155869  energy(sigma->0) =    -1001.54155869


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




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


    TRIAL :  cpu time      3.1614: real time      3.1689
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      3.3063: real time      3.3146

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.7421768E-06  (-0.7407106E-06)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0674176 magnetization      -0.0562331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.29872960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96009770
  PAW double counting   =     84674.32186038   -92107.32171950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.45979856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54155944 eV

  energy without entropy =    -1001.54155944  energy(sigma->0) =    -1001.54155944


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




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


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8004: real time      1.8046
    TRIAL :  cpu time      1.7635: real time      1.7680
    CORREC:  cpu time      3.2422: real time      3.2501
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3911: real time      7.4094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2322212E-03  (-0.1150953E-04)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0667957 magnetization      -0.0562330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64695.02616117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00967102
  PAW double counting   =     84672.48279895   -92105.39164464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.87272152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54132722 eV

  energy without entropy =    -1001.54132722  energy(sigma->0) =    -1001.54132722


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




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


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.8771: real time      1.8816
    TRIAL :  cpu time      1.7426: real time      1.7470
    CORREC:  cpu time      3.2025: real time      3.2104
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.4240: real time      7.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067715E-04  (-0.3810994E-04)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0676232 magnetization      -0.0562339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.85141102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00123532
  PAW double counting   =     84672.44682796   -92105.29509227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.09962802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54133789 eV

  energy without entropy =    -1001.54133789  energy(sigma->0) =    -1001.54133789


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




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


    POTLOK:  cpu time      0.4457: real time      0.4467
    SETDIJ:  cpu time      1.8870: real time      1.8915
    TRIAL :  cpu time      1.7681: real time      1.7726
    CORREC:  cpu time      3.1929: real time      3.2008
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4370: real time      7.4553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3767763E-04  (-0.1073462E-04)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0670557 magnetization      -0.0562348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.78474035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99163276
  PAW double counting   =     84673.00443427   -92105.94958472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.05984768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54137557 eV

  energy without entropy =    -1001.54137557  energy(sigma->0) =    -1001.54137557


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




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


    POTLOK:  cpu time      0.4386: real time      0.4396
    SETDIJ:  cpu time      1.8695: real time      1.8740
    TRIAL :  cpu time      1.7920: real time      1.7965
    CORREC:  cpu time      3.2467: real time      3.2547
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4902: real time      7.5088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9133626E-05  (-0.4653158E-05)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0668511 magnetization      -0.0562341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.69302077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98635545
  PAW double counting   =     84673.08342760   -92106.00065375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17422338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54138470 eV

  energy without entropy =    -1001.54138470  energy(sigma->0) =    -1001.54138470


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




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


    POTLOK:  cpu time      0.4820: real time      0.4832
    SETDIJ:  cpu time      1.8723: real time      1.8767
    TRIAL :  cpu time      1.7965: real time      1.8010
    CORREC:  cpu time      3.2449: real time      3.2529
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5395: real time      7.5581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4707908E-05  (-0.6301466E-05)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0661693 magnetization      -0.0562331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.72860107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98734644
  PAW double counting   =     84673.17100001   -92106.09835159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12951334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54138941 eV

  energy without entropy =    -1001.54138941  energy(sigma->0) =    -1001.54138941


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




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


    POTLOK:  cpu time      0.4442: real time      0.4453
    SETDIJ:  cpu time      1.9084: real time      1.9129
    TRIAL :  cpu time      1.7497: real time      1.7542
    CORREC:  cpu time      2.7167: real time      2.7231
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      6.9830: real time      7.0001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5344453E-05  ( 0.2073729E-04)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0664359 magnetization      -0.0562302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.70906347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98618593
  PAW double counting   =     84673.19414149   -92106.09399591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17539294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54139476 eV

  energy without entropy =    -1001.54139476  energy(sigma->0) =    -1001.54139476


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




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


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.8921: real time      1.8966
    TRIAL :  cpu time      1.7942: real time      1.7987
    CORREC:  cpu time      2.7232: real time      2.7297
    CHARGE:  cpu time      0.1729: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      7.0277: real time      7.0447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9992509E-05  ( 0.4098647E-05)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0677180 magnetization      -0.0562200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71270886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98604769
  PAW double counting   =     84673.18625653   -92106.09622980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16150046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54140475 eV

  energy without entropy =    -1001.54140475  energy(sigma->0) =    -1001.54140475


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




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


    POTLOK:  cpu time      0.4425: real time      0.4436
    SETDIJ:  cpu time      1.8909: real time      1.8954
    TRIAL :  cpu time      1.7391: real time      1.7435
    CORREC:  cpu time      3.2245: real time      3.2330
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.4415: real time      7.4603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2306362E-04  (-0.5697944E-05)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675937 magnetization      -0.0562193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.74076279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98649554
  PAW double counting   =     84673.15745070   -92106.11812050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.08322092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142781 eV

  energy without entropy =    -1001.54142781  energy(sigma->0) =    -1001.54142781


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




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


    POTLOK:  cpu time      0.4506: real time      0.4516
    SETDIJ:  cpu time      1.9016: real time      1.9062
    TRIAL :  cpu time      1.7453: real time      1.7497
    CORREC:  cpu time      3.2709: real time      3.2789
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.5434: real time      7.5622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3881461E-05  (-0.7834131E-06)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675898 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71904829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98569193
  PAW double counting   =     84673.13933756   -92106.08658447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11755858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54143169 eV

  energy without entropy =    -1001.54143169  energy(sigma->0) =    -1001.54143169


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




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


    POTLOK:  cpu time      0.5136: real time      0.5149
    SETDIJ:  cpu time      1.8893: real time      1.8938
    TRIAL :  cpu time      1.7434: real time      1.7478
    CORREC:  cpu time      3.2824: real time      3.2905
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5816: real time      7.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5253241E-06  (-0.1666744E-06)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675908 magnetization      -0.0562196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71911660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98568368
  PAW double counting   =     84673.14293790   -92106.08913109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11853519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54143117 eV

  energy without entropy =    -1001.54143117  energy(sigma->0) =    -1001.54143117


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




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


    POTLOK:  cpu time      0.4444: real time      0.4455
    SETDIJ:  cpu time      1.8737: real time      1.8781
    TRIAL :  cpu time      1.7446: real time      1.7490
    CORREC:  cpu time      3.2006: real time      3.2084
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4106: real time      7.4288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5102338E-06  (-0.1091809E-06)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675885 magnetization      -0.0562197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71962319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98568816
  PAW double counting   =     84673.14549209   -92106.09148425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11823361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54143066 eV

  energy without entropy =    -1001.54143066  energy(sigma->0) =    -1001.54143066


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4500: real time      0.4511
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.7507: real time      1.7551
    CORREC:  cpu time      3.2244: real time      3.2323
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4389: real time      7.4573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4155736E-06  (-0.8317336E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675858 magnetization      -0.0562197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71944058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98566874
  PAW double counting   =     84673.14693731   -92106.09248787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11883799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54143024 eV

  energy without entropy =    -1001.54143024  energy(sigma->0) =    -1001.54143024


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      1.8802: real time      1.8848
    TRIAL :  cpu time      1.7402: real time      1.7446
    CORREC:  cpu time      3.2206: real time      3.2285
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4285: real time      7.4469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3287569E-06  (-0.6662239E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675831 magnetization      -0.0562195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71909822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98564496
  PAW double counting   =     84673.14797410   -92106.09307646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11960443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142991 eV

  energy without entropy =    -1001.54142991  energy(sigma->0) =    -1001.54142991


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.8739: real time      1.8784
    TRIAL :  cpu time      1.8608: real time      1.8655
    CORREC:  cpu time      3.2134: real time      3.2212
    CHARGE:  cpu time      0.1735: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      7.5647: real time      7.5834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2571760E-06  (-0.5453616E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675807 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71872464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98562140
  PAW double counting   =     84673.14878836   -92106.09348080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12036412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142966 eV

  energy without entropy =    -1001.54142966  energy(sigma->0) =    -1001.54142966


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4506
    SETDIJ:  cpu time      1.9222: real time      1.9268
    TRIAL :  cpu time      1.7275: real time      1.7319
    CORREC:  cpu time      3.2288: real time      3.2367
    CHARGE:  cpu time      0.1549: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.4839: real time      7.5026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2060697E-06  (-0.4528028E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675785 magnetization      -0.0562191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71836148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98559942
  PAW double counting   =     84673.14945742   -92106.09378713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12106782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142945 eV

  energy without entropy =    -1001.54142945  energy(sigma->0) =    -1001.54142945


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4441
    SETDIJ:  cpu time      1.8971: real time      1.9017
    TRIAL :  cpu time      1.7339: real time      1.7382
    CORREC:  cpu time      3.2126: real time      3.2205
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4313: real time      7.4496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1712324E-06  (-0.3810049E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675765 magnetization      -0.0562189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71802326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98557935
  PAW double counting   =     84673.15001974   -92106.09403176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12170348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142928 eV

  energy without entropy =    -1001.54142928  energy(sigma->0) =    -1001.54142928


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4430: real time      0.4441
    SETDIJ:  cpu time      1.8748: real time      1.8792
    TRIAL :  cpu time      1.7353: real time      1.7396
    CORREC:  cpu time      3.2938: real time      3.3018
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4903: real time      7.5086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1458684E-06  (-0.3250932E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675747 magnetization      -0.0562187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71771242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98556107
  PAW double counting   =     84673.15050064   -92106.09423329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12227527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142913 eV

  energy without entropy =    -1001.54142913  energy(sigma->0) =    -1001.54142913


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4428
    SETDIJ:  cpu time      1.8773: real time      1.8818
    TRIAL :  cpu time      1.7478: real time      1.7523
    CORREC:  cpu time      3.1633: real time      3.1710
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3731: real time      7.3917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1255248E-06  (-0.2832209E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675731 magnetization      -0.0562185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71742777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98554441
  PAW double counting   =     84673.15091758   -92106.09440312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12279025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142901 eV

  energy without entropy =    -1001.54142901  energy(sigma->0) =    -1001.54142901


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4725
    SETDIJ:  cpu time      1.8504: real time      1.8548
    TRIAL :  cpu time      1.7317: real time      1.7361
    CORREC:  cpu time      3.1652: real time      3.1730
    CHARGE:  cpu time      0.1722: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      7.3918: real time      7.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1074222E-06  (-0.2496863E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675717 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71716835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98552925
  PAW double counting   =     84673.15128811   -92106.09455735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12325071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142890 eV

  energy without entropy =    -1001.54142890  energy(sigma->0) =    -1001.54142890


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.8798: real time      1.8842
    TRIAL :  cpu time      1.7357: real time      1.7401
    CORREC:  cpu time      3.1998: real time      3.2077
    EDDIAG:  cpu time      0.4838: real time      0.4849
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.9047: real time      7.9244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9212818E-07  (-0.2217334E-07)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675704 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.89172461
  Ewald energy   TEWEN  =     -5005.91183607
  -Hartree energ DENC   =    -64694.71693125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98551540
  PAW double counting   =     84673.15162087   -92106.09469899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.12366498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54142881 eV

  energy without entropy =    -1001.54142881  energy(sigma->0) =    -1001.54142881


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


  average scaling for gradient   0.3795


 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 -88.1684       2 -54.4734       3 -51.8899       4 -54.7814       5 -55.1386
       6 -50.6795       7 -50.6436       8 -52.1148       9 -50.3825      10-103.7088
      11-105.4249      12-103.8868      13-104.8678      14-105.5331      15-103.9651
      16-105.1773      17-106.4710      18-105.5641      19-105.4104      20-105.5085
      21-105.5547      22-104.2061      23-105.5007      24 -85.2870      25 -85.4703
      26 -86.6520      27 -85.1857      28 -85.3472      29 -86.2046      30 -85.1196
      31 -83.7386      32 -85.8529      33 -85.4192      34 -84.4200      35 -85.4006
      36 -85.7186      37 -86.3998      38-126.1282      39-122.8446      40-125.5834
      41-126.3566      42-125.0294      43-125.5100      44-125.6176      45-125.0382
      46-122.4142      47-123.4801      48-127.8944      49-125.3170      50-126.0131
      51-125.4912      52-125.2694      53-124.8873      54-124.2181      55-123.1200
      56-123.3845      57-122.5462      58-125.3706      59-126.3107      60-127.4720
      61-125.4068      62-125.8613      63-125.4494      64-124.1901      65-125.2775
      66-125.0456      67-125.1775      68-125.6214      69-122.5436      70-125.4196
      71-127.0356      72-122.5611      73-126.3815      74-123.6941      75-123.1114
      76-124.9285      77-126.8670      78-126.6137      79-126.7463      80-122.9626
      81-127.0902      82-124.2514      83-122.6063      84-126.2672      85-123.6782
      86-125.3535      87-126.9230      88-125.3429      89-125.7197      90-123.9637
      91-125.4080      92-123.7635      93-123.0508      94-126.5473      95-127.2877
      96-125.4195      97-125.5391      98-123.9383      99-124.8772     100-126.3575
     101-124.9251     102-126.0732     103-126.8374     104-127.2407     105-122.4031
     106-123.8695     107-125.5787     108-124.6671     109-123.2829
 
 
 
 E-fermi :  -0.8079     XC(G=0):  -6.7300     alpha+bet : -6.1983

 Fermi energy:        -0.8078837096

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0942      1.00000
      2    -140.6343      1.00000
      3    -140.4220      1.00000
      4    -138.0480      1.00000
      5    -137.8145      1.00000
      6    -136.6099      1.00000
      7    -136.5680      1.00000
      8    -136.3163      1.00000
      9    -115.4413      1.00000
     10    -107.2955      1.00000
     11    -106.3883      1.00000
     12    -106.3784      1.00000
     13    -106.3579      1.00000
     14    -106.3333      1.00000
     15    -106.3257      1.00000
     16    -106.2449      1.00000
     17    -106.2354      1.00000
     18    -106.0004      1.00000
     19    -105.6906      1.00000
     20    -105.0281      1.00000
     21    -104.7884      1.00000
     22    -104.7124      1.00000
     23    -104.5317      1.00000
     24     -95.3443      1.00000
     25     -95.3143      1.00000
     26     -95.2869      1.00000
     27     -94.8624      1.00000
     28     -94.8350      1.00000
     29     -94.7625      1.00000
     30     -94.6628      1.00000
     31     -94.6324      1.00000
     32     -94.6296      1.00000
     33     -92.3399      1.00000
     34     -92.2309      1.00000
     35     -92.2177      1.00000
     36     -92.1112      1.00000
     37     -91.9942      1.00000
     38     -91.9792      1.00000
     39     -90.8328      1.00000
     40     -90.8282      1.00000
     41     -90.8140      1.00000
     42     -90.8138      1.00000
     43     -90.7836      1.00000
     44     -90.7534      1.00000
     45     -90.5428      1.00000
     46     -90.5280      1.00000
     47     -90.5224      1.00000
     48     -71.5008      1.00000
     49     -71.3610      1.00000
     50     -71.2623      1.00000
     51     -67.0543      1.00000
     52     -67.0260      1.00000
     53     -66.9913      1.00000
     54     -66.1464      1.00000
     55     -66.1399      1.00000
     56     -66.1332      1.00000
     57     -66.1238      1.00000
     58     -66.1134      1.00000
     59     -66.1082      1.00000
     60     -66.1022      1.00000
     61     -66.0908      1.00000
     62     -66.0765      1.00000
     63     -66.0623      1.00000
     64     -66.0598      1.00000
     65     -66.0493      1.00000
     66     -66.0461      1.00000
     67     -66.0103      1.00000
     68     -66.0070      1.00000
     69     -66.0054      1.00000
     70     -65.9970      1.00000
     71     -65.9930      1.00000
     72     -65.9746      1.00000
     73     -65.9205      1.00000
     74     -65.9116      1.00000
     75     -65.7749      1.00000
     76     -65.7292      1.00000
     77     -65.6819      1.00000
     78     -65.4425      1.00000
     79     -65.4242      1.00000
     80     -65.3903      1.00000
     81     -64.8034      1.00000
     82     -64.7707      1.00000
     83     -64.6942      1.00000
     84     -64.5587      1.00000
     85     -64.5165      1.00000
     86     -64.4918      1.00000
     87     -64.4729      1.00000
     88     -64.4448      1.00000
     89     -64.3823      1.00000
     90     -64.3003      1.00000
     91     -64.2628      1.00000
     92     -64.2168      1.00000
     93     -26.0497      1.00000
     94     -26.0325      1.00000
     95     -25.5070      1.00000
     96     -25.4619      1.00000
     97     -24.9928      1.00000
     98     -24.9685      1.00000
     99     -24.9142      1.00000
    100     -24.8462      1.00000
    101     -24.6963      1.00000
    102     -24.6149      1.00000
    103     -24.4294      1.00000
    104     -24.3002      1.00000
    105     -24.2205      1.00000
    106     -23.7705      1.00000
    107     -23.7386      1.00000
    108     -23.6075      1.00000
    109     -23.3925      1.00000
    110     -23.2793      1.00000
    111     -23.2012      1.00000
    112     -23.1678      1.00000
    113     -23.1404      1.00000
    114     -23.0857      1.00000
    115     -23.0660      1.00000
    116     -23.0382      1.00000
    117     -22.9439      1.00000
    118     -22.8484      1.00000
    119     -22.8170      1.00000
    120     -22.7950      1.00000
    121     -22.6737      1.00000
    122     -22.5973      1.00000
    123     -22.5029      1.00000
    124     -22.3683      1.00000
    125     -22.2720      1.00000
    126     -22.2278      1.00000
    127     -22.1984      1.00000
    128     -22.1232      1.00000
    129     -22.1132      1.00000
    130     -22.1018      1.00000
    131     -22.0200      1.00000
    132     -21.9951      1.00000
    133     -21.9733      1.00000
    134     -21.9624      1.00000
    135     -21.9083      1.00000
    136     -21.8861      1.00000
    137     -21.8598      1.00000
    138     -21.8352      1.00000
    139     -21.6906      1.00000
    140     -21.6451      1.00000
    141     -21.4756      1.00000
    142     -21.2986      1.00000
    143     -21.0946      1.00000
    144     -20.8841      1.00000
    145     -20.7969      1.00000
    146     -20.7223      1.00000
    147     -20.6889      1.00000
    148     -20.5994      1.00000
    149     -20.3839      1.00000
    150     -20.2928      1.00000
    151     -19.9792      1.00000
    152     -19.9732      1.00000
    153     -19.9360      1.00000
    154     -19.8414      1.00000
    155     -19.6079      1.00000
    156     -19.3021      1.00000
    157     -19.2498      1.00000
    158     -19.0643      1.00000
    159     -19.0115      1.00000
    160     -18.9286      1.00000
    161     -18.8347      1.00000
    162     -18.8102      1.00000
    163     -18.6221      1.00000
    164     -18.4752      1.00000
    165     -14.5285      1.00000
    166     -14.4680      1.00000
    167     -13.8692      1.00000
    168     -13.4889      1.00000
    169     -13.0857      1.00000
    170     -12.9037      1.00000
    171     -12.5545      1.00000
    172     -12.4116      1.00000
    173     -12.3320      1.00000
    174     -12.0370      1.00000
    175     -11.9280      1.00000
    176     -11.7093      1.00000
    177     -11.5310      1.00000
    178     -11.2842      1.00000
    179     -11.0462      1.00000
    180     -10.8944      1.00000
    181     -10.8445      1.00000
    182     -10.7494      1.00000
    183     -10.6191      1.00000
    184     -10.4813      1.00000
    185     -10.3890      1.00000
    186     -10.2734      1.00000
    187     -10.1544      1.00000
    188     -10.0462      1.00000
    189     -10.0125      1.00000
    190      -9.9365      1.00000
    191      -9.8889      1.00000
    192      -9.8137      1.00000
    193      -9.7007      1.00000
    194      -9.6183      1.00000
    195      -9.4729      1.00000
    196      -9.3866      1.00000
    197      -9.3524      1.00000
    198      -9.2291      1.00000
    199      -9.1528      1.00000
    200      -9.0926      1.00000
    201      -9.0073      1.00000
    202      -8.9628      1.00000
    203      -8.9433      1.00000
    204      -8.8684      1.00000
    205      -8.8396      1.00000
    206      -8.7739      1.00000
    207      -8.7051      1.00000
    208      -8.6857      1.00000
    209      -8.6572      1.00000
    210      -8.5480      1.00000
    211      -8.5147      1.00000
    212      -8.4717      1.00000
    213      -8.3416      1.00000
    214      -8.3117      1.00000
    215      -8.2670      1.00000
    216      -8.0906      1.00000
    217      -8.0277      1.00000
    218      -7.9838      1.00000
    219      -7.8887      1.00000
    220      -7.8554      1.00000
    221      -7.7944      1.00000
    222      -7.7599      1.00000
    223      -7.6713      1.00000
    224      -7.6314      1.00000
    225      -7.6008      1.00000
    226      -7.5754      1.00000
    227      -7.5523      1.00000
    228      -7.4255      1.00000
    229      -7.3855      1.00000
    230      -7.3511      1.00000
    231      -7.3123      1.00000
    232      -7.2029      1.00000
    233      -7.0876      1.00000
    234      -7.0073      1.00000
    235      -6.9832      1.00000
    236      -6.9691      1.00000
    237      -6.9219      1.00000
    238      -6.9013      1.00000
    239      -6.8336      1.00000
    240      -6.7972      1.00000
    241      -6.7422      1.00000
    242      -6.7015      1.00000
    243      -6.6258      1.00000
    244      -6.5788      1.00000
    245      -6.5395      1.00000
    246      -6.5012      1.00000
    247      -6.4564      1.00000
    248      -6.4425      1.00000
    249      -6.3699      1.00000
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    251      -6.2756      1.00000
    252      -6.2290      1.00000
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    255      -6.1611      1.00000
    256      -6.1363      1.00000
    257      -6.0788      1.00000
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    259      -6.0352      1.00000
    260      -5.9761      1.00000
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    386       0.5287      0.00000
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    411       6.0489      0.00000
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    414       6.1616      0.00000
    415       6.1858      0.00000
    416       6.1956      0.00000
    417       6.3069      0.00000
    418       6.3692      0.00000
    419       6.4019      0.00000
    420       6.4303      0.00000
    421       6.4504      0.00000
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    443       7.3507      0.00000
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    445       7.3999      0.00000
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    447       7.4479      0.00000
    448       7.5053      0.00000
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    450       7.5530      0.00000
    451       7.5896      0.00000
    452       7.6205      0.00000
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    454       7.6669      0.00000
    455       7.7006      0.00000
    456       7.7349      0.00000
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    477       8.3620      0.00000
    478       8.4258      0.00000
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    480       8.4875      0.00000
    481       8.4991      0.00000
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    518       9.7364      0.00000
    519       9.7554      0.00000
    520       9.7649      0.00000
 Fermi energy:        -0.8078837096

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0943      1.00000
      2    -140.7288      1.00000
      3    -140.4220      1.00000
      4    -138.0480      1.00000
      5    -137.8145      1.00000
      6    -136.6099      1.00000
      7    -136.5680      1.00000
      8    -136.3163      1.00000
      9    -115.4487      1.00000
     10    -107.2956      1.00000
     11    -106.3883      1.00000
     12    -106.3784      1.00000
     13    -106.3579      1.00000
     14    -106.3333      1.00000
     15    -106.3257      1.00000
     16    -106.2450      1.00000
     17    -106.2355      1.00000
     18    -106.0004      1.00000
     19    -105.6906      1.00000
     20    -105.0281      1.00000
     21    -104.7884      1.00000
     22    -104.7124      1.00000
     23    -104.5317      1.00000
     24     -95.3446      1.00000
     25     -95.3144      1.00000
     26     -95.2871      1.00000
     27     -94.9857      1.00000
     28     -94.9650      1.00000
     29     -94.9347      1.00000
     30     -94.6628      1.00000
     31     -94.6324      1.00000
     32     -94.6296      1.00000
     33     -92.3399      1.00000
     34     -92.2309      1.00000
     35     -92.2178      1.00000
     36     -92.1112      1.00000
     37     -91.9942      1.00000
     38     -91.9792      1.00000
     39     -90.8328      1.00000
     40     -90.8282      1.00000
     41     -90.8140      1.00000
     42     -90.8138      1.00000
     43     -90.7836      1.00000
     44     -90.7534      1.00000
     45     -90.5428      1.00000
     46     -90.5280      1.00000
     47     -90.5224      1.00000
     48     -71.5084      1.00000
     49     -71.3713      1.00000
     50     -71.2661      1.00000
     51     -67.0547      1.00000
     52     -67.0262      1.00000
     53     -66.9915      1.00000
     54     -66.1464      1.00000
     55     -66.1399      1.00000
     56     -66.1332      1.00000
     57     -66.1238      1.00000
     58     -66.1135      1.00000
     59     -66.1082      1.00000
     60     -66.1022      1.00000
     61     -66.0908      1.00000
     62     -66.0764      1.00000
     63     -66.0623      1.00000
     64     -66.0598      1.00000
     65     -66.0493      1.00000
     66     -66.0461      1.00000
     67     -66.0104      1.00000
     68     -66.0070      1.00000
     69     -66.0054      1.00000
     70     -65.9970      1.00000
     71     -65.9931      1.00000
     72     -65.9747      1.00000
     73     -65.9207      1.00000
     74     -65.9116      1.00000
     75     -65.7749      1.00000
     76     -65.7292      1.00000
     77     -65.6819      1.00000
     78     -65.4425      1.00000
     79     -65.4242      1.00000
     80     -65.3903      1.00000
     81     -64.8034      1.00000
     82     -64.7707      1.00000
     83     -64.6942      1.00000
     84     -64.5587      1.00000
     85     -64.5165      1.00000
     86     -64.4918      1.00000
     87     -64.4729      1.00000
     88     -64.4448      1.00000
     89     -64.3823      1.00000
     90     -64.3003      1.00000
     91     -64.2628      1.00000
     92     -64.2168      1.00000
     93     -26.0820      1.00000
     94     -26.0329      1.00000
     95     -25.5462      1.00000
     96     -25.4648      1.00000
     97     -25.0005      1.00000
     98     -24.9707      1.00000
     99     -24.9661      1.00000
    100     -24.8473      1.00000
    101     -24.6971      1.00000
    102     -24.6150      1.00000
    103     -24.4294      1.00000
    104     -24.3006      1.00000
    105     -24.2580      1.00000
    106     -23.7872      1.00000
    107     -23.7399      1.00000
    108     -23.6294      1.00000
    109     -23.4406      1.00000
    110     -23.2802      1.00000
    111     -23.2029      1.00000
    112     -23.1707      1.00000
    113     -23.1405      1.00000
    114     -23.0863      1.00000
    115     -23.0744      1.00000
    116     -23.0418      1.00000
    117     -22.9455      1.00000
    118     -22.9120      1.00000
    119     -22.8282      1.00000
    120     -22.8082      1.00000
    121     -22.6759      1.00000
    122     -22.5977      1.00000
    123     -22.5030      1.00000
    124     -22.3685      1.00000
    125     -22.2729      1.00000
    126     -22.2303      1.00000
    127     -22.1995      1.00000
    128     -22.1239      1.00000
    129     -22.1133      1.00000
    130     -22.1019      1.00000
    131     -22.0202      1.00000
    132     -21.9958      1.00000
    133     -21.9734      1.00000
    134     -21.9627      1.00000
    135     -21.9083      1.00000
    136     -21.8862      1.00000
    137     -21.8599      1.00000
    138     -21.8352      1.00000
    139     -21.6906      1.00000
    140     -21.6451      1.00000
    141     -21.4757      1.00000
    142     -21.2986      1.00000
    143     -21.0946      1.00000
    144     -20.8841      1.00000
    145     -20.7969      1.00000
    146     -20.7223      1.00000
    147     -20.6889      1.00000
    148     -20.5994      1.00000
    149     -20.3840      1.00000
    150     -20.2930      1.00000
    151     -19.9792      1.00000
    152     -19.9732      1.00000
    153     -19.9360      1.00000
    154     -19.8414      1.00000
    155     -19.6079      1.00000
    156     -19.3023      1.00000
    157     -19.2501      1.00000
    158     -19.0644      1.00000
    159     -19.0115      1.00000
    160     -18.9286      1.00000
    161     -18.8347      1.00000
    162     -18.8102      1.00000
    163     -18.6221      1.00000
    164     -18.4752      1.00000
    165     -14.5905      1.00000
    166     -14.4869      1.00000
    167     -13.9173      1.00000
    168     -13.5161      1.00000
    169     -13.1333      1.00000
    170     -12.9042      1.00000
    171     -12.5550      1.00000
    172     -12.4201      1.00000
    173     -12.3628      1.00000
    174     -12.0450      1.00000
    175     -11.9294      1.00000
    176     -11.7321      1.00000
    177     -11.5446      1.00000
    178     -11.2996      1.00000
    179     -11.0580      1.00000
    180     -10.9044      1.00000
    181     -10.8666      1.00000
    182     -10.7603      1.00000
    183     -10.6220      1.00000
    184     -10.4836      1.00000
    185     -10.3974      1.00000
    186     -10.2872      1.00000
    187     -10.1665      1.00000
    188     -10.0582      1.00000
    189     -10.0208      1.00000
    190      -9.9436      1.00000
    191      -9.8922      1.00000
    192      -9.8169      1.00000
    193      -9.7240      1.00000
    194      -9.6213      1.00000
    195      -9.4761      1.00000
    196      -9.3973      1.00000
    197      -9.3538      1.00000
    198      -9.2313      1.00000
    199      -9.1556      1.00000
    200      -9.0967      1.00000
    201      -9.0119      1.00000
    202      -8.9648      1.00000
    203      -8.9440      1.00000
    204      -8.8750      1.00000
    205      -8.8420      1.00000
    206      -8.7960      1.00000
    207      -8.7127      1.00000
    208      -8.6926      1.00000
    209      -8.6597      1.00000
    210      -8.5510      1.00000
    211      -8.5172      1.00000
    212      -8.4738      1.00000
    213      -8.3446      1.00000
    214      -8.3164      1.00000
    215      -8.2713      1.00000
    216      -8.1560      1.00000
    217      -8.0297      1.00000
    218      -7.9885      1.00000
    219      -7.8897      1.00000
    220      -7.8650      1.00000
    221      -7.8270      1.00000
    222      -7.7899      1.00000
    223      -7.6825      1.00000
    224      -7.6395      1.00000
    225      -7.6078      1.00000
    226      -7.5795      1.00000
    227      -7.5559      1.00000
    228      -7.4323      1.00000
    229      -7.4238      1.00000
    230      -7.3669      1.00000
    231      -7.3145      1.00000
    232      -7.2804      1.00000
    233      -7.1005      1.00000
    234      -7.0215      1.00000
    235      -7.0023      1.00000
    236      -6.9732      1.00000
    237      -6.9329      1.00000
    238      -6.9058      1.00000
    239      -6.8458      1.00000
    240      -6.8203      1.00000
    241      -6.7804      1.00000
    242      -6.7239      1.00000
    243      -6.6325      1.00000
    244      -6.5960      1.00000
    245      -6.5519      1.00000
    246      -6.5102      1.00000
    247      -6.4573      1.00000
    248      -6.4496      1.00000
    249      -6.3949      1.00000
    250      -6.2991      1.00000
    251      -6.2785      1.00000
    252      -6.2376      1.00000
    253      -6.2262      1.00000
    254      -6.1906      1.00000
    255      -6.1690      1.00000
    256      -6.1503      1.00000
    257      -6.0818      1.00000
    258      -6.0718      1.00000
    259      -6.0499      1.00000
    260      -5.9951      1.00000
    261      -5.9654      1.00000
    262      -5.9512      1.00000
    263      -5.9284      1.00000
    264      -5.8849      1.00000
    265      -5.8417      1.00000
    266      -5.8322      1.00000
    267      -5.7697      1.00000
    268      -5.7483      1.00000
    269      -5.7426      1.00000
    270      -5.6942      1.00000
    271      -5.6382      1.00000
    272      -5.6205      1.00000
    273      -5.5904      1.00000
    274      -5.5737      1.00000
    275      -5.5663      1.00000
    276      -5.5279      1.00000
    277      -5.5050      1.00000
    278      -5.4856      1.00000
    279      -5.4844      1.00000
    280      -5.4694      1.00000
    281      -5.4170      1.00000
    282      -5.3999      1.00000
    283      -5.3890      1.00000
    284      -5.3670      1.00000
    285      -5.3468      1.00000
    286      -5.3271      1.00000
    287      -5.2825      1.00000
    288      -5.2689      1.00000
    289      -5.2509      1.00000
    290      -5.2245      1.00000
    291      -5.1727      1.00000
    292      -5.1523      1.00000
    293      -5.1272      1.00000
    294      -5.1037      1.00000
    295      -5.0792      1.00000
    296      -5.0309      1.00000
    297      -5.0129      1.00000
    298      -4.9606      1.00000
    299      -4.9092      1.00000
    300      -4.8963      1.00000
    301      -4.8823      1.00000
    302      -4.8481      1.00000
    303      -4.8405      1.00000
    304      -4.7608      1.00000
    305      -4.7061      1.00000
    306      -4.6697      1.00000
    307      -4.6151      1.00000
    308      -4.5350      1.00000
    309      -4.5062      1.00000
    310      -4.4777      1.00000
    311      -4.4664      1.00000
    312      -4.4148      1.00000
    313      -4.3870      1.00000
    314      -4.3527      1.00000
    315      -4.2855      1.00000
    316      -4.2553      1.00000
    317      -4.2372      1.00000
    318      -4.2025      1.00000
    319      -4.1622      1.00000
    320      -4.1477      1.00000
    321      -4.1076      1.00000
    322      -4.0800      1.00000
    323      -4.0529      1.00000
    324      -4.0373      1.00000
    325      -4.0122      1.00000
    326      -3.9929      1.00000
    327      -3.9553      1.00000
    328      -3.9300      1.00000
    329      -3.9142      1.00000
    330      -3.8783      1.00000
    331      -3.8531      1.00000
    332      -3.8417      1.00000
    333      -3.8253      1.00000
    334      -3.7800      1.00000
    335      -3.7224      1.00000
    336      -3.6936      1.00000
    337      -3.6857      1.00000
    338      -3.6572      1.00000
    339      -3.6296      1.00000
    340      -3.6226      1.00000
    341      -3.5901      1.00000
    342      -3.5504      1.00000
    343      -3.4954      1.00000
    344      -3.4851      1.00000
    345      -3.4193      1.00000
    346      -3.3458      1.00000
    347      -3.3016      1.00000
    348      -3.2453      1.00000
    349      -3.2245      1.00000
    350      -3.1688      1.00000
    351      -3.1418      1.00000
    352      -3.0824      1.00000
    353      -3.0435      1.00000
    354      -3.0087      1.00000
    355      -2.9685      1.00000
    356      -2.9046      1.00000
    357      -2.8944      1.00000
    358      -2.8602      1.00000
    359      -2.7924      1.00000
    360      -2.7830      1.00000
    361      -2.6952      1.00000
    362      -2.6832      1.00000
    363      -2.5696      1.00000
    364      -2.5194      1.00000
    365      -2.5011      1.00000
    366      -2.4679      1.00000
    367      -2.4534      1.00000
    368      -2.3920      1.00000
    369      -2.3584      1.00000
    370      -2.3345      1.00000
    371      -2.2639      1.00000
    372      -2.1590      1.00000
    373      -2.0667      1.00000
    374      -2.0246      1.00000
    375      -1.8769      1.00000
    376      -1.8574      1.00000
    377      -1.8120      1.00000
    378      -1.7401      1.00000
    379      -1.7266      1.00000
    380      -1.6638      1.00000
    381      -1.5877      1.00000
    382      -1.5040      1.00000
    383      -1.4705      1.00000
    384      -1.3390      1.00000
    385      -1.1202      1.00000
    386      -1.1141      1.00000
    387       2.1615      0.00000
    388       3.6544      0.00000
    389       3.7558      0.00000
    390       4.0858      0.00000
    391       4.3013      0.00000
    392       4.4776      0.00000
    393       4.5341      0.00000
    394       4.8149      0.00000
    395       4.9365      0.00000
    396       4.9919      0.00000
    397       5.1006      0.00000
    398       5.1633      0.00000
    399       5.1818      0.00000
    400       5.2546      0.00000
    401       5.4167      0.00000
    402       5.5112      0.00000
    403       5.5973      0.00000
    404       5.6503      0.00000
    405       5.6791      0.00000
    406       5.7372      0.00000
    407       5.8363      0.00000
    408       5.8652      0.00000
    409       5.9099      0.00000
    410       5.9546      0.00000
    411       6.0293      0.00000
    412       6.0883      0.00000
    413       6.1003      0.00000
    414       6.1433      0.00000
    415       6.1655      0.00000
    416       6.1804      0.00000
    417       6.2573      0.00000
    418       6.3588      0.00000
    419       6.3812      0.00000
    420       6.4227      0.00000
    421       6.4430      0.00000
    422       6.4780      0.00000
    423       6.4973      0.00000
    424       6.5854      0.00000
    425       6.6241      0.00000
    426       6.6541      0.00000
    427       6.7344      0.00000
    428       6.7729      0.00000
    429       6.8359      0.00000
    430       6.8967      0.00000
    431       6.9148      0.00000
    432       6.9334      0.00000
    433       6.9659      0.00000
    434       6.9987      0.00000
    435       7.0824      0.00000
    436       7.1239      0.00000
    437       7.1503      0.00000
    438       7.1689      0.00000
    439       7.1746      0.00000
    440       7.2454      0.00000
    441       7.3176      0.00000
    442       7.3258      0.00000
    443       7.3362      0.00000
    444       7.3677      0.00000
    445       7.3964      0.00000
    446       7.4248      0.00000
    447       7.4313      0.00000
    448       7.4907      0.00000
    449       7.5236      0.00000
    450       7.5409      0.00000
    451       7.5808      0.00000
    452       7.5922      0.00000
    453       7.6203      0.00000
    454       7.6570      0.00000
    455       7.6889      0.00000
    456       7.7241      0.00000
    457       7.7637      0.00000
    458       7.7920      0.00000
    459       7.8133      0.00000
    460       7.8412      0.00000
    461       7.8697      0.00000
    462       7.8780      0.00000
    463       7.9362      0.00000
    464       7.9591      0.00000
    465       7.9935      0.00000
    466       8.0149      0.00000
    467       8.0460      0.00000
    468       8.0999      0.00000
    469       8.1191      0.00000
    470       8.1555      0.00000
    471       8.1781      0.00000
    472       8.1848      0.00000
    473       8.2281      0.00000
    474       8.2462      0.00000
    475       8.2675      0.00000
    476       8.3440      0.00000
    477       8.3532      0.00000
    478       8.4209      0.00000
    479       8.4324      0.00000
    480       8.4665      0.00000
    481       8.4921      0.00000
    482       8.5156      0.00000
    483       8.5502      0.00000
    484       8.5843      0.00000
    485       8.6395      0.00000
    486       8.6586      0.00000
    487       8.6761      0.00000
    488       8.6899      0.00000
    489       8.6923      0.00000
    490       8.7552      0.00000
    491       8.7614      0.00000
    492       8.7995      0.00000
    493       8.8158      0.00000
    494       8.9221      0.00000
    495       8.9402      0.00000
    496       8.9494      0.00000
    497       8.9996      0.00000
    498       9.0229      0.00000
    499       9.0618      0.00000
    500       9.1081      0.00000
    501       9.1435      0.00000
    502       9.1593      0.00000
    503       9.1651      0.00000
    504       9.2293      0.00000
    505       9.2330      0.00000
    506       9.2783      0.00000
    507       9.3003      0.00000
    508       9.3474      0.00000
    509       9.3994      0.00000
    510       9.4307      0.00000
    511       9.4690      0.00000
    512       9.5241      0.00000
    513       9.5430      0.00000
    514       9.5780      0.00000
    515       9.5952      0.00000
    516       9.6179      0.00000
    517       9.7136      0.00000
    518       9.7146      0.00000
    519       9.7375      0.00000
    520       9.7516      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.312 -16.513   0.056  -0.055  -0.145   0.049  -0.048
 16.312   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.513  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.006   0.015 -74.318   0.009  -0.070 -64.790   0.011
 -0.055   0.006  -0.017   0.009 -74.154   0.008   0.011 -64.638
 -0.145   0.018  -0.039  -0.070   0.008 -74.184  -0.063   0.003
  0.049  -0.004   0.010 -64.790   0.011  -0.063 -56.535   0.012
 -0.048   0.005  -0.009   0.011 -64.638   0.003   0.012 -56.396
 -0.127   0.016  -0.020  -0.063   0.003 -64.669  -0.056   0.001
  0.019  -0.013   0.013   8.083  -0.021  -0.005   4.610  -0.026
 -0.024   0.012   0.003  -0.021   8.062   0.032  -0.026   4.562
 -0.073   0.024   0.009  -0.005   0.032   8.099   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.039  -0.084   0.008
  0.012   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.032
  0.064   0.014   0.001  -0.023  -0.033   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.003  -0.037  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.009   0.001  -0.086   0.014   0.034  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.075   0.020  -0.001   0.069
 -0.040   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.018  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.017   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.002   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.021
  0.013   0.011   0.005   0.008  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.041  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.056  -0.055  -0.145   0.049  -0.048
 16.314   3.741  -6.541  -0.005   0.006   0.019  -0.004   0.005
-16.515  -6.541  15.578   0.014  -0.017  -0.039   0.010  -0.009
  0.056  -0.005   0.014 -74.324   0.008  -0.070 -64.795   0.010
 -0.055   0.006  -0.017   0.008 -74.159   0.010   0.010 -64.643
 -0.145   0.019  -0.039  -0.070   0.010 -74.189  -0.063   0.005
  0.049  -0.004   0.010 -64.795   0.010  -0.063 -56.539   0.011
 -0.048   0.005  -0.009   0.010 -64.643   0.005   0.011 -56.400
 -0.127   0.016  -0.020  -0.063   0.005 -64.673  -0.056   0.002
  0.018  -0.014   0.013   8.079  -0.021  -0.005   4.606  -0.026
 -0.025   0.012   0.003  -0.021   8.058   0.032  -0.026   4.559
 -0.074   0.024   0.009  -0.005   0.032   8.095   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.038  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.032
  0.064   0.014   0.002  -0.022  -0.033   0.058  -0.020  -0.026
  0.008  -0.017   0.001   0.008  -0.112  -0.051   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.010   0.001  -0.085   0.014   0.034  -0.044   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.021  -0.000   0.068
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.019  -0.001
 -0.010   0.022  -0.018  -0.056  -0.008   0.014  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.029  -0.005  -0.032   0.029  -0.002  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.002   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.001   0.053   0.186  -0.001  -0.057  -0.200   0.000   0.001   0.005   0.132  -0.138  -0.226   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001   2.318   0.162  -0.137  -0.370  -0.173   0.145   0.009   0.004  -0.003   0.046  -0.027  -0.074   0.094
 -0.000   0.053   0.001   0.162   3.007  -0.081  -0.173  -1.106   0.085   0.004   0.026  -0.001   0.031   0.059   0.080  -0.160
 -0.002   0.186   0.001  -0.137  -0.081   2.762   0.145   0.085  -0.846  -0.003  -0.001   0.021   0.016   0.104   0.082  -0.207
 -0.000  -0.001   0.000  -0.370  -0.173   0.145   0.433   0.185  -0.153  -0.011  -0.004   0.004  -0.049   0.030   0.080  -0.103
  0.001  -0.057  -0.001  -0.173  -1.106   0.085   0.185   1.219  -0.089  -0.004  -0.030   0.001  -0.034  -0.064  -0.087   0.174
  0.002  -0.200  -0.001   0.145   0.085  -0.846  -0.153  -0.089   0.943   0.004   0.001  -0.024  -0.017  -0.113  -0.089   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.138   0.000  -0.027   0.059   0.104   0.030  -0.064  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.226   0.000  -0.074   0.080   0.082   0.080  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.207  -0.103   0.174   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.055   0.146  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.004  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.011   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.018   0.014   0.000  -0.000  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.015   0.046   0.053   0.015  -0.051  -0.058  -0.000   0.001   0.002   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.021  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001  -0.000  -0.002   0.001   0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -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      0.2549: real time      0.2555
    STRESS:  cpu time      2.6740: real time      2.6805
    FORCOR:  cpu time      0.4191: real time      0.4201
    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  1008.89172  1008.89172  1008.89172
  Ewald    1572.12130 -3458.73220 -3119.64708  -541.98349  1516.13355 -2642.58090
  Hartree 24369.81831 20137.69097 20187.20744  -533.56972  1345.74068 -2480.93807
  E(xc)   -4578.75422 -4578.41361 -4577.71565    -0.45187     0.18095    -0.28897
  Local  -41333.41621-32087.52970-32453.16754  1073.46969 -2856.49322  5119.34673
  n-local   448.81033   432.07133   421.38699     7.52520    -4.85207     3.87728
  augment  3750.32852  3750.71131  3750.44698    -1.10431    -0.78797     0.54347
  Kinetic 14762.18917 14795.43525 14782.59986    -3.83497     0.10974     0.06892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01107     0.12507     0.00272     0.05052     0.03167     0.02844
  in kB      -0.00782     0.08832     0.00192     0.03568     0.02236     0.02009
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.86
      direct lattice vectors                 reciprocal lattice vectors
    13.833734970  0.112928242  0.124032740     0.071945482  0.042135310 -0.000265992
    -6.811167091 11.628975901 -0.158631578    -0.000705787  0.085589510  0.000791679
     0.127337092 -0.128803344 14.038634487    -0.000643621  0.000594861  0.071243295

  length of vectors
    13.834751899 13.477768422 14.039802822     0.083376300  0.085596082  0.071248685


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.730E+03 0.434E+03 -.514E+03   0.724E+03 -.435E+03 0.514E+03   0.556E+01 0.302E+00 0.418E+00
   -.334E+02 0.228E+03 0.225E+03   0.293E+02 -.228E+03 -.223E+03   0.417E+01 0.128E+00 -.129E+01
   -.499E+02 -.280E+03 -.156E+03   0.498E+02 0.291E+03 0.158E+03   0.129E+00 -.107E+02 -.194E+01
   -.646E+03 -.825E+03 0.221E+03   0.648E+03 0.837E+03 -.222E+03   -.149E+01 -.111E+02 0.108E+01
   0.199E+03 0.345E+03 0.231E+02   -.200E+03 -.349E+03 -.268E+02   0.907E+00 0.389E+01 0.371E+01
   -.316E+02 -.321E+03 -.246E+03   0.287E+02 0.320E+03 0.247E+03   0.293E+01 0.875E+00 -.121E+01
   -.296E+03 -.142E+03 0.240E+03   0.299E+03 0.144E+03 -.241E+03   -.229E+01 -.202E+01 0.150E+01
   0.352E+01 0.359E+03 0.332E+03   -.138E+02 -.352E+03 -.322E+03   0.103E+02 -.727E+01 -.968E+01
   -.318E+00 0.294E+03 0.194E+03   0.225E+01 -.293E+03 -.193E+03   -.192E+01 -.151E+01 -.159E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.158E+00 0.666E+01 0.199E+01
   0.484E+02 0.282E+03 0.377E+02   -.356E+02 -.282E+03 -.404E+02   -.128E+02 0.159E+00 0.270E+01
   -.234E+03 -.426E+02 -.210E+03   0.241E+03 0.361E+02 0.209E+03   -.685E+01 0.652E+01 0.193E+01
   0.327E+02 -.273E+03 -.149E+03   -.373E+02 0.270E+03 0.149E+03   0.459E+01 0.385E+01 -.742E-01
   0.239E+03 -.475E+02 0.262E+03   -.239E+03 0.518E+02 -.254E+03   0.580E-01 -.436E+01 -.843E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.146E+01 -.588E+00 0.700E+01
   -.773E+01 0.260E+03 0.273E+03   0.108E+02 -.266E+03 -.276E+03   -.304E+01 0.547E+01 0.255E+01
   -.452E+02 0.138E+03 -.358E+03   0.421E+02 -.145E+03 0.362E+03   0.316E+01 0.632E+01 -.396E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.697E+00 0.395E+01 0.582E+01
   0.279E+03 -.690E+02 0.296E+03   -.277E+03 0.731E+02 -.283E+03   -.183E+01 -.407E+01 -.126E+02
   0.307E+03 -.127E+03 0.190E+03   -.297E+03 0.124E+03 -.199E+03   -.958E+01 0.309E+01 0.864E+01
   0.121E+01 -.299E+03 -.314E+03   -.138E+02 0.303E+03 0.315E+03   0.126E+02 -.325E+01 -.851E+00
   0.173E+03 0.172E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.147E+01 -.779E+01 -.378E+01
   0.870E+01 -.298E+03 -.297E+03   -.622E+01 0.295E+03 0.284E+03   -.247E+01 0.305E+01 0.124E+02
   0.122E+03 0.591E+02 -.118E+03   -.124E+03 -.577E+02 0.123E+03   0.233E+01 -.149E+01 -.541E+01
   0.974E+02 0.935E+02 -.846E+02   -.940E+02 -.980E+02 0.815E+02   -.359E+01 0.467E+01 0.322E+01
   -.939E+02 -.125E+03 0.147E+02   0.100E+03 0.127E+03 -.192E+02   -.655E+01 -.179E+01 0.482E+01
   0.765E+02 -.129E+03 0.106E+03   -.798E+02 0.131E+03 -.102E+03   0.343E+01 -.261E+01 -.442E+01
   0.957E+02 -.722E+02 0.117E+03   -.965E+02 0.722E+02 -.124E+03   0.896E+00 -.669E-01 0.671E+01
   -.209E+02 0.110E+02 -.199E+03   0.204E+02 -.885E+01 0.205E+03   0.522E+00 -.226E+01 -.631E+01
   -.762E+02 0.124E+03 -.113E+03   0.731E+02 -.123E+03 0.108E+03   0.324E+01 -.111E+01 0.492E+01
   -.808E+02 0.866E+02 -.979E+02   0.800E+02 -.875E+02 0.966E+02   0.847E+00 0.957E+00 0.137E+01
   0.161E+03 0.151E+03 0.169E+03   -.158E+03 -.142E+03 -.166E+03   -.324E+01 -.974E+01 -.383E+01
   -.423E+02 -.592E+02 0.944E+02   0.397E+02 0.629E+02 -.938E+02   0.267E+01 -.384E+01 -.711E+00
   -.113E+03 -.467E+02 0.525E+02   0.114E+03 0.437E+02 -.521E+02   -.109E+01 0.319E+01 -.493E+00
   0.137E+03 -.824E+01 -.991E+02   -.131E+03 0.348E+01 0.980E+02   -.679E+01 0.497E+01 0.123E+01
   0.638E+02 -.959E+02 0.749E+02   -.625E+02 0.953E+02 -.809E+02   -.141E+01 0.710E+00 0.628E+01
   0.875E+02 0.956E+02 -.517E+02   -.855E+02 -.909E+02 0.536E+02   -.205E+01 -.497E+01 -.208E+01
   -.138E+03 0.215E+03 -.134E+03   0.177E+03 -.213E+03 0.135E+03   -.394E+02 -.205E+01 -.182E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.171E+02 0.401E+01
   0.861E+02 -.162E+03 -.353E+03   -.672E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.221E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.423E+01 0.283E+02
   0.294E+03 -.267E+03 0.351E+03   -.285E+03 0.315E+03 -.359E+03   -.893E+01 -.485E+02 0.864E+01
   0.453E+02 -.106E+03 -.285E+03   -.218E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.198E+02
   -.645E+02 -.130E+03 0.228E+03   0.842E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.598E+02 -.200E+03 -.207E+03   -.299E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.606E+01
   0.237E+03 -.235E+03 0.185E+03   -.256E+03 0.253E+03 -.188E+03   0.191E+02 -.176E+02 0.304E+01
   0.143E+03 -.161E+03 0.705E+02   -.155E+03 0.182E+03 -.638E+02   0.117E+02 -.202E+02 -.675E+01
   -.269E+03 0.436E+02 -.452E+02   0.268E+03 -.536E+02 0.651E+02   0.606E+00 0.100E+02 -.200E+02
   -.691E+02 -.104E+03 0.322E+03   0.898E+02 0.892E+02 -.344E+03   -.207E+02 0.145E+02 0.221E+02
   0.140E+03 0.972E+02 -.326E+03   -.170E+03 -.858E+02 0.343E+03   0.297E+02 -.114E+02 -.166E+02
   -.352E+02 0.156E+03 0.311E+03   0.122E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.160E+03 -.396E+03   -.128E+03 -.151E+03 0.425E+03   0.226E+02 -.846E+01 -.287E+02
   -.731E+02 0.475E+02 0.117E+03   0.527E+02 -.522E+02 -.121E+03   0.205E+02 0.468E+01 0.438E+01
   0.892E+02 0.130E+03 -.320E+03   -.106E+03 -.117E+03 0.345E+03   0.165E+02 -.129E+02 -.244E+02
   0.867E+02 0.175E+03 0.456E+03   -.899E+02 -.185E+03 -.481E+03   0.326E+01 0.102E+02 0.248E+02
   -.146E+03 -.892E+02 -.209E+03   0.144E+03 0.883E+02 0.230E+03   0.253E+01 0.927E+00 -.207E+02
   -.247E+02 -.190E+03 -.893E+02   0.179E+02 0.194E+03 0.963E+02   0.679E+01 -.419E+01 -.710E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.135E+03 -.154E+03   0.187E+02 0.295E+02 0.594E+01
   -.921E+01 0.481E+03 -.541E+02   0.222E+02 -.510E+03 0.694E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.175E+03 0.246E+03 -.276E+03   0.149E+02 -.101E+02 0.413E+01
   0.332E+03 0.516E+02 0.968E+02   -.355E+03 -.759E+02 -.922E+02   0.237E+02 0.243E+02 -.466E+01
   -.465E+02 0.339E+03 -.192E+03   0.675E+02 -.360E+03 0.217E+03   -.211E+02 0.214E+02 -.248E+02
   0.357E+03 -.164E+03 -.115E+03   -.380E+03 0.154E+03 0.143E+03   0.226E+02 0.107E+02 -.275E+02
   -.108E+03 0.396E+03 -.154E+02   0.133E+03 -.415E+03 0.277E+02   -.251E+02 0.190E+02 -.124E+02
   0.755E+02 -.410E+03 0.410E+02   -.998E+02 0.426E+03 -.601E+02   0.244E+02 -.153E+02 0.192E+02
   -.356E+03 0.606E+02 -.141E+03   0.382E+03 -.444E+02 0.134E+03   -.265E+02 -.163E+02 0.714E+01
   0.228E+03 -.318E+03 -.788E+02   -.265E+03 0.329E+03 0.801E+02   0.370E+02 -.107E+02 -.123E+01
   0.907E+02 -.363E+03 -.123E+01   -.118E+03 0.380E+03 -.131E+02   0.275E+02 -.163E+02 0.144E+02
   -.351E+03 -.301E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.146E+02 -.186E+02 -.157E+02
   -.309E+03 -.213E+02 -.760E+02   0.335E+03 0.438E+02 0.701E+02   -.254E+02 -.226E+02 0.591E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.119E+03   0.120E+02 0.282E+02 0.127E+02
   0.683E+02 0.221E+03 0.109E+03   -.682E+02 -.227E+03 -.118E+03   -.745E-01 0.678E+01 0.898E+01
   0.525E+02 0.190E+03 0.167E+03   -.744E+02 -.180E+03 -.165E+03   0.220E+02 -.962E+01 -.200E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.987E+01 -.870E+01 -.797E+01
   -.635E+02 -.295E+03 -.459E+03   0.642E+02 0.308E+03 0.483E+03   -.682E+00 -.130E+02 -.234E+02
   0.195E+03 0.173E+03 -.349E+03   -.223E+03 -.159E+03 0.373E+03   0.286E+02 -.140E+02 -.245E+02
   -.101E+03 0.217E+03 0.407E+03   0.918E+02 -.230E+03 -.438E+03   0.949E+01 0.127E+02 0.315E+02
   0.135E+03 -.733E+02 0.392E+03   -.142E+03 0.465E+02 -.418E+03   0.727E+01 0.269E+02 0.260E+02
   0.206E+02 0.315E+03 -.333E+03   -.274E+02 -.316E+03 0.363E+03   0.678E+01 0.111E+01 -.298E+02
   0.392E+02 0.363E+03 0.299E+03   -.398E+02 -.380E+03 -.316E+03   0.615E+00 0.173E+02 0.162E+02
   0.183E+03 0.991E+02 -.275E+03   -.201E+03 -.109E+03 0.308E+03   0.173E+02 0.100E+02 -.323E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.900E+02 -.349E+03   -.173E+02 0.200E+02 0.258E+02
   -.352E+03 -.892E+02 0.447E+03   0.370E+03 0.893E+02 -.471E+03   -.183E+02 -.125E+00 0.239E+02
   -.723E+02 -.127E+03 -.332E+03   0.978E+02 0.127E+03 0.361E+03   -.256E+02 -.389E+00 -.289E+02
   0.898E+02 0.255E+03 0.469E+03   -.973E+02 -.266E+03 -.494E+03   0.753E+01 0.103E+02 0.244E+02
   0.166E+03 -.626E+02 0.302E+03   -.158E+03 0.854E+02 -.318E+03   -.826E+01 -.229E+02 0.157E+02
   -.290E+02 -.169E+02 -.379E+03   0.219E+02 -.326E+01 0.371E+03   0.709E+01 0.202E+02 0.778E+01
   0.268E+03 -.833E+02 0.335E+03   -.270E+03 0.111E+03 -.355E+03   0.174E+01 -.279E+02 0.205E+02
   0.766E+02 0.169E+02 0.295E+03   -.591E+02 0.327E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.233E+02 -.320E+03   0.133E+03 0.298E+01 0.341E+03   0.109E+02 0.204E+02 -.208E+02
   -.241E+03 0.995E+02 -.260E+03   0.242E+03 -.128E+03 0.269E+03   -.533E+00 0.283E+02 -.935E+01
   0.336E+03 -.357E+03 0.136E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.567E+02   -.117E+03 0.460E+03 -.604E+02   0.130E+01 -.222E+02 0.372E+01
   0.805E+02 0.137E+03 -.191E+03   -.761E+02 -.134E+03 0.185E+03   -.432E+01 -.288E+01 0.600E+01
   -.286E+03 -.160E+03 -.200E+03   0.305E+03 0.160E+03 0.196E+03   -.195E+02 -.265E+00 0.342E+01
   0.139E+03 0.204E+03 -.558E+02   -.147E+03 -.203E+03 0.294E+02   0.792E+01 -.128E+01 0.264E+02
   0.273E+03 0.205E+03 -.107E+03   -.292E+03 -.220E+03 0.857E+02   0.190E+02 0.148E+02 0.209E+02
   -.292E+03 -.395E+02 -.589E+02   0.306E+03 0.472E+02 0.335E+02   -.138E+02 -.776E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.120E+02   -.114E+03 0.200E+03 -.422E+02   0.609E+01 -.187E+01 0.303E+02
   0.307E+03 0.385E+02 0.237E+02   -.322E+03 -.514E+02 0.432E+01   0.153E+02 0.130E+02 -.281E+02
   0.915E+02 0.477E+03 0.457E+02   -.939E+02 -.505E+03 -.246E+02   0.241E+01 0.273E+02 -.211E+02
   0.163E+03 -.841E+01 0.249E+03   -.160E+03 0.112E+02 -.246E+03   -.317E+01 -.283E+01 -.274E+01
   0.289E+03 0.418E+02 0.768E+00   -.316E+03 -.551E+02 -.414E+01   0.266E+02 0.133E+02 0.340E+01
   -.239E+03 0.360E+03 -.848E+02   0.249E+03 -.378E+03 0.923E+02   -.100E+02 0.187E+02 -.756E+01
   -.126E+03 0.533E+03 -.234E+02   0.130E+03 -.560E+03 0.287E+02   -.466E+01 0.277E+02 -.532E+01
   -.977E+02 -.263E+03 0.491E+02   0.105E+03 0.270E+03 -.246E+02   -.691E+01 -.771E+01 -.246E+02
   -.254E+03 -.261E+03 0.779E+02   0.274E+03 0.274E+03 -.569E+02   -.202E+02 -.131E+02 -.211E+02
   0.191E+02 -.621E+02 -.846E+02   -.282E+02 0.539E+02 0.877E+02   0.913E+01 0.822E+01 -.319E+01
 -----------------------------------------------------------------------------------------------
   -.382E+02 -.277E+02 -.141E+02   0.187E-11 0.846E-12 0.121E-11   0.392E+02 0.281E+02 0.142E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71250      5.85301      8.63812         0.001277     -0.003926      0.023904
     -1.44542      5.06072      7.60838         0.018318      0.014790     -0.007337
     -1.56889      2.69971      1.38838        -0.006857      0.008955      0.004220
      4.13696      8.84026      7.99271        -0.006645     -0.009992      0.008592
      3.88816      3.85828      6.20352         0.004941     -0.006879      0.015190
     -1.30498     10.27313     10.75797        -0.008423     -0.005280     -0.004224
      8.50935      6.54731      3.14280        -0.001426     -0.012204      0.003283
      8.45609      1.39364      3.16522        -0.003656      0.008251      0.015554
      8.57567      8.87600     12.63948         0.007910     -0.006845     -0.015954
     -3.87131     11.38289     12.44079         0.004103     -0.002396      0.000797
      5.54538      8.61953     12.63361         0.002356     -0.002626      0.001128
      8.52081      9.13638      1.70126        -0.003827     -0.001535     -0.002361
      1.63918      2.78720      1.56508        -0.002705      0.003395     -0.000663
     -1.32167      2.53467     12.44729         0.005450     -0.002346     -0.013350
     10.01069      4.06940      3.35761         0.004071     -0.007774      0.001953
      5.46348      1.38573      2.92896        -0.020830      0.003823      0.011443
      1.64828      4.93226     10.64080         0.003602     -0.006402      0.000657
      8.57887      1.16475      6.10192         0.000894      0.005564      0.003750
     -1.34258     10.35594      7.67647         0.000118     -0.000967      0.000823
      5.54837      6.61749      3.13156         0.014659      0.008763     -0.009618
      1.65931     10.34776     10.96266        -0.000705     -0.002858     -0.000504
     -2.78726      7.68711     10.71566        -0.004042     -0.005687     -0.002121
      8.51441      6.33008      6.36169         0.003826     -0.006839      0.007018
     -1.35533      5.04510     10.76972         0.003032      0.016569      0.000213
      5.50972      1.34215      6.17395         0.008033      0.004078     -0.008968
      5.48659      6.46605      6.39888         0.017866     -0.008153      0.044221
     -2.97108      7.61752      7.55907        -0.005429     -0.007801      0.004721
      3.87660      4.07908      3.03412        -0.005776     -0.002692     -0.000321
      3.32745      7.69854     10.83158        -0.016010      0.005651      0.012827
     10.12737      3.89181      6.43576         0.000643      0.014801     -0.000595
      3.04665      0.10472      1.71761         0.011093      0.001655     -0.001048
      1.47110      4.85830      7.58614        -0.000449      0.017487     -0.013280
      1.71145     10.32971      7.73595         0.004128      0.002766      0.005113
      1.93126      2.61976     12.52857        -0.002943      0.000291     -0.008690
      5.34968      9.21537      1.68978        -0.007995     -0.004195     -0.001926
      4.20700     11.44263     12.31353        -0.003176      0.003619     -0.008221
     10.87226      0.20240      1.46614        -0.012945      0.009282     -0.000043
     12.11242      1.05968      1.49050        -0.009585     -0.005097     -0.001285
     -1.37880      8.65243     10.59064        -0.006752     -0.002159      0.000481
      0.07607      5.37955     11.20918         0.002984     -0.002566      0.009300
     -1.97420      6.47580      7.02398         0.001894      0.015353      0.003112
      1.99205      6.24724      7.49260         0.015793      0.004098      0.004819
      6.93894      1.64436      6.59838         0.002625      0.006377      0.004566
      4.98748     10.18915     12.01428         0.002571     -0.004895     -0.001527
      6.75885      9.69127      1.82320         0.011559      0.008331      0.000636
     -5.27523     10.38663     12.40991         0.001284     -0.001445     -0.000304
      8.70573      2.93187      3.46345         0.000594      0.004599      0.002777
      4.67532      5.16894      6.92327         0.014294      0.004295     -0.009028
      4.77566      2.97769      2.52230        -0.009639      0.013798      0.003319
      2.24724      8.66232     11.22957         0.000632     -0.006459     -0.013660
      0.34014      9.94575      7.23668        -0.011079     -0.004148     -0.011653
      9.12410      4.84299      7.09031         0.002283     -0.001957     -0.007010
      0.40755      2.49583     12.40381        -0.004662     -0.000484     -0.002650
      2.21704      1.29717      2.22273        -0.006365      0.000688     -0.007076
      7.04782      6.32285      2.43945        -0.015431     -0.005756      0.004722
     11.35411      3.23826      2.71003         0.003677      0.007418     -0.001566
     -2.51973     10.81662     11.61149         0.000652     -0.006162     -0.013902
     -1.75015      3.62630     11.13389         0.005102     -0.004123     -0.004901
     11.43095      3.93600      7.33333         0.004831      0.008281      0.001721
      4.67486      7.62658      7.02452         0.012692     -0.016043     -0.013016
      4.98134      0.05428      6.75704        -0.004200      0.004620      0.003531
      4.38794      7.49014     11.87232         0.003246      0.002017     -0.000897
      4.90538      8.21556      2.73856         0.002542     -0.005459      0.007750
      4.41738      0.13300      2.40290        -0.020158      0.001176     -0.003612
     -4.25376      7.50648      6.74776        -0.000770     -0.004398     -0.001817
      2.41017      3.82269     11.68136        -0.004232      0.000519     -0.010028
      2.42560      3.94427      2.65181         0.008197      0.006769      0.008114
      2.87229     11.45014     11.61144        -0.000076     -0.012829     -0.007932
      8.89162      8.09116      2.99436         0.002367     -0.008357      0.012313
      2.27891     11.55424      7.06112        -0.001150     -0.000894     -0.005628
      2.34333      3.86339      6.71380         0.007345     -0.005673      0.005318
     -4.18231      8.13915     11.51188        -0.003165     -0.003711      0.004437
      9.64920      0.78945      2.09584         0.003780     -0.016840     -0.014294
     -0.03514      2.94947      1.64195        -0.002710      0.001656      0.001259
      0.10290     10.64738     11.47880         0.011079     -0.008497      0.002407
     -2.33406      6.05153     11.27442         0.004937     -0.010908      0.000011
      0.03482      4.70713      6.99237        -0.009139      0.008705     -0.004072
      2.67095      9.12707      7.34228         0.004259     -0.005386      0.000679
      4.61330      2.53143      6.76096        -0.002356      0.010377      0.010402
      7.11558      8.29348     12.20186        -0.009665     -0.006030     -0.004447
      4.36722     10.47622      2.01617        -0.005370      0.013898     -0.006413
      2.58011      1.37929     11.97692         0.001979     -0.004825     -0.004554
      9.61940      5.53609      2.58974        -0.008178      0.009262      0.003698
      6.84166      6.44614      7.03897        -0.009264     -0.001886     -0.010396
      7.07159      1.13160      2.42677         0.010753      0.006041      0.000665
     -2.29423      8.93733      7.26635        -0.008680      0.007177      0.002060
      2.76385      6.31555     10.39706         0.003109     -0.010119     -0.003663
      4.35791      5.45117      2.64105        -0.031095     -0.000127      0.000074
     11.81308      1.05753     12.20848        -0.001284      0.006469      0.002282
     -4.47801     10.48023      1.98262         0.010359     -0.005175      0.000483
      9.65723      2.46226      6.51763         0.008652     -0.006464      0.004660
     11.88630      3.09479     14.09107        -0.003242      0.009374      0.001630
     -1.34203     10.91882      9.26109         0.008353     -0.002600      0.010703
     -1.30701      5.10924      9.19915         0.007733      0.011701      0.024421
      4.04930      8.18853      9.50297         0.007063      0.003533     -0.024538
      5.33374      1.40724      4.68585        -0.007729      0.019479      0.004397
      4.95409      8.76763      0.29511         0.004522      0.001352     -0.001890
      3.25897      0.22101      0.22489         0.005938     -0.000501      0.002888
     10.53488      4.35188      5.06494        -0.001163      0.002668     -0.001460
      5.37589      6.53348      4.92187         0.004039     -0.002893     -0.027511
     -3.23797      7.32615      9.00671        -0.004334     -0.003254     -0.007423
      1.47534      4.27424      9.00571         0.005468     -0.007182      0.004348
      3.95205      4.02603      4.62919        -0.001680     -0.001198     -0.006342
      3.79377     11.35778     13.87299        -0.000891     -0.002167      0.021618
      8.74333      8.56137      0.12282        -0.001048     -0.006661      0.003541
      8.63859      0.53842      4.51582        -0.005692      0.000833     -0.000971
      1.86135     10.47462      9.23025        -0.005535     -0.007616     -0.004710
      2.32966      2.92433     13.96994         0.005600     -0.003551      0.007455
      8.24746      6.20586      4.72035        -0.000951     -0.006718     -0.012605
 -----------------------------------------------------------------------------------
    total drift:                                1.041303      0.391868      0.137593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54142881 eV

  energy  without entropy=    -1001.54142881  energy(sigma->0) =    -1001.54142881
 
 d Force = 0.3023995E-03[-0.327E-04, 0.638E-03]  d Energy = 0.3769302E-03-0.745E-04
 d Force = 0.4576918E+00[ 0.454E+00, 0.461E+00]  d Ewald  = 0.2335031E+00 0.224E+00


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


    POTLOK:  cpu time      2.3102: real time      2.3158


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


 stress matrix after NEB project (eV)
     -0.01107      0.04825      0.02844
      0.05052      0.12507      0.03146
      0.02612      0.03167      0.00272
  FORCES: max atom, RMS     0.048385    0.014417
  FORCE total and by dimension    0.150520    0.044221
  Stress total and by dimension    0.155363    0.125071


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44297.84 KBytes
  max/ min on nodes  :       1694.18        958.02

    ORTHCH:  cpu time      0.1619: real time      0.1623
    POTLOK:  cpu time      2.2959: real time      2.3013
    EDDIAG:  cpu time      0.4809: real time      0.4821
     LOOP+:  cpu time    174.9850: real time    175.4208


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.6316: real time      2.6379
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6390: real time      2.6453

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.2077001E-02  (-0.4986101E-01)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675704 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.09876146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96063726
  PAW double counting   =     84673.15192143   -92106.09482944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.61623054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53935190 eV

  energy without entropy =    -1001.53935190  energy(sigma->0) =    -1001.53935190


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




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


    TRIAL :  cpu time      3.1051: real time      3.1125
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1061: real time      3.1138

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.2382874E-02  (-0.2382875E-02)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675704 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.09876146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96063726
  PAW double counting   =     84673.15192143   -92106.09482944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.61861342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54173477 eV

  energy without entropy =    -1001.54173477  energy(sigma->0) =    -1001.54173477


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




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


    TRIAL :  cpu time      3.2100: real time      3.2177
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2110: real time      3.2190

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1287271E-03  (-0.1287274E-03)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675704 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.09876146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96063726
  PAW double counting   =     84673.15192143   -92106.09482944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.61874214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54186350 eV

  energy without entropy =    -1001.54186350  energy(sigma->0) =    -1001.54186350


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




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


    TRIAL :  cpu time      3.3733: real time      3.3813
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3743: real time      3.3827

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.1255887E-04  (-0.1255723E-04)
 number of electron     770.9999937 magnetization      -1.0000000
 augmentation part      164.0675704 magnetization      -0.0562184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.09876146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96063726
  PAW double counting   =     84673.15192143   -92106.09482944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.61875470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54187606 eV

  energy without entropy =    -1001.54187606  energy(sigma->0) =    -1001.54187606


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




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


    TRIAL :  cpu time      3.2573: real time      3.2650
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      3.3988: real time      3.4072

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1223918E-05  (-0.1224736E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0681335 magnetization      -0.0562269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.09876146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96063726
  PAW double counting   =     84673.15192143   -92106.09482944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.61875593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54187728 eV

  energy without entropy =    -1001.54187728  energy(sigma->0) =    -1001.54187728


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




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


    POTLOK:  cpu time      0.4417: real time      0.4428
    SETDIJ:  cpu time      1.7772: real time      1.7814
    TRIAL :  cpu time      1.7983: real time      1.8028
    CORREC:  cpu time      3.1286: real time      3.1362
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.2897: real time      7.3078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3856232E-03  (-0.2935412E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0672265 magnetization      -0.0562248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.90344997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00544282
  PAW double counting   =     84671.65774293   -92104.57482721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.88431108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54149166 eV

  energy without entropy =    -1001.54149166  energy(sigma->0) =    -1001.54149166


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8602: real time      1.8646
    TRIAL :  cpu time      1.7426: real time      1.7470
    CORREC:  cpu time      3.1864: real time      3.1941
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3996: real time      7.4177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047187E-04  (-0.8153491E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0683767 magnetization      -0.0562158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.66869077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99466753
  PAW double counting   =     84671.62322204   -92104.46270379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.18592799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54152213 eV

  energy without entropy =    -1001.54152213  energy(sigma->0) =    -1001.54152213


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.8096: real time      1.8141
    CORREC:  cpu time      3.2218: real time      3.2298
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.4896: real time      7.5080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8052208E-04  (-0.3832906E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0671390 magnetization      -0.0562108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.69691649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99054357
  PAW double counting   =     84672.31609338   -92105.31534500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.99388897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54160266 eV

  energy without entropy =    -1001.54160266  energy(sigma->0) =    -1001.54160266


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4433
    SETDIJ:  cpu time      1.8545: real time      1.8589
    TRIAL :  cpu time      1.7605: real time      1.7650
    CORREC:  cpu time      3.1913: real time      3.1992
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3923: real time      7.4108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3801330E-04  (-0.8453813E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0673125 magnetization      -0.0562092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.41647688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97688295
  PAW double counting   =     84672.37578236   -92105.29160639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.34413356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164067 eV

  energy without entropy =    -1001.54164067  energy(sigma->0) =    -1001.54164067


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.8450: real time      1.8493
    TRIAL :  cpu time      1.8360: real time      1.8406
    CORREC:  cpu time      3.1960: real time      3.2038
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4643: real time      7.4824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8131523E-05  (-0.1316399E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0666701 magnetization      -0.0562101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.48593080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97943680
  PAW double counting   =     84672.47088356   -92105.41982680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24412242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164880 eV

  energy without entropy =    -1001.54164880  energy(sigma->0) =    -1001.54164880


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4495
    SETDIJ:  cpu time      1.9712: real time      1.9759
    TRIAL :  cpu time      1.8723: real time      1.8770
    CORREC:  cpu time      3.2305: real time      3.2384
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.6662: real time      7.6851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1437754E-04  (-0.1616633E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0669250 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.46003466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97912604
  PAW double counting   =     84672.37819719   -92105.28759326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.30926934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54166318 eV

  energy without entropy =    -1001.54166318  energy(sigma->0) =    -1001.54166318


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.9097: real time      1.9143
    TRIAL :  cpu time      1.8194: real time      1.8241
    CORREC:  cpu time      3.2668: real time      3.2749
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.5845: real time      7.6036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247491E-04  (-0.9116742E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0670068 magnetization      -0.0562212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.51561434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98261935
  PAW double counting   =     84672.26879035   -92105.18985604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24552584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54167565 eV

  energy without entropy =    -1001.54167565  energy(sigma->0) =    -1001.54167565


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.8631: real time      1.8675
    TRIAL :  cpu time      1.8834: real time      1.8882
    CORREC:  cpu time     12.8301: real time     12.8616
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time     17.1701: real time     17.2124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9303243E-05  (-0.2229214E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0689022 magnetization      -0.0562368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.50131144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98200063
  PAW double counting   =     84672.25261804   -92105.17162860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.26127444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54168496 eV

  energy without entropy =    -1001.54168496  energy(sigma->0) =    -1001.54168496


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4443
    SETDIJ:  cpu time      1.8603: real time      1.8647
    TRIAL :  cpu time      1.7425: real time      1.7469
    CORREC:  cpu time      3.1829: real time      3.1907
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3728: real time      7.3912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4229431E-04  (-0.4694821E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0686835 magnetization      -0.0562330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.47620293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98037700
  PAW double counting   =     84672.20570795   -92105.18044941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22898613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164266 eV

  energy without entropy =    -1001.54164266  energy(sigma->0) =    -1001.54164266


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.9049: real time      1.9094
    TRIAL :  cpu time      1.7823: real time      1.7868
    CORREC:  cpu time      3.1985: real time      3.2064
    CHARGE:  cpu time      0.1580: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.4888: real time      7.5071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4561617E-04  (-0.1233764E-04)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0683529 magnetization      -0.0562263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.48631032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98092405
  PAW double counting   =     84672.21821721   -92105.18665844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22577162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54168828 eV

  energy without entropy =    -1001.54168828  energy(sigma->0) =    -1001.54168828


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.8729: real time      1.8773
    TRIAL :  cpu time      1.7591: real time      1.7636
    CORREC:  cpu time      3.2885: real time      3.2966
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.5114: real time      7.5298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078173E-04  (-0.1463154E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0681701 magnetization      -0.0562219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.49207949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98135239
  PAW double counting   =     84672.22732682   -92105.18368747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23252217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54169906 eV

  energy without entropy =    -1001.54169906  energy(sigma->0) =    -1001.54169906


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4460
    SETDIJ:  cpu time      1.8547: real time      1.8591
    TRIAL :  cpu time      1.7452: real time      1.7496
    CORREC:  cpu time      3.1900: real time      3.1979
    CHARGE:  cpu time      0.1600: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.3959: real time      7.4142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4565227E-06  (-0.7157832E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0680773 magnetization      -0.0562200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.49415821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98151572
  PAW double counting   =     84672.23247163   -92105.18175025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23768925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54169952 eV

  energy without entropy =    -1001.54169952  energy(sigma->0) =    -1001.54169952


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8788: real time      1.8833
    TRIAL :  cpu time      1.7368: real time      1.7412
    CORREC:  cpu time      3.2194: real time      3.2273
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.4407: real time      7.4588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465531E-06  (-0.4725188E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0680055 magnetization      -0.0562187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.49744459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98167525
  PAW double counting   =     84672.23865930   -92105.18498055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23752003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54169976 eV

  energy without entropy =    -1001.54169976  energy(sigma->0) =    -1001.54169976


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4431
    SETDIJ:  cpu time      1.8897: real time      1.8942
    TRIAL :  cpu time      1.7818: real time      1.7863
    CORREC:  cpu time      3.2024: real time      3.2102
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4596: real time      7.4779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2191809E-06  (-0.3856120E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0679559 magnetization      -0.0562177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.49895767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98176029
  PAW double counting   =     84672.24309291   -92105.18687303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23863334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54169998 eV

  energy without entropy =    -1001.54169998  energy(sigma->0) =    -1001.54169998


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4477
    SETDIJ:  cpu time      1.8585: real time      1.8629
    TRIAL :  cpu time      1.7485: real time      1.7529
    CORREC:  cpu time      3.2075: real time      3.2154
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.4058: real time      7.4242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2382003E-06  (-0.3947455E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0679099 magnetization      -0.0562168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.50071345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98184716
  PAW double counting   =     84672.24800367   -92105.19027236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23847609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54170022 eV

  energy without entropy =    -1001.54170022  energy(sigma->0) =    -1001.54170022


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.8731: real time      1.8776
    TRIAL :  cpu time      1.7912: real time      1.7958
    CORREC:  cpu time      3.1892: real time      3.1970
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4499: real time      7.4682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580935E-06  (-0.4610783E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678902 magnetization      -0.0562162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.50102584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98187270
  PAW double counting   =     84672.25210965   -92105.19261035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23995759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54170058 eV

  energy without entropy =    -1001.54170058  energy(sigma->0) =    -1001.54170058


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4920: real time      0.4931
    SETDIJ:  cpu time      1.8886: real time      1.8931
    TRIAL :  cpu time      1.7485: real time      1.7529
    CORREC:  cpu time      3.1875: real time      3.1953
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4607: real time      7.4790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5344482E-06  (-0.2755219E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678472 magnetization      -0.0562160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.50425376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98200184
  PAW double counting   =     84672.26067965   -92105.20140231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23663738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54170111 eV

  energy without entropy =    -1001.54170111  energy(sigma->0) =    -1001.54170111


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4440
    SETDIJ:  cpu time      1.8708: real time      1.8753
    TRIAL :  cpu time      1.8948: real time      1.8997
    CORREC:  cpu time      3.1907: real time      3.1985
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.5432: real time      7.5618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2483284E-06  (-0.1592811E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678833 magnetization      -0.0562160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.49798367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98175621
  PAW double counting   =     84672.25753454   -92105.19461819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24630111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54170136 eV

  energy without entropy =    -1001.54170136  energy(sigma->0) =    -1001.54170136


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      1.8631: real time      1.8675
    TRIAL :  cpu time      1.7492: real time      1.7536
    CORREC:  cpu time      3.2130: real time      3.2208
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.4316: real time      7.4501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6218033E-07  (-0.1115874E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678630 magnetization      -0.0562159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.50511733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98203020
  PAW double counting   =     84672.26688776   -92105.20765156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23576135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54170142 eV

  energy without entropy =    -1001.54170142  energy(sigma->0) =    -1001.54170142


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4591
    SETDIJ:  cpu time      1.8572: real time      1.8616
    TRIAL :  cpu time      1.7600: real time      1.7644
    CORREC:  cpu time      3.2322: real time      3.2401
    EDDIAG:  cpu time      0.5511: real time      0.5524
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      8.0011: real time      8.0206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1949957E-07  (-0.8923832E-07)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678664 magnetization      -0.0562159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87102415
  Ewald energy   TEWEN  =     -5004.98995489
  -Hartree energ DENC   =    -64695.50149722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98188555
  PAW double counting   =     84672.26464178   -92105.20347368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24116869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54170140 eV

  energy without entropy =    -1001.54170140  energy(sigma->0) =    -1001.54170140


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


  average scaling for gradient   0.6190


 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 -88.1689       2 -54.4840       3 -51.8868       4 -54.7773       5 -55.1347
       6 -50.6814       7 -50.6404       8 -52.1152       9 -50.3867      10-103.7118
      11-105.4269      12-103.8844      13-104.8644      14-105.5318      15-103.9653
      16-105.1823      17-106.4734      18-105.5686      19-105.4136      20-105.4932
      21-105.5579      22-104.2099      23-105.5008      24 -85.2861      25 -85.4733
      26 -86.6445      27 -85.1890      28 -85.3344      29 -86.2110      30 -85.1240
      31 -83.7359      32 -85.8603      33 -85.4224      34 -84.4238      35 -85.3984
      36 -85.7221      37 -86.3910      38-126.1244      39-122.8481      40-125.5813
      41-126.3645      42-125.0367      43-125.5110      44-125.6193      45-125.0335
      46-122.4161      47-123.4828      48-127.8887      49-125.3097      50-126.0279
      51-125.4919      52-125.2784      53-124.8902      54-124.2108      55-123.1149
      56-123.3843      57-122.5512      58-125.3641      59-126.3181      60-127.4655
      61-125.4073      62-125.8671      63-125.4471      64-124.1953      65-125.2814
      66-125.0477      67-125.1680      68-125.6263      69-122.5372      70-125.4223
      71-127.0380      72-122.5662      73-126.3784      74-123.6913      75-123.1122
      76-124.9352      77-126.8811      78-126.6138      79-126.7442      80-122.9632
      81-127.0815      82-124.2564      83-122.6024      84-126.2704      85-123.6819
      86-125.3533      87-126.9259      88-125.3311      89-125.7229      90-123.9580
      91-125.4091      92-123.7604      93-123.0525      94-126.5510      95-127.2895
      96-125.4263      97-125.5370      98-123.9369      99-124.8787     100-126.3357
     101-124.9291     102-126.0724     103-126.8217     104-127.2354     105-122.4000
     106-123.8727     107-125.5847     108-124.6669     109-123.2777
 
 
 
 E-fermi :  -0.8079     XC(G=0):  -6.7299     alpha+bet : -6.1981

 Fermi energy:        -0.8078714418

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0903      1.00000
      2    -140.6303      1.00000
      3    -140.4328      1.00000
      4    -138.0481      1.00000
      5    -137.8113      1.00000
      6    -136.6118      1.00000
      7    -136.5650      1.00000
      8    -136.3207      1.00000
      9    -115.4419      1.00000
     10    -107.2979      1.00000
     11    -106.3928      1.00000
     12    -106.3815      1.00000
     13    -106.3566      1.00000
     14    -106.3258      1.00000
     15    -106.3179      1.00000
     16    -106.2470      1.00000
     17    -106.2386      1.00000
     18    -106.0053      1.00000
     19    -105.6873      1.00000
     20    -105.0320      1.00000
     21    -104.7887      1.00000
     22    -104.7101      1.00000
     23    -104.5347      1.00000
     24     -95.3406      1.00000
     25     -95.3104      1.00000
     26     -95.2830      1.00000
     27     -94.8584      1.00000
     28     -94.8310      1.00000
     29     -94.7584      1.00000
     30     -94.6736      1.00000
     31     -94.6433      1.00000
     32     -94.6405      1.00000
     33     -92.3402      1.00000
     34     -92.2309      1.00000
     35     -92.2179      1.00000
     36     -92.1079      1.00000
     37     -91.9910      1.00000
     38     -91.9760      1.00000
     39     -90.8347      1.00000
     40     -90.8302      1.00000
     41     -90.8158      1.00000
     42     -90.8108      1.00000
     43     -90.7806      1.00000
     44     -90.7505      1.00000
     45     -90.5473      1.00000
     46     -90.5324      1.00000
     47     -90.5268      1.00000
     48     -71.5012      1.00000
     49     -71.3616      1.00000
     50     -71.2630      1.00000
     51     -67.0567      1.00000
     52     -67.0283      1.00000
     53     -66.9939      1.00000
     54     -66.1495      1.00000
     55     -66.1446      1.00000
     56     -66.1378      1.00000
     57     -66.1269      1.00000
     58     -66.1068      1.00000
     59     -66.1010      1.00000
     60     -66.0978      1.00000
     61     -66.0908      1.00000
     62     -66.0811      1.00000
     63     -66.0598      1.00000
     64     -66.0491      1.00000
     65     -66.0480      1.00000
     66     -66.0470      1.00000
     67     -66.0125      1.00000
     68     -66.0069      1.00000
     69     -65.9991      1.00000
     70     -65.9962      1.00000
     71     -65.9901      1.00000
     72     -65.9779      1.00000
     73     -65.9238      1.00000
     74     -65.9137      1.00000
     75     -65.7799      1.00000
     76     -65.7341      1.00000
     77     -65.6868      1.00000
     78     -65.4391      1.00000
     79     -65.4209      1.00000
     80     -65.3870      1.00000
     81     -64.8072      1.00000
     82     -64.7744      1.00000
     83     -64.6982      1.00000
     84     -64.5590      1.00000
     85     -64.5169      1.00000
     86     -64.4894      1.00000
     87     -64.4732      1.00000
     88     -64.4425      1.00000
     89     -64.3800      1.00000
     90     -64.3033      1.00000
     91     -64.2658      1.00000
     92     -64.2198      1.00000
     93     -26.0443      1.00000
     94     -26.0288      1.00000
     95     -25.5114      1.00000
     96     -25.4667      1.00000
     97     -24.9903      1.00000
     98     -24.9638      1.00000
     99     -24.9158      1.00000
    100     -24.8494      1.00000
    101     -24.6886      1.00000
    102     -24.6198      1.00000
    103     -24.4348      1.00000
    104     -24.2990      1.00000
    105     -24.2168      1.00000
    106     -23.7739      1.00000
    107     -23.7401      1.00000
    108     -23.6067      1.00000
    109     -23.3883      1.00000
    110     -23.2785      1.00000
    111     -23.1991      1.00000
    112     -23.1679      1.00000
    113     -23.1381      1.00000
    114     -23.0817      1.00000
    115     -23.0649      1.00000
    116     -23.0356      1.00000
    117     -22.9430      1.00000
    118     -22.8473      1.00000
    119     -22.8163      1.00000
    120     -22.7918      1.00000
    121     -22.6848      1.00000
    122     -22.6010      1.00000
    123     -22.5085      1.00000
    124     -22.3716      1.00000
    125     -22.2755      1.00000
    126     -22.2288      1.00000
    127     -22.2025      1.00000
    128     -22.1246      1.00000
    129     -22.1115      1.00000
    130     -22.0999      1.00000
    131     -22.0235      1.00000
    132     -21.9955      1.00000
    133     -21.9667      1.00000
    134     -21.9657      1.00000
    135     -21.9038      1.00000
    136     -21.8895      1.00000
    137     -21.8624      1.00000
    138     -21.8306      1.00000
    139     -21.6945      1.00000
    140     -21.6500      1.00000
    141     -21.4774      1.00000
    142     -21.2991      1.00000
    143     -21.0982      1.00000
    144     -20.8883      1.00000
    145     -20.7967      1.00000
    146     -20.7210      1.00000
    147     -20.6832      1.00000
    148     -20.5977      1.00000
    149     -20.3777      1.00000
    150     -20.2950      1.00000
    151     -19.9831      1.00000
    152     -19.9729      1.00000
    153     -19.9331      1.00000
    154     -19.8421      1.00000
    155     -19.6095      1.00000
    156     -19.2966      1.00000
    157     -19.2506      1.00000
    158     -19.0671      1.00000
    159     -19.0063      1.00000
    160     -18.9292      1.00000
    161     -18.8308      1.00000
    162     -18.8137      1.00000
    163     -18.6232      1.00000
    164     -18.4741      1.00000
    165     -14.5237      1.00000
    166     -14.4630      1.00000
    167     -13.8704      1.00000
    168     -13.4907      1.00000
    169     -13.0851      1.00000
    170     -12.8995      1.00000
    171     -12.5512      1.00000
    172     -12.4117      1.00000
    173     -12.3319      1.00000
    174     -12.0407      1.00000
    175     -11.9333      1.00000
    176     -11.7094      1.00000
    177     -11.5294      1.00000
    178     -11.2840      1.00000
    179     -11.0432      1.00000
    180     -10.8910      1.00000
    181     -10.8454      1.00000
    182     -10.7508      1.00000
    183     -10.6173      1.00000
    184     -10.4795      1.00000
    185     -10.3907      1.00000
    186     -10.2748      1.00000
    187     -10.1567      1.00000
    188     -10.0466      1.00000
    189     -10.0109      1.00000
    190      -9.9392      1.00000
    191      -9.8866      1.00000
    192      -9.8122      1.00000
    193      -9.7040      1.00000
    194      -9.6196      1.00000
    195      -9.4729      1.00000
    196      -9.3890      1.00000
    197      -9.3535      1.00000
    198      -9.2327      1.00000
    199      -9.1518      1.00000
    200      -9.0957      1.00000
    201      -9.0062      1.00000
    202      -8.9612      1.00000
    203      -8.9439      1.00000
    204      -8.8693      1.00000
    205      -8.8379      1.00000
    206      -8.7739      1.00000
    207      -8.7077      1.00000
    208      -8.6778      1.00000
    209      -8.6554      1.00000
    210      -8.5491      1.00000
    211      -8.5141      1.00000
    212      -8.4759      1.00000
    213      -8.3380      1.00000
    214      -8.3134      1.00000
    215      -8.2710      1.00000
    216      -8.0901      1.00000
    217      -8.0270      1.00000
    218      -7.9826      1.00000
    219      -7.8859      1.00000
    220      -7.8534      1.00000
    221      -7.7944      1.00000
    222      -7.7625      1.00000
    223      -7.6734      1.00000
    224      -7.6337      1.00000
    225      -7.6004      1.00000
    226      -7.5767      1.00000
    227      -7.5517      1.00000
    228      -7.4260      1.00000
    229      -7.3848      1.00000
    230      -7.3481      1.00000
    231      -7.3110      1.00000
    232      -7.2026      1.00000
    233      -7.0909      1.00000
    234      -7.0097      1.00000
    235      -6.9826      1.00000
    236      -6.9675      1.00000
    237      -6.9258      1.00000
    238      -6.9000      1.00000
    239      -6.8334      1.00000
    240      -6.7935      1.00000
    241      -6.7427      1.00000
    242      -6.7001      1.00000
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    245      -6.5371      1.00000
    246      -6.5000      1.00000
    247      -6.4565      1.00000
    248      -6.4433      1.00000
    249      -6.3672      1.00000
    250      -6.2855      1.00000
    251      -6.2751      1.00000
    252      -6.2312      1.00000
    253      -6.2227      1.00000
    254      -6.1850      1.00000
    255      -6.1617      1.00000
    256      -6.1375      1.00000
    257      -6.0774      1.00000
    258      -6.0676      1.00000
    259      -6.0341      1.00000
    260      -5.9756      1.00000
    261      -5.9618      1.00000
    262      -5.9483      1.00000
    263      -5.9243      1.00000
    264      -5.8829      1.00000
    265      -5.8406      1.00000
    266      -5.8253      1.00000
    267      -5.7649      1.00000
    268      -5.7459      1.00000
    269      -5.7364      1.00000
    270      -5.6935      1.00000
    271      -5.6324      1.00000
    272      -5.6211      1.00000
    273      -5.5873      1.00000
    274      -5.5706      1.00000
    275      -5.5647      1.00000
    276      -5.5220      1.00000
    277      -5.5013      1.00000
    278      -5.4870      1.00000
    279      -5.4813      1.00000
    280      -5.4679      1.00000
    281      -5.4127      1.00000
    282      -5.4000      1.00000
    283      -5.3870      1.00000
    284      -5.3664      1.00000
    285      -5.3469      1.00000
    286      -5.3278      1.00000
    287      -5.2798      1.00000
    288      -5.2687      1.00000
    289      -5.2408      1.00000
    290      -5.2222      1.00000
    291      -5.1697      1.00000
    292      -5.1508      1.00000
    293      -5.1190      1.00000
    294      -5.1023      1.00000
    295      -5.0753      1.00000
    296      -5.0278      1.00000
    297      -5.0098      1.00000
    298      -4.9596      1.00000
    299      -4.9043      1.00000
    300      -4.8953      1.00000
    301      -4.8774      1.00000
    302      -4.8409      1.00000
    303      -4.8232      1.00000
    304      -4.7543      1.00000
    305      -4.7051      1.00000
    306      -4.6684      1.00000
    307      -4.6135      1.00000
    308      -4.5348      1.00000
    309      -4.5085      1.00000
    310      -4.4805      1.00000
    311      -4.4391      1.00000
    312      -4.4132      1.00000
    313      -4.3870      1.00000
    314      -4.3476      1.00000
    315      -4.2879      1.00000
    316      -4.2537      1.00000
    317      -4.2349      1.00000
    318      -4.1941      1.00000
    319      -4.1606      1.00000
    320      -4.1471      1.00000
    321      -4.1070      1.00000
    322      -4.0823      1.00000
    323      -4.0511      1.00000
    324      -4.0348      1.00000
    325      -4.0056      1.00000
    326      -3.9851      1.00000
    327      -3.9567      1.00000
    328      -3.9281      1.00000
    329      -3.9158      1.00000
    330      -3.8795      1.00000
    331      -3.8515      1.00000
    332      -3.8393      1.00000
    333      -3.8239      1.00000
    334      -3.7813      1.00000
    335      -3.7232      1.00000
    336      -3.6947      1.00000
    337      -3.6880      1.00000
    338      -3.6566      1.00000
    339      -3.6287      1.00000
    340      -3.6233      1.00000
    341      -3.5888      1.00000
    342      -3.5481      1.00000
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    359      -2.7921      1.00000
    360      -2.7823      1.00000
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    362      -2.6849      1.00000
    363      -2.5684      1.00000
    364      -2.5192      1.00000
    365      -2.5009      1.00000
    366      -2.4635      1.00000
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    368      -2.3560      1.00000
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    372      -2.0669      1.00000
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    374      -1.8759      1.00000
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    384      -1.1178      1.00000
    385      -1.1140      1.00000
    386       0.5343      0.00000
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    389       4.0076      0.00000
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    411       6.0499      0.00000
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    414       6.1610      0.00000
    415       6.1853      0.00000
    416       6.1946      0.00000
    417       6.3060      0.00000
    418       6.3692      0.00000
    419       6.4050      0.00000
    420       6.4320      0.00000
    421       6.4504      0.00000
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    450       7.5525      0.00000
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    478       8.4251      0.00000
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    481       8.4984      0.00000
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    518       9.7367      0.00000
    519       9.7554      0.00000
    520       9.7649      0.00000
 Fermi energy:        -0.8078714418

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0904      1.00000
      2    -140.7247      1.00000
      3    -140.4328      1.00000
      4    -138.0480      1.00000
      5    -137.8113      1.00000
      6    -136.6118      1.00000
      7    -136.5650      1.00000
      8    -136.3207      1.00000
      9    -115.4493      1.00000
     10    -107.2981      1.00000
     11    -106.3928      1.00000
     12    -106.3815      1.00000
     13    -106.3566      1.00000
     14    -106.3257      1.00000
     15    -106.3179      1.00000
     16    -106.2471      1.00000
     17    -106.2387      1.00000
     18    -106.0053      1.00000
     19    -105.6873      1.00000
     20    -105.0320      1.00000
     21    -104.7887      1.00000
     22    -104.7101      1.00000
     23    -104.5347      1.00000
     24     -95.3409      1.00000
     25     -95.3106      1.00000
     26     -95.2831      1.00000
     27     -94.9816      1.00000
     28     -94.9609      1.00000
     29     -94.9306      1.00000
     30     -94.6736      1.00000
     31     -94.6433      1.00000
     32     -94.6404      1.00000
     33     -92.3402      1.00000
     34     -92.2310      1.00000
     35     -92.2179      1.00000
     36     -92.1079      1.00000
     37     -91.9910      1.00000
     38     -91.9760      1.00000
     39     -90.8347      1.00000
     40     -90.8302      1.00000
     41     -90.8159      1.00000
     42     -90.8108      1.00000
     43     -90.7806      1.00000
     44     -90.7505      1.00000
     45     -90.5473      1.00000
     46     -90.5324      1.00000
     47     -90.5267      1.00000
     48     -71.5088      1.00000
     49     -71.3718      1.00000
     50     -71.2668      1.00000
     51     -67.0572      1.00000
     52     -67.0285      1.00000
     53     -66.9941      1.00000
     54     -66.1495      1.00000
     55     -66.1445      1.00000
     56     -66.1378      1.00000
     57     -66.1268      1.00000
     58     -66.1068      1.00000
     59     -66.1010      1.00000
     60     -66.0979      1.00000
     61     -66.0908      1.00000
     62     -66.0810      1.00000
     63     -66.0598      1.00000
     64     -66.0491      1.00000
     65     -66.0480      1.00000
     66     -66.0470      1.00000
     67     -66.0125      1.00000
     68     -66.0069      1.00000
     69     -65.9991      1.00000
     70     -65.9963      1.00000
     71     -65.9902      1.00000
     72     -65.9780      1.00000
     73     -65.9239      1.00000
     74     -65.9138      1.00000
     75     -65.7799      1.00000
     76     -65.7341      1.00000
     77     -65.6868      1.00000
     78     -65.4391      1.00000
     79     -65.4209      1.00000
     80     -65.3870      1.00000
     81     -64.8072      1.00000
     82     -64.7744      1.00000
     83     -64.6982      1.00000
     84     -64.5590      1.00000
     85     -64.5169      1.00000
     86     -64.4894      1.00000
     87     -64.4732      1.00000
     88     -64.4425      1.00000
     89     -64.3800      1.00000
     90     -64.3033      1.00000
     91     -64.2658      1.00000
     92     -64.2198      1.00000
     93     -26.0765      1.00000
     94     -26.0293      1.00000
     95     -25.5504      1.00000
     96     -25.4696      1.00000
     97     -24.9987      1.00000
     98     -24.9700      1.00000
     99     -24.9628      1.00000
    100     -24.8506      1.00000
    101     -24.6894      1.00000
    102     -24.6199      1.00000
    103     -24.4348      1.00000
    104     -24.2994      1.00000
    105     -24.2542      1.00000
    106     -23.7897      1.00000
    107     -23.7416      1.00000
    108     -23.6304      1.00000
    109     -23.4358      1.00000
    110     -23.2794      1.00000
    111     -23.2011      1.00000
    112     -23.1707      1.00000
    113     -23.1382      1.00000
    114     -23.0820      1.00000
    115     -23.0745      1.00000
    116     -23.0378      1.00000
    117     -22.9451      1.00000
    118     -22.9123      1.00000
    119     -22.8295      1.00000
    120     -22.8012      1.00000
    121     -22.6871      1.00000
    122     -22.6013      1.00000
    123     -22.5085      1.00000
    124     -22.3718      1.00000
    125     -22.2764      1.00000
    126     -22.2315      1.00000
    127     -22.2035      1.00000
    128     -22.1253      1.00000
    129     -22.1116      1.00000
    130     -22.1000      1.00000
    131     -22.0236      1.00000
    132     -21.9962      1.00000
    133     -21.9670      1.00000
    134     -21.9658      1.00000
    135     -21.9038      1.00000
    136     -21.8895      1.00000
    137     -21.8625      1.00000
    138     -21.8306      1.00000
    139     -21.6945      1.00000
    140     -21.6500      1.00000
    141     -21.4775      1.00000
    142     -21.2991      1.00000
    143     -21.0983      1.00000
    144     -20.8883      1.00000
    145     -20.7967      1.00000
    146     -20.7210      1.00000
    147     -20.6832      1.00000
    148     -20.5977      1.00000
    149     -20.3779      1.00000
    150     -20.2952      1.00000
    151     -19.9831      1.00000
    152     -19.9729      1.00000
    153     -19.9331      1.00000
    154     -19.8421      1.00000
    155     -19.6095      1.00000
    156     -19.2968      1.00000
    157     -19.2508      1.00000
    158     -19.0673      1.00000
    159     -19.0064      1.00000
    160     -18.9291      1.00000
    161     -18.8308      1.00000
    162     -18.8138      1.00000
    163     -18.6232      1.00000
    164     -18.4741      1.00000
    165     -14.5862      1.00000
    166     -14.4811      1.00000
    167     -13.9184      1.00000
    168     -13.5186      1.00000
    169     -13.1321      1.00000
    170     -12.8999      1.00000
    171     -12.5518      1.00000
    172     -12.4206      1.00000
    173     -12.3621      1.00000
    174     -12.0487      1.00000
    175     -11.9348      1.00000
    176     -11.7325      1.00000
    177     -11.5429      1.00000
    178     -11.2992      1.00000
    179     -11.0557      1.00000
    180     -10.9008      1.00000
    181     -10.8662      1.00000
    182     -10.7625      1.00000
    183     -10.6202      1.00000
    184     -10.4821      1.00000
    185     -10.3990      1.00000
    186     -10.2883      1.00000
    187     -10.1688      1.00000
    188     -10.0586      1.00000
    189     -10.0189      1.00000
    190      -9.9466      1.00000
    191      -9.8901      1.00000
    192      -9.8152      1.00000
    193      -9.7274      1.00000
    194      -9.6226      1.00000
    195      -9.4762      1.00000
    196      -9.3997      1.00000
    197      -9.3549      1.00000
    198      -9.2349      1.00000
    199      -9.1546      1.00000
    200      -9.0997      1.00000
    201      -9.0109      1.00000
    202      -8.9631      1.00000
    203      -8.9445      1.00000
    204      -8.8760      1.00000
    205      -8.8406      1.00000
    206      -8.7958      1.00000
    207      -8.7149      1.00000
    208      -8.6842      1.00000
    209      -8.6586      1.00000
    210      -8.5523      1.00000
    211      -8.5164      1.00000
    212      -8.4781      1.00000
    213      -8.3414      1.00000
    214      -8.3173      1.00000
    215      -8.2753      1.00000
    216      -8.1560      1.00000
    217      -8.0290      1.00000
    218      -7.9875      1.00000
    219      -7.8869      1.00000
    220      -7.8647      1.00000
    221      -7.8288      1.00000
    222      -7.7882      1.00000
    223      -7.6842      1.00000
    224      -7.6420      1.00000
    225      -7.6079      1.00000
    226      -7.5804      1.00000
    227      -7.5554      1.00000
    228      -7.4326      1.00000
    229      -7.4231      1.00000
    230      -7.3656      1.00000
    231      -7.3136      1.00000
    232      -7.2781      1.00000
    233      -7.1028      1.00000
    234      -7.0244      1.00000
    235      -7.0022      1.00000
    236      -6.9712      1.00000
    237      -6.9372      1.00000
    238      -6.9046      1.00000
    239      -6.8469      1.00000
    240      -6.8196      1.00000
    241      -6.7786      1.00000
    242      -6.7201      1.00000
    243      -6.6372      1.00000
    244      -6.5989      1.00000
    245      -6.5500      1.00000
    246      -6.5092      1.00000
    247      -6.4573      1.00000
    248      -6.4507      1.00000
    249      -6.3932      1.00000
    250      -6.2968      1.00000
    251      -6.2779      1.00000
    252      -6.2403      1.00000
    253      -6.2248      1.00000
    254      -6.1896      1.00000
    255      -6.1698      1.00000
    256      -6.1514      1.00000
    257      -6.0805      1.00000
    258      -6.0720      1.00000
    259      -6.0484      1.00000
    260      -5.9953      1.00000
    261      -5.9653      1.00000
    262      -5.9511      1.00000
    263      -5.9261      1.00000
    264      -5.8851      1.00000
    265      -5.8424      1.00000
    266      -5.8322      1.00000
    267      -5.7715      1.00000
    268      -5.7489      1.00000
    269      -5.7450      1.00000
    270      -5.6972      1.00000
    271      -5.6376      1.00000
    272      -5.6224      1.00000
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    276      -5.5261      1.00000
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    278      -5.4882      1.00000
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    280      -5.4703      1.00000
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    290      -5.2240      1.00000
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    294      -5.1042      1.00000
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    298      -4.9614      1.00000
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    300      -4.8972      1.00000
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    326      -3.9892      1.00000
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    406       5.7381      0.00000
    407       5.8355      0.00000
    408       5.8645      0.00000
    409       5.9104      0.00000
    410       5.9550      0.00000
    411       6.0306      0.00000
    412       6.0867      0.00000
    413       6.1014      0.00000
    414       6.1419      0.00000
    415       6.1649      0.00000
    416       6.1796      0.00000
    417       6.2572      0.00000
    418       6.3596      0.00000
    419       6.3816      0.00000
    420       6.4265      0.00000
    421       6.4433      0.00000
    422       6.4753      0.00000
    423       6.4980      0.00000
    424       6.5866      0.00000
    425       6.6243      0.00000
    426       6.6535      0.00000
    427       6.7314      0.00000
    428       6.7706      0.00000
    429       6.8353      0.00000
    430       6.8962      0.00000
    431       6.9132      0.00000
    432       6.9349      0.00000
    433       6.9655      0.00000
    434       6.9970      0.00000
    435       7.0848      0.00000
    436       7.1249      0.00000
    437       7.1492      0.00000
    438       7.1705      0.00000
    439       7.1720      0.00000
    440       7.2446      0.00000
    441       7.3171      0.00000
    442       7.3261      0.00000
    443       7.3356      0.00000
    444       7.3672      0.00000
    445       7.3936      0.00000
    446       7.4256      0.00000
    447       7.4321      0.00000
    448       7.4911      0.00000
    449       7.5227      0.00000
    450       7.5400      0.00000
    451       7.5815      0.00000
    452       7.5918      0.00000
    453       7.6194      0.00000
    454       7.6573      0.00000
    455       7.6893      0.00000
    456       7.7245      0.00000
    457       7.7631      0.00000
    458       7.7927      0.00000
    459       7.8134      0.00000
    460       7.8405      0.00000
    461       7.8694      0.00000
    462       7.8787      0.00000
    463       7.9357      0.00000
    464       7.9601      0.00000
    465       7.9935      0.00000
    466       8.0139      0.00000
    467       8.0452      0.00000
    468       8.0997      0.00000
    469       8.1185      0.00000
    470       8.1556      0.00000
    471       8.1761      0.00000
    472       8.1839      0.00000
    473       8.2271      0.00000
    474       8.2459      0.00000
    475       8.2672      0.00000
    476       8.3433      0.00000
    477       8.3518      0.00000
    478       8.4202      0.00000
    479       8.4314      0.00000
    480       8.4658      0.00000
    481       8.4913      0.00000
    482       8.5148      0.00000
    483       8.5498      0.00000
    484       8.5841      0.00000
    485       8.6397      0.00000
    486       8.6588      0.00000
    487       8.6761      0.00000
    488       8.6897      0.00000
    489       8.6922      0.00000
    490       8.7548      0.00000
    491       8.7612      0.00000
    492       8.7996      0.00000
    493       8.8151      0.00000
    494       8.9207      0.00000
    495       8.9395      0.00000
    496       8.9496      0.00000
    497       8.9987      0.00000
    498       9.0244      0.00000
    499       9.0609      0.00000
    500       9.1080      0.00000
    501       9.1429      0.00000
    502       9.1594      0.00000
    503       9.1649      0.00000
    504       9.2290      0.00000
    505       9.2345      0.00000
    506       9.2783      0.00000
    507       9.3008      0.00000
    508       9.3473      0.00000
    509       9.3992      0.00000
    510       9.4301      0.00000
    511       9.4695      0.00000
    512       9.5246      0.00000
    513       9.5425      0.00000
    514       9.5783      0.00000
    515       9.5948      0.00000
    516       9.6172      0.00000
    517       9.7139      0.00000
    518       9.7154      0.00000
    519       9.7368      0.00000
    520       9.7521      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.312 -16.513   0.057  -0.054  -0.146   0.049  -0.047
 16.312   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.513  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.057  -0.006   0.015 -74.319   0.009  -0.070 -64.790   0.011
 -0.054   0.006  -0.017   0.009 -74.154   0.008   0.011 -64.638
 -0.146   0.018  -0.039  -0.070   0.008 -74.185  -0.062   0.003
  0.049  -0.004   0.010 -64.790   0.011  -0.062 -56.535   0.012
 -0.047   0.005  -0.009   0.011 -64.638   0.003   0.012 -56.396
 -0.128   0.016  -0.020  -0.062   0.003 -64.670  -0.056   0.001
  0.019  -0.014   0.013   8.083  -0.021  -0.005   4.610  -0.026
 -0.023   0.012   0.002  -0.021   8.061   0.032  -0.026   4.561
 -0.074   0.024   0.009  -0.005   0.032   8.099   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.039  -0.085   0.008
  0.013   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.001  -0.023  -0.032   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.100
  0.074   0.001   0.003  -0.038  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.028   0.070  -0.001
  0.019  -0.002  -0.058   0.026  -0.026   0.001   0.023  -0.022
 -0.009   0.000  -0.086   0.014   0.033  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.076   0.019  -0.001   0.069
 -0.040   0.003  -0.047   0.023  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.018  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.011   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.011  -0.021   0.014  -0.009   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.001  -0.015   0.018   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.001   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.022
  0.013   0.011   0.005   0.009  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.041  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.057  -0.054  -0.146   0.049  -0.048
 16.314   3.741  -6.541  -0.006   0.006   0.019  -0.004   0.005
-16.515  -6.541  15.578   0.015  -0.017  -0.039   0.010  -0.009
  0.057  -0.006   0.015 -74.324   0.008  -0.070 -64.795   0.010
 -0.054   0.006  -0.017   0.008 -74.160   0.010   0.010 -64.643
 -0.146   0.019  -0.039  -0.070   0.010 -74.189  -0.063   0.005
  0.049  -0.004   0.010 -64.795   0.010  -0.063 -56.539   0.011
 -0.048   0.005  -0.009   0.010 -64.643   0.005   0.011 -56.400
 -0.128   0.016  -0.020  -0.063   0.005 -64.674  -0.056   0.002
  0.019  -0.014   0.013   8.078  -0.021  -0.005   4.606  -0.026
 -0.024   0.012   0.002  -0.021   8.058   0.032  -0.026   4.559
 -0.074   0.024   0.010  -0.005   0.032   8.095   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.039  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.038   0.008  -0.032   0.033
  0.064   0.014   0.002  -0.022  -0.032   0.058  -0.020  -0.026
  0.008  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.004  -0.038  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.057   0.025  -0.026   0.001   0.023  -0.022
 -0.010   0.001  -0.086   0.014   0.033  -0.045   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.020  -0.000   0.069
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.010   0.022  -0.018  -0.056  -0.008   0.014  -0.047  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.011   0.009
 -0.037  -0.041   0.029  -0.005  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.001  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.001   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.000   0.049   0.187  -0.000  -0.054  -0.201   0.000   0.001   0.005   0.132  -0.138  -0.227   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.001   2.318   0.162  -0.137  -0.370  -0.173   0.144   0.009   0.004  -0.003   0.046  -0.028  -0.074   0.094
 -0.000   0.049   0.001   0.162   3.009  -0.081  -0.173  -1.109   0.085   0.004   0.026  -0.001   0.031   0.060   0.080  -0.160
 -0.002   0.187   0.001  -0.137  -0.081   2.761   0.144   0.085  -0.845  -0.003  -0.001   0.021   0.016   0.104   0.081  -0.207
 -0.000  -0.000   0.000  -0.370  -0.173   0.144   0.433   0.184  -0.152  -0.011  -0.004   0.004  -0.049   0.030   0.080  -0.103
  0.001  -0.054  -0.001  -0.173  -1.109   0.085   0.184   1.221  -0.089  -0.004  -0.030   0.001  -0.034  -0.065  -0.087   0.175
  0.002  -0.201  -0.001   0.144   0.085  -0.845  -0.152  -0.089   0.941   0.004   0.001  -0.024  -0.017  -0.113  -0.088   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.018  -0.013
 -0.000  -0.138   0.000  -0.028   0.060   0.104   0.030  -0.065  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.227   0.000  -0.074   0.080   0.081   0.080  -0.087  -0.088  -0.002   0.003   0.003   0.018  -0.019   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.207  -0.103   0.175   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.055   0.146  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.005  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.010  -0.011  -0.015  -0.012   0.012   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.019   0.014   0.000  -0.001  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.014   0.047   0.053   0.015  -0.052  -0.057  -0.000   0.001   0.001   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.022  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.011   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001   0.000  -0.002   0.001  -0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0045
    FORNL :  cpu time      0.2554: real time      0.2561
    STRESS:  cpu time      2.6189: real time      2.6251
    FORCOR:  cpu time      0.4056: real time      0.4065
    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  1008.87102  1008.87102  1008.87102
  Ewald    1574.66345 -3456.64067 -3123.35892  -546.83982  1516.15256 -2642.71540
  Hartree 24370.15683 20139.64595 20185.69935  -536.37120  1345.44813 -2481.72150
  E(xc)   -4578.75669 -4578.41250 -4577.70567    -0.45110     0.17753    -0.29359
  Local  -41336.00927-32091.53123-32448.28444  1080.96192 -2856.16870  5120.34388
  n-local   448.90725   432.04126   421.31620     7.44538    -4.81447     3.90373
  augment  3750.32848  3750.72293  3750.50161    -1.10031    -0.78431     0.53562
  Kinetic 14761.99761 14795.29893 14782.85229    -3.78970     0.04229    -0.07026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15868    -0.00430    -0.10855    -0.14483     0.05303    -0.01753
  in kB       0.11205    -0.00304    -0.07665    -0.10227     0.03745    -0.01238
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.91
      direct lattice vectors                 reciprocal lattice vectors
    13.833925468  0.113028707  0.124163101     0.071944225  0.042132695 -0.000267770
    -6.811169807 11.629494087 -0.158368483    -0.000706351  0.085585316  0.000789341
     0.127454347 -0.128418967 14.038043592    -0.000644298  0.000592867  0.071246271

  length of vectors
    13.834944374 13.478213807 14.039209520     0.083373900  0.085591871  0.071251651


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.732E+03 0.435E+03 -.512E+03   0.726E+03 -.435E+03 0.512E+03   0.560E+01 0.279E+00 0.322E+00
   -.333E+02 0.228E+03 0.224E+03   0.292E+02 -.228E+03 -.223E+03   0.416E+01 0.101E+00 -.125E+01
   -.497E+02 -.280E+03 -.156E+03   0.496E+02 0.290E+03 0.158E+03   0.118E+00 -.107E+02 -.195E+01
   -.646E+03 -.825E+03 0.222E+03   0.648E+03 0.836E+03 -.223E+03   -.149E+01 -.111E+02 0.103E+01
   0.199E+03 0.345E+03 0.232E+02   -.200E+03 -.349E+03 -.269E+02   0.879E+00 0.391E+01 0.373E+01
   -.321E+02 -.321E+03 -.246E+03   0.292E+02 0.320E+03 0.247E+03   0.296E+01 0.860E+00 -.118E+01
   -.296E+03 -.142E+03 0.240E+03   0.298E+03 0.144E+03 -.242E+03   -.232E+01 -.202E+01 0.146E+01
   0.302E+01 0.359E+03 0.332E+03   -.133E+02 -.352E+03 -.322E+03   0.103E+02 -.727E+01 -.970E+01
   0.167E+00 0.294E+03 0.194E+03   0.177E+01 -.292E+03 -.192E+03   -.194E+01 -.149E+01 -.159E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.139E+00 0.666E+01 0.200E+01
   0.485E+02 0.281E+03 0.375E+02   -.357E+02 -.281E+03 -.402E+02   -.128E+02 0.156E+00 0.270E+01
   -.234E+03 -.426E+02 -.211E+03   0.241E+03 0.361E+02 0.209E+03   -.684E+01 0.652E+01 0.196E+01
   0.326E+02 -.274E+03 -.149E+03   -.372E+02 0.270E+03 0.149E+03   0.460E+01 0.387E+01 -.505E-01
   0.239E+03 -.471E+02 0.262E+03   -.239E+03 0.515E+02 -.254E+03   0.453E-01 -.439E+01 -.840E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.143E+01 -.576E+00 0.698E+01
   -.773E+01 0.260E+03 0.274E+03   0.108E+02 -.266E+03 -.276E+03   -.304E+01 0.545E+01 0.255E+01
   -.447E+02 0.139E+03 -.358E+03   0.415E+02 -.145E+03 0.362E+03   0.313E+01 0.636E+01 -.394E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.206E+03   -.710E+00 0.394E+01 0.580E+01
   0.279E+03 -.690E+02 0.296E+03   -.277E+03 0.730E+02 -.283E+03   -.185E+01 -.407E+01 -.126E+02
   0.307E+03 -.127E+03 0.190E+03   -.298E+03 0.124E+03 -.199E+03   -.961E+01 0.306E+01 0.860E+01
   0.120E+01 -.300E+03 -.314E+03   -.138E+02 0.303E+03 0.315E+03   0.126E+02 -.325E+01 -.857E+00
   0.173E+03 0.171E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.145E+01 -.778E+01 -.379E+01
   0.894E+01 -.298E+03 -.297E+03   -.645E+01 0.295E+03 0.284E+03   -.249E+01 0.305E+01 0.124E+02
   0.122E+03 0.592E+02 -.118E+03   -.124E+03 -.578E+02 0.123E+03   0.233E+01 -.153E+01 -.537E+01
   0.973E+02 0.937E+02 -.845E+02   -.938E+02 -.982E+02 0.815E+02   -.359E+01 0.466E+01 0.325E+01
   -.938E+02 -.125E+03 0.148E+02   0.100E+03 0.127E+03 -.194E+02   -.658E+01 -.180E+01 0.469E+01
   0.766E+02 -.129E+03 0.106E+03   -.798E+02 0.132E+03 -.102E+03   0.342E+01 -.259E+01 -.444E+01
   0.954E+02 -.721E+02 0.117E+03   -.963E+02 0.722E+02 -.124E+03   0.930E+00 -.766E-01 0.672E+01
   -.208E+02 0.110E+02 -.199E+03   0.203E+02 -.884E+01 0.205E+03   0.546E+00 -.230E+01 -.635E+01
   -.763E+02 0.124E+03 -.113E+03   0.732E+02 -.123E+03 0.108E+03   0.324E+01 -.115E+01 0.491E+01
   -.805E+02 0.866E+02 -.979E+02   0.798E+02 -.875E+02 0.966E+02   0.792E+00 0.962E+00 0.138E+01
   0.161E+03 0.151E+03 0.170E+03   -.158E+03 -.141E+03 -.166E+03   -.325E+01 -.973E+01 -.381E+01
   -.422E+02 -.593E+02 0.946E+02   0.396E+02 0.629E+02 -.939E+02   0.265E+01 -.385E+01 -.740E+00
   -.113E+03 -.466E+02 0.524E+02   0.114E+03 0.436E+02 -.519E+02   -.108E+01 0.319E+01 -.468E+00
   0.137E+03 -.837E+01 -.994E+02   -.131E+03 0.362E+01 0.982E+02   -.679E+01 0.498E+01 0.126E+01
   0.638E+02 -.961E+02 0.747E+02   -.625E+02 0.954E+02 -.807E+02   -.141E+01 0.715E+00 0.630E+01
   0.873E+02 0.954E+02 -.517E+02   -.853E+02 -.906E+02 0.537E+02   -.199E+01 -.497E+01 -.208E+01
   -.138E+03 0.215E+03 -.134E+03   0.177E+03 -.213E+03 0.135E+03   -.394E+02 -.201E+01 -.182E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.171E+02 0.402E+01
   0.857E+02 -.162E+03 -.353E+03   -.668E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.222E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.426E+01 0.282E+02
   0.294E+03 -.267E+03 0.351E+03   -.285E+03 0.315E+03 -.359E+03   -.901E+01 -.485E+02 0.861E+01
   0.452E+02 -.106E+03 -.285E+03   -.216E+02 0.122E+03 0.305E+03   -.236E+02 -.157E+02 -.199E+02
   -.645E+02 -.131E+03 0.228E+03   0.843E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.597E+02 -.200E+03 -.207E+03   -.299E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.603E+01
   0.238E+03 -.235E+03 0.185E+03   -.257E+03 0.252E+03 -.188E+03   0.191E+02 -.176E+02 0.300E+01
   0.143E+03 -.161E+03 0.707E+02   -.155E+03 0.182E+03 -.640E+02   0.117E+02 -.202E+02 -.673E+01
   -.268E+03 0.432E+02 -.455E+02   0.268E+03 -.532E+02 0.654E+02   0.625E+00 0.100E+02 -.200E+02
   -.693E+02 -.103E+03 0.322E+03   0.898E+02 0.890E+02 -.344E+03   -.207E+02 0.145E+02 0.221E+02
   0.140E+03 0.972E+02 -.326E+03   -.170E+03 -.857E+02 0.343E+03   0.297E+02 -.114E+02 -.165E+02
   -.353E+02 0.156E+03 0.311E+03   0.123E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.160E+03 -.396E+03   -.127E+03 -.151E+03 0.425E+03   0.227E+02 -.846E+01 -.287E+02
   -.733E+02 0.476E+02 0.117E+03   0.529E+02 -.523E+02 -.121E+03   0.205E+02 0.465E+01 0.439E+01
   0.892E+02 0.130E+03 -.320E+03   -.106E+03 -.118E+03 0.344E+03   0.165E+02 -.129E+02 -.243E+02
   0.860E+02 0.175E+03 0.456E+03   -.893E+02 -.185E+03 -.481E+03   0.330E+01 0.102E+02 0.248E+02
   -.146E+03 -.893E+02 -.209E+03   0.144E+03 0.884E+02 0.230E+03   0.250E+01 0.900E+00 -.207E+02
   -.243E+02 -.190E+03 -.893E+02   0.175E+02 0.195E+03 0.964E+02   0.681E+01 -.419E+01 -.707E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.135E+03 -.154E+03   0.187E+02 0.295E+02 0.598E+01
   -.927E+01 0.481E+03 -.542E+02   0.222E+02 -.510E+03 0.694E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.175E+03 0.246E+03 -.276E+03   0.149E+02 -.102E+02 0.420E+01
   0.332E+03 0.515E+02 0.968E+02   -.355E+03 -.757E+02 -.922E+02   0.238E+02 0.243E+02 -.469E+01
   -.467E+02 0.338E+03 -.192E+03   0.678E+02 -.360E+03 0.217E+03   -.212E+02 0.215E+02 -.248E+02
   0.357E+03 -.165E+03 -.115E+03   -.380E+03 0.154E+03 0.143E+03   0.226E+02 0.108E+02 -.275E+02
   -.108E+03 0.396E+03 -.156E+02   0.133E+03 -.415E+03 0.279E+02   -.250E+02 0.190E+02 -.124E+02
   0.753E+02 -.411E+03 0.409E+02   -.996E+02 0.426E+03 -.601E+02   0.244E+02 -.153E+02 0.192E+02
   -.356E+03 0.608E+02 -.141E+03   0.382E+03 -.446E+02 0.134E+03   -.265E+02 -.163E+02 0.714E+01
   0.228E+03 -.317E+03 -.786E+02   -.265E+03 0.328E+03 0.799E+02   0.370E+02 -.107E+02 -.127E+01
   0.905E+02 -.363E+03 -.131E+01   -.118E+03 0.380E+03 -.131E+02   0.275E+02 -.163E+02 0.144E+02
   -.351E+03 -.301E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.147E+02 -.186E+02 -.157E+02
   -.309E+03 -.211E+02 -.760E+02   0.335E+03 0.436E+02 0.700E+02   -.254E+02 -.226E+02 0.593E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.119E+03   0.120E+02 0.283E+02 0.126E+02
   0.682E+02 0.221E+03 0.109E+03   -.681E+02 -.228E+03 -.118E+03   -.926E-01 0.679E+01 0.896E+01
   0.532E+02 0.189E+03 0.166E+03   -.752E+02 -.180E+03 -.164E+03   0.220E+02 -.954E+01 -.198E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.986E+01 -.869E+01 -.799E+01
   -.631E+02 -.295E+03 -.459E+03   0.638E+02 0.308E+03 0.483E+03   -.692E+00 -.130E+02 -.234E+02
   0.195E+03 0.173E+03 -.349E+03   -.223E+03 -.159E+03 0.373E+03   0.286E+02 -.140E+02 -.244E+02
   -.102E+03 0.217E+03 0.407E+03   0.922E+02 -.230E+03 -.438E+03   0.950E+01 0.128E+02 0.315E+02
   0.135E+03 -.735E+02 0.393E+03   -.142E+03 0.467E+02 -.419E+03   0.726E+01 0.269E+02 0.260E+02
   0.203E+02 0.315E+03 -.333E+03   -.270E+02 -.317E+03 0.363E+03   0.673E+01 0.112E+01 -.298E+02
   0.388E+02 0.363E+03 0.299E+03   -.395E+02 -.380E+03 -.315E+03   0.624E+00 0.173E+02 0.162E+02
   0.183E+03 0.993E+02 -.275E+03   -.200E+03 -.109E+03 0.308E+03   0.173E+02 0.997E+01 -.322E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.901E+02 -.349E+03   -.173E+02 0.199E+02 0.258E+02
   -.352E+03 -.890E+02 0.447E+03   0.371E+03 0.891E+02 -.471E+03   -.184E+02 -.146E+00 0.239E+02
   -.724E+02 -.127E+03 -.332E+03   0.979E+02 0.127E+03 0.361E+03   -.256E+02 -.408E+00 -.289E+02
   0.902E+02 0.255E+03 0.469E+03   -.977E+02 -.266E+03 -.494E+03   0.750E+01 0.103E+02 0.244E+02
   0.166E+03 -.629E+02 0.302E+03   -.158E+03 0.857E+02 -.318E+03   -.824E+01 -.229E+02 0.157E+02
   -.286E+02 -.171E+02 -.380E+03   0.216E+02 -.302E+01 0.372E+03   0.705E+01 0.202E+02 0.776E+01
   0.269E+03 -.837E+02 0.334E+03   -.270E+03 0.112E+03 -.355E+03   0.182E+01 -.279E+02 0.204E+02
   0.768E+02 0.171E+02 0.295E+03   -.594E+02 0.317E+01 -.309E+03   -.175E+02 -.203E+02 0.140E+02
   -.144E+03 -.232E+02 -.320E+03   0.133E+03 0.282E+01 0.341E+03   0.108E+02 0.204E+02 -.208E+02
   -.242E+03 0.997E+02 -.260E+03   0.242E+03 -.128E+03 0.269E+03   -.561E+00 0.283E+02 -.934E+01
   0.336E+03 -.357E+03 0.136E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.891E+01
   0.115E+03 -.438E+03 0.570E+02   -.117E+03 0.460E+03 -.607E+02   0.128E+01 -.222E+02 0.371E+01
   0.805E+02 0.137E+03 -.190E+03   -.762E+02 -.134E+03 0.184E+03   -.433E+01 -.287E+01 0.599E+01
   -.286E+03 -.160E+03 -.200E+03   0.305E+03 0.160E+03 0.197E+03   -.195E+02 -.219E+00 0.340E+01
   0.139E+03 0.204E+03 -.557E+02   -.147E+03 -.203E+03 0.294E+02   0.797E+01 -.137E+01 0.264E+02
   0.273E+03 0.205E+03 -.106E+03   -.292E+03 -.220E+03 0.855E+02   0.189E+02 0.148E+02 0.209E+02
   -.292E+03 -.394E+02 -.587E+02   0.306E+03 0.472E+02 0.333E+02   -.138E+02 -.777E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.112E+02   -.114E+03 0.200E+03 -.413E+02   0.613E+01 -.186E+01 0.302E+02
   0.307E+03 0.384E+02 0.236E+02   -.322E+03 -.513E+02 0.445E+01   0.153E+02 0.129E+02 -.281E+02
   0.917E+02 0.478E+03 0.460E+02   -.941E+02 -.505E+03 -.250E+02   0.237E+01 0.274E+02 -.211E+02
   0.164E+03 -.835E+01 0.248E+03   -.160E+03 0.112E+02 -.246E+03   -.317E+01 -.283E+01 -.273E+01
   0.289E+03 0.419E+02 0.123E+01   -.316E+03 -.553E+02 -.461E+01   0.265E+02 0.134E+02 0.336E+01
   -.239E+03 0.360E+03 -.846E+02   0.249E+03 -.378E+03 0.921E+02   -.100E+02 0.187E+02 -.757E+01
   -.126E+03 0.533E+03 -.237E+02   0.130E+03 -.560E+03 0.290E+02   -.465E+01 0.277E+02 -.531E+01
   -.976E+02 -.263E+03 0.491E+02   0.104E+03 0.271E+03 -.245E+02   -.689E+01 -.769E+01 -.246E+02
   -.254E+03 -.261E+03 0.781E+02   0.274E+03 0.274E+03 -.571E+02   -.202E+02 -.131E+02 -.211E+02
   0.192E+02 -.621E+02 -.847E+02   -.283E+02 0.539E+02 0.879E+02   0.914E+01 0.821E+01 -.319E+01
 -----------------------------------------------------------------------------------------------
   -.379E+02 -.276E+02 -.141E+02   0.675E-12 0.126E-11 -.441E-12   0.389E+02 0.280E+02 0.142E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71232      5.85346      8.63979         0.009874     -0.001613      0.025207
     -1.44466      5.06183      7.60798        -0.002319      0.000355      0.031499
     -1.56912      2.69996      1.38823        -0.004905      0.007602     -0.003838
      4.13670      8.84034      7.99305         0.017732     -0.008799     -0.026316
      3.88820      3.85824      6.20438         0.015291      0.017104     -0.034831
     -1.30514     10.27364     10.75791         0.022369     -0.010661     -0.001661
      8.50919      6.54734      3.14290        -0.012908      0.001518     -0.005263
      8.45577      1.39421      3.16578         0.023674      0.003334     -0.011528
      8.57612      8.87667     12.63870        -0.014568     -0.000144      0.017523
     -3.87106     11.38387     12.44017         0.008161     -0.009158      0.017923
      5.54548      8.62029     12.63336         0.004435      0.000371      0.006944
      8.52052      9.13674      1.70141         0.011133      0.000704      0.016339
      1.63884      2.78771      1.56476         0.008182      0.004632      0.020542
     -1.32122      2.53502     12.44647        -0.012739      0.005606     -0.000521
     10.01116      4.06946      3.35805        -0.011075      0.012664     -0.020312
      5.46335      1.38570      2.92895        -0.021242      0.019397      0.004330
      1.64877      4.93242     10.64005        -0.019168      0.010089      0.011542
      8.57957      1.16536      6.10194        -0.010630     -0.001958     -0.002360
     -1.34231     10.35666      7.67648        -0.005435     -0.005282      0.000407
      5.54850      6.61824      3.13160        -0.010338     -0.019998      0.007639
      1.65961     10.34814     10.96233        -0.004756      0.012792      0.002531
     -2.78711      7.68711     10.71539        -0.009800      0.003783     -0.003481
      8.51508      6.33020      6.36198        -0.013367      0.005583     -0.022041
     -1.35513      5.04638     10.76950         0.020052     -0.036270      0.018454
      5.51003      1.34254      6.17342         0.005421      0.010875      0.030394
      5.48757      6.46625      6.39971        -0.025654     -0.016315     -0.079278
     -2.97127      7.61786      7.55882        -0.005707      0.015907     -0.002289
      3.87652      4.07980      3.03405        -0.000405      0.004584      0.022617
      3.32711      7.69971     10.83180         0.022182     -0.037366     -0.030276
     10.12794      3.89278      6.43609         0.001231     -0.020753     -0.027773
      3.04699      0.10468      1.71750        -0.039549      0.004660      0.001527
      1.47108      4.85956      7.58532         0.023519     -0.006903      0.023814
      1.71157     10.33038      7.73595        -0.004698     -0.007523     -0.021664
      1.93134      2.61993     12.52796         0.000944      0.012778      0.009422
      5.34966      9.21585      1.69035         0.001030      0.011136      0.001720
      4.20721     11.44364     12.31318         0.001909     -0.001428      0.016673
     10.87202      0.20315      1.46624         0.014733     -0.018141     -0.002404
     12.11240      1.06008      1.49053        -0.012593      0.002935     -0.001575
     -1.37911      8.65298     10.59040        -0.004085     -0.003910      0.000041
      0.07616      5.38002     11.20959         0.020178     -0.000945      0.010181
     -1.97371      6.47696      7.02420         0.010688      0.011294      0.000113
      1.99328      6.24816      7.49275         0.011393      0.001478     -0.000138
      6.93921      1.64517      6.59868         0.001059     -0.003974     -0.004117
      4.98772     10.19006     12.01406         0.004823     -0.003125      0.000536
      6.75892      9.69217      1.82332         0.009228      0.009113      0.004120
     -5.27489     10.38756     12.40968        -0.000314     -0.012811     -0.001017
      8.70589      2.93229      3.46359         0.005027      0.004527      0.003040
      4.67625      5.16934      6.92245         0.004154      0.000649      0.012353
      4.77543      2.97831      2.52236        -0.002461      0.008587     -0.003844
      2.24729      8.66298     11.22850        -0.024788      0.007579     -0.002619
      0.34013      9.94628      7.23602        -0.001510     -0.001960     -0.009901
      9.12445      4.84352      7.08954        -0.002384     -0.002792      0.014226
      0.40762      2.49632     12.40316         0.004913     -0.005312      0.000256
      2.21666      1.29742      2.22231        -0.003639     -0.015167     -0.016147
      7.04685      6.32286      2.43970         0.024027     -0.006160     -0.000537
     11.35462      3.23898      2.71007        -0.001016      0.004880      0.002356
     -2.51975     10.81715     11.61056        -0.013307      0.001326     -0.003448
     -1.74962      3.62661     11.13307         0.007643      0.017603     -0.011516
     11.43144      3.93723      7.33315         0.019190      0.020948      0.013021
      4.67549      7.62669      7.02394         0.001666      0.000483      0.002343
      4.98119      0.05466      6.75710         0.004675      0.014737     -0.006869
      4.38806      7.49090     11.87164         0.003358      0.008746      0.011301
      4.90599      8.21550      2.73901        -0.003360      0.018340      0.003719
      4.41679      0.13338      2.40290         0.006939      0.001176      0.011269
     -4.25405      7.50659      6.74739         0.013817     -0.000220      0.002230
      2.41011      3.82292     11.68071        -0.002891     -0.005985     -0.005356
      2.42586      3.94497      2.65236        -0.023624     -0.006771     -0.008614
      2.87267     11.45027     11.61089        -0.000105     -0.009946     -0.007602
      8.89211      8.09154      2.99526        -0.010946     -0.013844     -0.000915
      2.27896     11.55483      7.06086         0.000094     -0.001536     -0.004719
      2.34350      3.86366      6.71429        -0.003622      0.000808      0.006232
     -4.18217      8.13947     11.51166         0.001294     -0.005957     -0.001942
      9.64896      0.78882      2.09540        -0.030077      0.004270      0.009915
     -0.03548      2.94970      1.64208         0.001864      0.001945     -0.001184
      0.10357     10.64772     11.47875        -0.008460     -0.015225      0.001544
     -2.33397      6.05215     11.27407        -0.007355     -0.003425      0.011460
      0.03478      4.70797      6.99193         0.001983      0.015543     -0.008437
      2.67125      9.12768      7.34232        -0.003906     -0.003430     -0.003193
      4.61360      2.53209      6.76139         0.006066     -0.011548      0.017485
      7.11542      8.29382     12.20134         0.005132      0.002233     -0.002616
      4.36727     10.47732      2.01585         0.001395      0.002552      0.006283
      2.58030      1.37953     11.97635         0.000772     -0.005570     -0.005043
      9.61956      5.53662      2.58991        -0.007983     -0.001834      0.003061
      6.84209      6.44656      7.03858         0.031034     -0.001645      0.013806
      7.07193      1.13229      2.42720        -0.010593      0.003445     -0.005535
     -2.29478      8.93811      7.26645        -0.011568      0.004993      0.001402
      2.76449      6.31590     10.39659        -0.006078      0.002241      0.011015
      4.35656      5.45220      2.64117        -0.021486      0.013825     -0.002558
     11.81322      1.05824     12.20827        -0.006997     -0.001215      0.003225
     -4.47744     10.48025      1.98280         0.013129      0.000794     -0.005379
      9.65819      2.46271      6.51775         0.017061      0.003208      0.008880
     11.88645      3.09594     14.09045         0.000602      0.005218     -0.004349
     -1.34138     10.91946      9.26145         0.012613     -0.004290     -0.005315
     -1.30638      5.11040      9.19980         0.010214      0.014845     -0.030532
      4.04962      8.18902      9.50239        -0.000397     -0.000752     -0.000514
      5.33332      1.40868      4.68582        -0.007659      0.015433     -0.004395
      4.95461      8.76832      0.29573         0.000525     -0.004793     -0.017351
      3.25942      0.22102      0.22494         0.007545     -0.003396     -0.010137
     10.53498      4.35240      5.06497         0.005823      0.002485      0.000007
      5.37637      6.53373      4.92117         0.012163     -0.003295      0.045758
     -3.23810      7.32654      9.00624        -0.006913     -0.008991      0.000825
      1.47579      4.27425      9.00517        -0.003788      0.008056     -0.016854
      3.95207      4.02626      4.62922        -0.004646     -0.003639      0.019434
      3.79396     11.35847     13.87346         0.000905     -0.000688     -0.017440
      8.74348      8.56147      0.12317        -0.006979     -0.002635     -0.010176
      8.63844      0.53864      4.51561        -0.004578     -0.000974      0.015229
      1.86124     10.47492      9.22992        -0.006675     -0.006292      0.005756
      2.33009      2.92461     13.96970         0.001083     -0.007182     -0.016766
      8.24758      6.20594      4.72030         0.000095     -0.008222     -0.004987
 -----------------------------------------------------------------------------------
    total drift:                                1.025742      0.404860      0.152052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54170140 eV

  energy  without entropy=    -1001.54170140  energy(sigma->0) =    -1001.54170140
 
 d Force = 0.2917075E-03[-0.289E-03, 0.872E-03]  d Energy = 0.2725946E-03 0.191E-04
 d Force =-0.9344094E+00[-0.938E+00,-0.931E+00]  d Ewald  =-0.9218812E+00-0.125E-01


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


    POTLOK:  cpu time      2.3310: real time      2.3366


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


 stress matrix after NEB project (eV)
      0.15868     -0.14709     -0.01753
     -0.14483     -0.00430      0.05286
     -0.01990      0.05303     -0.10855
  FORCES: max atom, RMS     0.084908    0.021946
  FORCE total and by dimension    0.229119    0.079278
  Stress total and by dimension    0.293091    0.158678
 Conjugate gradient step on ions:
 trial-energy change:   -0.000273  1 .order   -0.000300   -0.000881    0.000282
  (g-gl).g = 0.100E-02      g.g   = 0.110E-02  gl.gl    = 0.212E-02
 g(Force)  = 0.109E-02   g(Stress)= 0.107E-04 ortho     = 0.829E-04
 gamma     =   0.47393
 trial     =   0.77068
 opt step  =   0.56280  (harmonic =   0.58395) maximal distance =0.00134105
 next E    = -1001.541740   (d E  =  -0.00031)


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44297.18 KBytes
  max/ min on nodes  :       1694.35        957.84

    ORTHCH:  cpu time      0.1653: real time      0.1657
    POTLOK:  cpu time      2.3266: real time      2.3321
    EDDIAG:  cpu time      0.4834: real time      0.4846
     LOOP+:  cpu time    185.6691: real time    186.1287


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.5984: real time      2.6045
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6058: real time      2.6120

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.7181391E-04  (-0.3673825E-02)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678664 magnetization      -0.0562159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.39800581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98839117
  PAW double counting   =     84672.26655681   -92105.20572769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.10695190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54162961 eV

  energy without entropy =    -1001.54162961  energy(sigma->0) =    -1001.54162961


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




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


    TRIAL :  cpu time      3.0809: real time      3.0883
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0819: real time      3.0896

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1843100E-03  (-0.1843118E-03)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678664 magnetization      -0.0562159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.39800581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98839117
  PAW double counting   =     84672.26655681   -92105.20572769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.10713621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54181392 eV

  energy without entropy =    -1001.54181392  energy(sigma->0) =    -1001.54181392


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




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


    TRIAL :  cpu time      3.2841: real time      3.2919
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2851: real time      3.2933

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.9252442E-05  (-0.9251707E-05)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678664 magnetization      -0.0562159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.39800581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98839117
  PAW double counting   =     84672.26655681   -92105.20572769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.10714546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54182317 eV

  energy without entropy =    -1001.54182317  energy(sigma->0) =    -1001.54182317


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




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


    TRIAL :  cpu time      3.2867: real time      3.2945
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2882: real time      3.2961

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.9735959E-06  (-0.9732570E-06)
 number of electron     770.9999945 magnetization      -1.0000000
 augmentation part      164.0678664 magnetization      -0.0562159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.39800581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98839117
  PAW double counting   =     84672.26655681   -92105.20572769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.10714644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54182414 eV

  energy without entropy =    -1001.54182414  energy(sigma->0) =    -1001.54182414


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




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


    TRIAL :  cpu time      2.3172: real time      2.3227
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      2.4610: real time      2.4670

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.7437484E-07  (-0.7432021E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0686057 magnetization      -0.0562108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.39800581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98839117
  PAW double counting   =     84672.26655681   -92105.20572769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.10714651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54182422 eV

  energy without entropy =    -1001.54182422  energy(sigma->0) =    -1001.54182422


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.7788: real time      1.7830
    TRIAL :  cpu time      1.7698: real time      1.7742
    CORREC:  cpu time     12.8511: real time     12.8828
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time     16.9860: real time     17.0282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8974140E-04  (-0.4894032E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0700846 magnetization      -0.0562334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.12457918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97299517
  PAW double counting   =     84672.71608672   -92105.69372260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.32662241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54173448 eV

  energy without entropy =    -1001.54173448  energy(sigma->0) =    -1001.54173448


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




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


    POTLOK:  cpu time      0.4409: real time      0.4419
    SETDIJ:  cpu time      1.8634: real time      1.8678
    TRIAL :  cpu time      1.7943: real time      1.7988
    CORREC:  cpu time      3.1743: real time      3.1821
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.4168: real time      7.4352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8481271E-04  (-0.1044057E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0680955 magnetization      -0.0562321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.67198077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.99846662
  PAW double counting   =     84672.76478550   -92105.88976723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21662.65726161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164967 eV

  energy without entropy =    -1001.54164967  energy(sigma->0) =    -1001.54164967


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4411: real time      0.4422
    SETDIJ:  cpu time      1.8831: real time      1.8876
    TRIAL :  cpu time      1.7330: real time      1.7374
    CORREC:  cpu time      3.1745: real time      3.1822
    CHARGE:  cpu time      0.1421: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3752: real time      7.3933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033972E-03  (-0.9245295E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0686370 magnetization      -0.0562287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.26706781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98261399
  PAW double counting   =     84672.35559961   -92105.27536597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.25164070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54175306 eV

  energy without entropy =    -1001.54175306  energy(sigma->0) =    -1001.54175306


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4424
    SETDIJ:  cpu time      1.8505: real time      1.8549
    TRIAL :  cpu time      1.8552: real time      1.8598
    CORREC:  cpu time      3.1732: real time      3.1809
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.4650: real time      7.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043973E-04  (-0.2185676E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0687763 magnetization      -0.0562238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.30310956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98378576
  PAW double counting   =     84672.41981573   -92105.37848941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17787383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176350 eV

  energy without entropy =    -1001.54176350  energy(sigma->0) =    -1001.54176350


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4418
    SETDIJ:  cpu time      1.8439: real time      1.8483
    TRIAL :  cpu time      1.7582: real time      1.7626
    CORREC:  cpu time      3.1815: real time      3.1893
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3676: real time      7.3857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3027322E-05  (-0.1744566E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0688927 magnetization      -0.0562230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.25069295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98126200
  PAW double counting   =     84672.42197147   -92105.37914350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22927135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176653 eV

  energy without entropy =    -1001.54176653  energy(sigma->0) =    -1001.54176653


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.8574: real time      1.8618
    TRIAL :  cpu time      1.7765: real time      1.7827
    CORREC:  cpu time      3.2365: real time      3.2444
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4562: real time      7.4762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327528E-05  (-0.3025162E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0688451 magnetization      -0.0562220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.27473384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98210419
  PAW double counting   =     84672.45711486   -92105.42750027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19286061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176786 eV

  energy without entropy =    -1001.54176786  energy(sigma->0) =    -1001.54176786


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4434
    SETDIJ:  cpu time      1.8508: real time      1.8552
    TRIAL :  cpu time      1.8022: real time      1.8067
    CORREC:  cpu time      3.1985: real time      3.2063
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4385: real time      7.4569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5030597E-07  (-0.3041277E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0687911 magnetization      -0.0562211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.26942405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98176933
  PAW double counting   =     84672.46957180   -92105.43835667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19943603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176781 eV

  energy without entropy =    -1001.54176781  energy(sigma->0) =    -1001.54176781


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.9123: real time      1.9169
    TRIAL :  cpu time      1.8385: real time      1.8431
    CORREC:  cpu time      3.2062: real time      3.2140
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.5459: real time      7.5646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949520E-06  (-0.3711698E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0687450 magnetization      -0.0562196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.26195349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98136390
  PAW double counting   =     84672.48030689   -92105.44682667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.20876644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176800 eV

  energy without entropy =    -1001.54176800  energy(sigma->0) =    -1001.54176800


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      1.7440: real time      1.7483
    CORREC:  cpu time      3.1997: real time      3.2075
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.3883: real time      7.4063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2366141E-07  (-0.1810146E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0687331 magnetization      -0.0562190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.25750465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98099724
  PAW double counting   =     84672.50453029   -92105.47124497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21265371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176798 eV

  energy without entropy =    -1001.54176798  energy(sigma->0) =    -1001.54176798


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.8543: real time      1.8586
    TRIAL :  cpu time      1.7928: real time      1.7973
    CORREC:  cpu time      3.2522: real time      3.2602
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4861: real time      7.5044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048029E-06  (-0.2005229E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684209 magnetization      -0.0562126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.25670330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98089418
  PAW double counting   =     84672.51366052   -92105.48092877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21279853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176808 eV

  energy without entropy =    -1001.54176808  energy(sigma->0) =    -1001.54176808


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.7373: real time      1.7417
    CORREC:  cpu time      3.1840: real time      3.1919
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.3768: real time      7.3949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4875910E-06  (-0.1140986E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0683985 magnetization      -0.0562119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.22056752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97854891
  PAW double counting   =     84672.61997233   -92105.58246654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.25136357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176857 eV

  energy without entropy =    -1001.54176857  energy(sigma->0) =    -1001.54176857


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.8687: real time      1.8732
    TRIAL :  cpu time      1.8217: real time      1.8262
    CORREC:  cpu time      3.1880: real time      3.1958
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4656: real time      7.4840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6330083E-07  (-0.1360016E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0683979 magnetization      -0.0562117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.21991605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97842535
  PAW double counting   =     84672.63435418   -92105.59788531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.25085449
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176851 eV

  energy without entropy =    -1001.54176851  energy(sigma->0) =    -1001.54176851


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4433
    SETDIJ:  cpu time      1.8582: real time      1.8626
    TRIAL :  cpu time      1.7368: real time      1.7411
    CORREC:  cpu time      2.7382: real time      2.7447
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      6.9190: real time      6.9360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784210E-06  ( 0.4875802E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0683939 magnetization      -0.0562133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.22297853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97851284
  PAW double counting   =     84672.64245908   -92105.60784485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24602505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176869 eV

  energy without entropy =    -1001.54176869  energy(sigma->0) =    -1001.54176869


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.8814: real time      1.8859
    TRIAL :  cpu time      1.7427: real time      1.7470
    CORREC:  cpu time      3.1585: real time      3.1663
    CHARGE:  cpu time      0.1773: real time      0.1777
    --------------------------------------------
      LOOP:  cpu time      7.4063: real time      7.4244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301189E-05  (-0.5463610E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0683461 magnetization      -0.0562144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.23330741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97904486
  PAW double counting   =     84672.63407220   -92105.60147087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23421658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54176999 eV

  energy without entropy =    -1001.54176999  energy(sigma->0) =    -1001.54176999


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.8777: real time      1.8822
    TRIAL :  cpu time      1.7927: real time      1.7972
    CORREC:  cpu time      2.7042: real time      2.7106
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      6.9724: real time      6.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7086201E-06  ( 0.4961965E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0683883 magnetization      -0.0562149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.22540548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97879500
  PAW double counting   =     84672.61705528   -92105.57913965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.24718367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54177070 eV

  energy without entropy =    -1001.54177070  energy(sigma->0) =    -1001.54177070


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8741: real time      1.8786
    TRIAL :  cpu time      1.7685: real time      1.7729
    CORREC:  cpu time      2.7625: real time      2.7690
    CHARGE:  cpu time      0.1424: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      6.9949: real time      7.0118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9192008E-06  ( 0.2282240E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0683785 magnetization      -0.0562166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.23557985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97932342
  PAW double counting   =     84672.60602759   -92105.57075114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23489944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54177161 eV

  energy without entropy =    -1001.54177161  energy(sigma->0) =    -1001.54177161


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4427
    SETDIJ:  cpu time      1.8704: real time      1.8748
    TRIAL :  cpu time      1.7263: real time      1.7307
    CORREC:  cpu time      2.7685: real time      2.7751
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      6.9572: real time      6.9743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8697098E-06  ( 0.1035202E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684097 magnetization      -0.0562166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.23618911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97950993
  PAW double counting   =     84672.58240889   -92105.54444178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23716823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54177248 eV

  energy without entropy =    -1001.54177248  energy(sigma->0) =    -1001.54177248


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.8658: real time      1.8704
    TRIAL :  cpu time      1.7248: real time      1.7291
    CORREC:  cpu time      2.7418: real time      2.7483
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      6.9425: real time      6.9596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2412562E-06  ( 0.1554550E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684213 magnetization      -0.0562172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.24300659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97983126
  PAW double counting   =     84672.58067390   -92105.54509314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22828596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54177273 eV

  energy without entropy =    -1001.54177273  energy(sigma->0) =    -1001.54177273


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8926: real time      1.8970
    TRIAL :  cpu time      1.7441: real time      1.7484
    CORREC:  cpu time      3.1822: real time      3.1900
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4043: real time      7.4227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3555615E-06  (-0.1557119E-07)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684077 magnetization      -0.0562173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.24739154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98013586
  PAW double counting   =     84672.56526745   -92105.52931574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22457692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54177308 eV

  energy without entropy =    -1001.54177308  energy(sigma->0) =    -1001.54177308


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8803: real time      1.8848
    TRIAL :  cpu time      1.7364: real time      1.7407
    CORREC:  cpu time      3.1966: real time      3.2045
    EDDIAG:  cpu time      0.4860: real time      0.4872
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.8844: real time      7.9037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9124051E-08  (-0.6808521E-08)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684025 magnetization      -0.0562174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87660715
  Ewald energy   TEWEN  =     -5005.23934094
  -Hartree energ DENC   =    -64695.24506625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98005888
  PAW double counting   =     84672.56119137   -92105.52378845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22827646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54177309 eV

  energy without entropy =    -1001.54177309  energy(sigma->0) =    -1001.54177309


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


  average scaling for gradient   0.3056


 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 -88.1691       2 -54.4805       3 -51.8878       4 -54.7787       5 -55.1360
       6 -50.6808       7 -50.6415       8 -52.1150       9 -50.3853      10-103.7108
      11-105.4263      12-103.8852      13-104.8656      14-105.5323      15-103.9653
      16-105.1807      17-106.4727      18-105.5672      19-105.4126      20-105.4982
      21-105.5568      22-104.2087      23-105.5008      24 -85.2864      25 -85.4723
      26 -86.6470      27 -85.1879      28 -85.3386      29 -86.2091      30 -85.1227
      31 -83.7367      32 -85.8578      33 -85.4214      34 -84.4226      35 -85.3993
      36 -85.7210      37 -86.3938      38-126.1256      39-122.8470      40-125.5819
      41-126.3619      42-125.0342      43-125.5104      44-125.6187      45-125.0350
      46-122.4153      47-123.4819      48-127.8908      49-125.3122      50-126.0234
      51-125.4914      52-125.2760      53-124.8894      54-124.2130      55-123.1167
      56-123.3846      57-122.5498      58-125.3661      59-126.3156      60-127.4675
      61-125.4069      62-125.8652      63-125.4481      64-124.1939      65-125.2802
      66-125.0472      67-125.1712      68-125.6247      69-122.5390      70-125.4214
      71-127.0373      72-122.5647      73-126.3795      74-123.6924      75-123.1119
      76-124.9333      77-126.8764      78-126.6138      79-126.7449      80-122.9629
      81-127.0845      82-124.2548      83-122.6037      84-126.2699      85-123.6809
      86-125.3531      87-126.9248      88-125.3349      89-125.7217      90-123.9596
      91-125.4085      92-123.7615      93-123.0521      94-126.5499      95-127.2892
      96-125.4243      97-125.5379      98-123.9374      99-124.8784     100-126.3426
     101-124.9281     102-126.0726     103-126.8269     104-127.2373     105-122.4010
     106-123.8718     107-125.5831     108-124.6670     109-123.2795
 
 
 
 E-fermi :  -0.8076     XC(G=0):  -6.7299     alpha+bet : -6.1982

 Fermi energy:        -0.8075793283

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0917      1.00000
      2    -140.6316      1.00000
      3    -140.4292      1.00000
      4    -138.0480      1.00000
      5    -137.8123      1.00000
      6    -136.6112      1.00000
      7    -136.5660      1.00000
      8    -136.3192      1.00000
      9    -115.4421      1.00000
     10    -107.2972      1.00000
     11    -106.3914      1.00000
     12    -106.3805      1.00000
     13    -106.3571      1.00000
     14    -106.3257      1.00000
     15    -106.3229      1.00000
     16    -106.2464      1.00000
     17    -106.2376      1.00000
     18    -106.0037      1.00000
     19    -105.6884      1.00000
     20    -105.0308      1.00000
     21    -104.7888      1.00000
     22    -104.7109      1.00000
     23    -104.5337      1.00000
     24     -95.3419      1.00000
     25     -95.3118      1.00000
     26     -95.2844      1.00000
     27     -94.8597      1.00000
     28     -94.8323      1.00000
     29     -94.7597      1.00000
     30     -94.6700      1.00000
     31     -94.6397      1.00000
     32     -94.6368      1.00000
     33     -92.3400      1.00000
     34     -92.2309      1.00000
     35     -92.2178      1.00000
     36     -92.1090      1.00000
     37     -91.9921      1.00000
     38     -91.9770      1.00000
     39     -90.8341      1.00000
     40     -90.8296      1.00000
     41     -90.8153      1.00000
     42     -90.8119      1.00000
     43     -90.7817      1.00000
     44     -90.7515      1.00000
     45     -90.5458      1.00000
     46     -90.5310      1.00000
     47     -90.5254      1.00000
     48     -71.5014      1.00000
     49     -71.3618      1.00000
     50     -71.2631      1.00000
     51     -67.0561      1.00000
     52     -67.0277      1.00000
     53     -66.9932      1.00000
     54     -66.1485      1.00000
     55     -66.1431      1.00000
     56     -66.1363      1.00000
     57     -66.1259      1.00000
     58     -66.1073      1.00000
     59     -66.1029      1.00000
     60     -66.1015      1.00000
     61     -66.0908      1.00000
     62     -66.0796      1.00000
     63     -66.0598      1.00000
     64     -66.0520      1.00000
     65     -66.0485      1.00000
     66     -66.0481      1.00000
     67     -66.0119      1.00000
     68     -66.0068      1.00000
     69     -65.9985      1.00000
     70     -65.9952      1.00000
     71     -65.9951      1.00000
     72     -65.9768      1.00000
     73     -65.9228      1.00000
     74     -65.9131      1.00000
     75     -65.7783      1.00000
     76     -65.7325      1.00000
     77     -65.6852      1.00000
     78     -65.4402      1.00000
     79     -65.4221      1.00000
     80     -65.3882      1.00000
     81     -64.8060      1.00000
     82     -64.7732      1.00000
     83     -64.6969      1.00000
     84     -64.5590      1.00000
     85     -64.5169      1.00000
     86     -64.4902      1.00000
     87     -64.4732      1.00000
     88     -64.4433      1.00000
     89     -64.3808      1.00000
     90     -64.3022      1.00000
     91     -64.2648      1.00000
     92     -64.2188      1.00000
     93     -26.0461      1.00000
     94     -26.0302      1.00000
     95     -25.5101      1.00000
     96     -25.4651      1.00000
     97     -24.9911      1.00000
     98     -24.9652      1.00000
     99     -24.9153      1.00000
    100     -24.8484      1.00000
    101     -24.6911      1.00000
    102     -24.6183      1.00000
    103     -24.4331      1.00000
    104     -24.2995      1.00000
    105     -24.2180      1.00000
    106     -23.7728      1.00000
    107     -23.7397      1.00000
    108     -23.6070      1.00000
    109     -23.3896      1.00000
    110     -23.2788      1.00000
    111     -23.1997      1.00000
    112     -23.1678      1.00000
    113     -23.1390      1.00000
    114     -23.0831      1.00000
    115     -23.0651      1.00000
    116     -23.0369      1.00000
    117     -22.9433      1.00000
    118     -22.8475      1.00000
    119     -22.8165      1.00000
    120     -22.7930      1.00000
    121     -22.6816      1.00000
    122     -22.5998      1.00000
    123     -22.5066      1.00000
    124     -22.3705      1.00000
    125     -22.2744      1.00000
    126     -22.2284      1.00000
    127     -22.2013      1.00000
    128     -22.1242      1.00000
    129     -22.1121      1.00000
    130     -22.1005      1.00000
    131     -22.0224      1.00000
    132     -21.9952      1.00000
    133     -21.9683      1.00000
    134     -21.9652      1.00000
    135     -21.9053      1.00000
    136     -21.8886      1.00000
    137     -21.8616      1.00000
    138     -21.8321      1.00000
    139     -21.6935      1.00000
    140     -21.6486      1.00000
    141     -21.4769      1.00000
    142     -21.2990      1.00000
    143     -21.0971      1.00000
    144     -20.8871      1.00000
    145     -20.7969      1.00000
    146     -20.7214      1.00000
    147     -20.6850      1.00000
    148     -20.5982      1.00000
    149     -20.3797      1.00000
    150     -20.2944      1.00000
    151     -19.9820      1.00000
    152     -19.9729      1.00000
    153     -19.9341      1.00000
    154     -19.8420      1.00000
    155     -19.6091      1.00000
    156     -19.2985      1.00000
    157     -19.2503      1.00000
    158     -19.0663      1.00000
    159     -19.0079      1.00000
    160     -18.9289      1.00000
    161     -18.8317      1.00000
    162     -18.8129      1.00000
    163     -18.6228      1.00000
    164     -18.4743      1.00000
    165     -14.5252      1.00000
    166     -14.4646      1.00000
    167     -13.8700      1.00000
    168     -13.4902      1.00000
    169     -13.0854      1.00000
    170     -12.9009      1.00000
    171     -12.5522      1.00000
    172     -12.4117      1.00000
    173     -12.3320      1.00000
    174     -12.0395      1.00000
    175     -11.9316      1.00000
    176     -11.7094      1.00000
    177     -11.5299      1.00000
    178     -11.2841      1.00000
    179     -11.0442      1.00000
    180     -10.8920      1.00000
    181     -10.8451      1.00000
    182     -10.7505      1.00000
    183     -10.6179      1.00000
    184     -10.4801      1.00000
    185     -10.3901      1.00000
    186     -10.2744      1.00000
    187     -10.1561      1.00000
    188     -10.0465      1.00000
    189     -10.0114      1.00000
    190      -9.9383      1.00000
    191      -9.8873      1.00000
    192      -9.8127      1.00000
    193      -9.7030      1.00000
    194      -9.6192      1.00000
    195      -9.4729      1.00000
    196      -9.3882      1.00000
    197      -9.3531      1.00000
    198      -9.2316      1.00000
    199      -9.1522      1.00000
    200      -9.0947      1.00000
    201      -9.0066      1.00000
    202      -8.9619      1.00000
    203      -8.9437      1.00000
    204      -8.8691      1.00000
    205      -8.8385      1.00000
    206      -8.7738      1.00000
    207      -8.7069      1.00000
    208      -8.6802      1.00000
    209      -8.6561      1.00000
    210      -8.5488      1.00000
    211      -8.5144      1.00000
    212      -8.4747      1.00000
    213      -8.3392      1.00000
    214      -8.3128      1.00000
    215      -8.2699      1.00000
    216      -8.0903      1.00000
    217      -8.0273      1.00000
    218      -7.9831      1.00000
    219      -7.8868      1.00000
    220      -7.8541      1.00000
    221      -7.7944      1.00000
    222      -7.7619      1.00000
    223      -7.6728      1.00000
    224      -7.6330      1.00000
    225      -7.6006      1.00000
    226      -7.5764      1.00000
    227      -7.5519      1.00000
    228      -7.4259      1.00000
    229      -7.3850      1.00000
    230      -7.3490      1.00000
    231      -7.3114      1.00000
    232      -7.2028      1.00000
    233      -7.0899      1.00000
    234      -7.0089      1.00000
    235      -6.9829      1.00000
    236      -6.9681      1.00000
    237      -6.9246      1.00000
    238      -6.9005      1.00000
    239      -6.8335      1.00000
    240      -6.7947      1.00000
    241      -6.7425      1.00000
    242      -6.7006      1.00000
    243      -6.6288      1.00000
    244      -6.5808      1.00000
    245      -6.5379      1.00000
    246      -6.5004      1.00000
    247      -6.4565      1.00000
    248      -6.4432      1.00000
    249      -6.3680      1.00000
    250      -6.2860      1.00000
    251      -6.2753      1.00000
    252      -6.2305      1.00000
    253      -6.2229      1.00000
    254      -6.1857      1.00000
    255      -6.1615      1.00000
    256      -6.1372      1.00000
    257      -6.0778      1.00000
    258      -6.0676      1.00000
    259      -6.0346      1.00000
    260      -5.9758      1.00000
    261      -5.9618      1.00000
    262      -5.9482      1.00000
    263      -5.9251      1.00000
    264      -5.8829      1.00000
    265      -5.8405      1.00000
    266      -5.8253      1.00000
    267      -5.7642      1.00000
    268      -5.7459      1.00000
    269      -5.7355      1.00000
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    272      -5.6205      1.00000
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    277      -5.5020      1.00000
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    280      -5.4676      1.00000
    281      -5.4125      1.00000
    282      -5.3995      1.00000
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    286      -5.3273      1.00000
    287      -5.2796      1.00000
    288      -5.2684      1.00000
    289      -5.2411      1.00000
    290      -5.2224      1.00000
    291      -5.1694      1.00000
    292      -5.1509      1.00000
    293      -5.1188      1.00000
    294      -5.1021      1.00000
    295      -5.0759      1.00000
    296      -5.0284      1.00000
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    299      -4.9049      1.00000
    300      -4.8950      1.00000
    301      -4.8788      1.00000
    302      -4.8400      1.00000
    303      -4.8243      1.00000
    304      -4.7550      1.00000
    305      -4.7053      1.00000
    306      -4.6685      1.00000
    307      -4.6138      1.00000
    308      -4.5346      1.00000
    309      -4.5068      1.00000
    310      -4.4788      1.00000
    311      -4.4385      1.00000
    312      -4.4135      1.00000
    313      -4.3866      1.00000
    314      -4.3483      1.00000
    315      -4.2870      1.00000
    316      -4.2541      1.00000
    317      -4.2350      1.00000
    318      -4.1932      1.00000
    319      -4.1610      1.00000
    320      -4.1469      1.00000
    321      -4.1071      1.00000
    322      -4.0816      1.00000
    323      -4.0516      1.00000
    324      -4.0352      1.00000
    325      -4.0058      1.00000
    326      -3.9858      1.00000
    327      -3.9560      1.00000
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    336      -3.6940      1.00000
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    344      -3.4851      1.00000
    345      -3.4182      1.00000
    346      -3.3448      1.00000
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    365      -2.5009      1.00000
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    370      -2.2635      1.00000
    371      -2.1590      1.00000
    372      -2.0670      1.00000
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    374      -1.8761      1.00000
    375      -1.8738      1.00000
    376      -1.8088      1.00000
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    379      -1.6672      1.00000
    380      -1.5898      1.00000
    381      -1.5052      1.00000
    382      -1.4686      1.00000
    383      -1.3384      1.00000
    384      -1.1177      1.00000
    385      -1.1139      1.00000
    386       0.5327      0.00000
    387       2.1931      0.00000
    388       3.6984      0.00000
    389       4.0073      0.00000
    390       4.2734      0.00000
    391       4.5245      0.00000
    392       4.6325      0.00000
    393       4.7965      0.00000
    394       4.9389      0.00000
    395       4.9992      0.00000
    396       5.0969      0.00000
    397       5.1467      0.00000
    398       5.2235      0.00000
    399       5.2864      0.00000
    400       5.3307      0.00000
    401       5.4425      0.00000
    402       5.5524      0.00000
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    409       5.9227      0.00000
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    411       6.0496      0.00000
    412       6.1005      0.00000
    413       6.1183      0.00000
    414       6.1612      0.00000
    415       6.1855      0.00000
    416       6.1949      0.00000
    417       6.3063      0.00000
    418       6.3692      0.00000
    419       6.4041      0.00000
    420       6.4314      0.00000
    421       6.4504      0.00000
    422       6.4953      0.00000
    423       6.5101      0.00000
    424       6.5956      0.00000
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    426       6.6790      0.00000
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    448       7.5052      0.00000
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    450       7.5526      0.00000
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    452       7.6202      0.00000
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    456       7.7353      0.00000
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    478       8.4253      0.00000
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    520       9.7649      0.00000
 Fermi energy:        -0.8075793283

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0918      1.00000
      2    -140.7260      1.00000
      3    -140.4292      1.00000
      4    -138.0480      1.00000
      5    -137.8123      1.00000
      6    -136.6112      1.00000
      7    -136.5660      1.00000
      8    -136.3193      1.00000
      9    -115.4495      1.00000
     10    -107.2974      1.00000
     11    -106.3914      1.00000
     12    -106.3805      1.00000
     13    -106.3571      1.00000
     14    -106.3257      1.00000
     15    -106.3229      1.00000
     16    -106.2465      1.00000
     17    -106.2376      1.00000
     18    -106.0037      1.00000
     19    -105.6884      1.00000
     20    -105.0308      1.00000
     21    -104.7888      1.00000
     22    -104.7109      1.00000
     23    -104.5337      1.00000
     24     -95.3422      1.00000
     25     -95.3119      1.00000
     26     -95.2845      1.00000
     27     -94.9829      1.00000
     28     -94.9622      1.00000
     29     -94.9320      1.00000
     30     -94.6700      1.00000
     31     -94.6397      1.00000
     32     -94.6368      1.00000
     33     -92.3400      1.00000
     34     -92.2309      1.00000
     35     -92.2178      1.00000
     36     -92.1090      1.00000
     37     -91.9921      1.00000
     38     -91.9770      1.00000
     39     -90.8341      1.00000
     40     -90.8296      1.00000
     41     -90.8153      1.00000
     42     -90.8119      1.00000
     43     -90.7817      1.00000
     44     -90.7515      1.00000
     45     -90.5458      1.00000
     46     -90.5310      1.00000
     47     -90.5253      1.00000
     48     -71.5091      1.00000
     49     -71.3720      1.00000
     50     -71.2669      1.00000
     51     -67.0565      1.00000
     52     -67.0279      1.00000
     53     -66.9934      1.00000
     54     -66.1485      1.00000
     55     -66.1431      1.00000
     56     -66.1363      1.00000
     57     -66.1259      1.00000
     58     -66.1073      1.00000
     59     -66.1030      1.00000
     60     -66.1015      1.00000
     61     -66.0908      1.00000
     62     -66.0796      1.00000
     63     -66.0598      1.00000
     64     -66.0520      1.00000
     65     -66.0485      1.00000
     66     -66.0481      1.00000
     67     -66.0119      1.00000
     68     -66.0068      1.00000
     69     -65.9985      1.00000
     70     -65.9953      1.00000
     71     -65.9952      1.00000
     72     -65.9769      1.00000
     73     -65.9229      1.00000
     74     -65.9132      1.00000
     75     -65.7783      1.00000
     76     -65.7325      1.00000
     77     -65.6852      1.00000
     78     -65.4402      1.00000
     79     -65.4221      1.00000
     80     -65.3882      1.00000
     81     -64.8060      1.00000
     82     -64.7732      1.00000
     83     -64.6969      1.00000
     84     -64.5590      1.00000
     85     -64.5169      1.00000
     86     -64.4902      1.00000
     87     -64.4732      1.00000
     88     -64.4433      1.00000
     89     -64.3808      1.00000
     90     -64.3022      1.00000
     91     -64.2648      1.00000
     92     -64.2188      1.00000
     93     -26.0784      1.00000
     94     -26.0306      1.00000
     95     -25.5492      1.00000
     96     -25.4680      1.00000
     97     -24.9992      1.00000
     98     -24.9700      1.00000
     99     -24.9640      1.00000
    100     -24.8496      1.00000
    101     -24.6919      1.00000
    102     -24.6184      1.00000
    103     -24.4331      1.00000
    104     -24.2999      1.00000
    105     -24.2555      1.00000
    106     -23.7888      1.00000
    107     -23.7411      1.00000
    108     -23.6301      1.00000
    109     -23.4373      1.00000
    110     -23.2797      1.00000
    111     -23.2016      1.00000
    112     -23.1707      1.00000
    113     -23.1391      1.00000
    114     -23.0835      1.00000
    115     -23.0744      1.00000
    116     -23.0394      1.00000
    117     -22.9452      1.00000
    118     -22.9122      1.00000
    119     -22.8290      1.00000
    120     -22.8035      1.00000
    121     -22.6838      1.00000
    122     -22.6002      1.00000
    123     -22.5067      1.00000
    124     -22.3707      1.00000
    125     -22.2753      1.00000
    126     -22.2310      1.00000
    127     -22.2024      1.00000
    128     -22.1249      1.00000
    129     -22.1122      1.00000
    130     -22.1006      1.00000
    131     -22.0225      1.00000
    132     -21.9959      1.00000
    133     -21.9683      1.00000
    134     -21.9654      1.00000
    135     -21.9054      1.00000
    136     -21.8887      1.00000
    137     -21.8617      1.00000
    138     -21.8321      1.00000
    139     -21.6935      1.00000
    140     -21.6486      1.00000
    141     -21.4770      1.00000
    142     -21.2990      1.00000
    143     -21.0971      1.00000
    144     -20.8871      1.00000
    145     -20.7969      1.00000
    146     -20.7214      1.00000
    147     -20.6850      1.00000
    148     -20.5982      1.00000
    149     -20.3798      1.00000
    150     -20.2945      1.00000
    151     -19.9820      1.00000
    152     -19.9729      1.00000
    153     -19.9341      1.00000
    154     -19.8421      1.00000
    155     -19.6091      1.00000
    156     -19.2986      1.00000
    157     -19.2505      1.00000
    158     -19.0665      1.00000
    159     -19.0080      1.00000
    160     -18.9289      1.00000
    161     -18.8318      1.00000
    162     -18.8130      1.00000
    163     -18.6228      1.00000
    164     -18.4743      1.00000
    165     -14.5875      1.00000
    166     -14.4830      1.00000
    167     -13.9180      1.00000
    168     -13.5179      1.00000
    169     -13.1325      1.00000
    170     -12.9014      1.00000
    171     -12.5527      1.00000
    172     -12.4205      1.00000
    173     -12.3624      1.00000
    174     -12.0475      1.00000
    175     -11.9331      1.00000
    176     -11.7324      1.00000
    177     -11.5435      1.00000
    178     -11.2994      1.00000
    179     -11.0564      1.00000
    180     -10.9019      1.00000
    181     -10.8663      1.00000
    182     -10.7618      1.00000
    183     -10.6208      1.00000
    184     -10.4826      1.00000
    185     -10.3985      1.00000
    186     -10.2880      1.00000
    187     -10.1682      1.00000
    188     -10.0585      1.00000
    189     -10.0195      1.00000
    190      -9.9457      1.00000
    191      -9.8907      1.00000
    192      -9.8158      1.00000
    193      -9.7263      1.00000
    194      -9.6222      1.00000
    195      -9.4762      1.00000
    196      -9.3989      1.00000
    197      -9.3546      1.00000
    198      -9.2338      1.00000
    199      -9.1550      1.00000
    200      -9.0988      1.00000
    201      -9.0112      1.00000
    202      -8.9638      1.00000
    203      -8.9444      1.00000
    204      -8.8757      1.00000
    205      -8.8411      1.00000
    206      -8.7958      1.00000
    207      -8.7142      1.00000
    208      -8.6868      1.00000
    209      -8.6590      1.00000
    210      -8.5519      1.00000
    211      -8.5167      1.00000
    212      -8.4768      1.00000
    213      -8.3425      1.00000
    214      -8.3170      1.00000
    215      -8.2742      1.00000
    216      -8.1560      1.00000
    217      -8.0293      1.00000
    218      -7.9879      1.00000
    219      -7.8878      1.00000
    220      -7.8648      1.00000
    221      -7.8284      1.00000
    222      -7.7888      1.00000
    223      -7.6837      1.00000
    224      -7.6413      1.00000
    225      -7.6079      1.00000
    226      -7.5802      1.00000
    227      -7.5556      1.00000
    228      -7.4325      1.00000
    229      -7.4234      1.00000
    230      -7.3660      1.00000
    231      -7.3139      1.00000
    232      -7.2789      1.00000
    233      -7.1020      1.00000
    234      -7.0235      1.00000
    235      -7.0024      1.00000
    236      -6.9719      1.00000
    237      -6.9359      1.00000
    238      -6.9050      1.00000
    239      -6.8465      1.00000
    240      -6.8198      1.00000
    241      -6.7793      1.00000
    242      -6.7214      1.00000
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    244      -6.5980      1.00000
    245      -6.5506      1.00000
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    250      -6.2976      1.00000
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    253      -6.2252      1.00000
    254      -6.1900      1.00000
    255      -6.1695      1.00000
    256      -6.1511      1.00000
    257      -6.0808      1.00000
    258      -6.0720      1.00000
    259      -6.0489      1.00000
    260      -5.9953      1.00000
    261      -5.9653      1.00000
    262      -5.9511      1.00000
    263      -5.9270      1.00000
    264      -5.8851      1.00000
    265      -5.8421      1.00000
    266      -5.8323      1.00000
    267      -5.7710      1.00000
    268      -5.7487      1.00000
    269      -5.7443      1.00000
    270      -5.6963      1.00000
    271      -5.6378      1.00000
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    274      -5.5744      1.00000
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    276      -5.5266      1.00000
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    278      -5.4870      1.00000
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    280      -5.4700      1.00000
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    290      -5.2242      1.00000
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    298      -4.9612      1.00000
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    300      -4.8969      1.00000
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    318      -4.2043      1.00000
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    326      -3.9905      1.00000
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    476       8.3435      0.00000
    477       8.3522      0.00000
    478       8.4204      0.00000
    479       8.4316      0.00000
    480       8.4659      0.00000
    481       8.4916      0.00000
    482       8.5150      0.00000
    483       8.5499      0.00000
    484       8.5841      0.00000
    485       8.6396      0.00000
    486       8.6587      0.00000
    487       8.6761      0.00000
    488       8.6898      0.00000
    489       8.6921      0.00000
    490       8.7549      0.00000
    491       8.7612      0.00000
    492       8.7996      0.00000
    493       8.8153      0.00000
    494       8.9211      0.00000
    495       8.9397      0.00000
    496       8.9495      0.00000
    497       8.9989      0.00000
    498       9.0239      0.00000
    499       9.0611      0.00000
    500       9.1081      0.00000
    501       9.1431      0.00000
    502       9.1593      0.00000
    503       9.1649      0.00000
    504       9.2290      0.00000
    505       9.2340      0.00000
    506       9.2783      0.00000
    507       9.3006      0.00000
    508       9.3473      0.00000
    509       9.3992      0.00000
    510       9.4302      0.00000
    511       9.4692      0.00000
    512       9.5244      0.00000
    513       9.5426      0.00000
    514       9.5782      0.00000
    515       9.5949      0.00000
    516       9.6173      0.00000
    517       9.7137      0.00000
    518       9.7151      0.00000
    519       9.7370      0.00000
    520       9.7519      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.312 -16.513   0.057  -0.054  -0.145   0.049  -0.048
 16.312   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.513  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.057  -0.006   0.015 -74.319   0.009  -0.070 -64.790   0.011
 -0.054   0.006  -0.017   0.009 -74.154   0.008   0.011 -64.638
 -0.145   0.018  -0.039  -0.070   0.008 -74.185  -0.062   0.003
  0.049  -0.004   0.010 -64.790   0.011  -0.062 -56.535   0.012
 -0.048   0.005  -0.009   0.011 -64.638   0.003   0.012 -56.396
 -0.128   0.016  -0.020  -0.062   0.003 -64.670  -0.056   0.001
  0.019  -0.014   0.013   8.083  -0.021  -0.005   4.610  -0.026
 -0.024   0.012   0.002  -0.021   8.061   0.032  -0.026   4.561
 -0.073   0.024   0.009  -0.005   0.032   8.098   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.039  -0.085   0.008
  0.013   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.001  -0.023  -0.032   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.003  -0.038  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.026   0.001   0.023  -0.022
 -0.009   0.000  -0.086   0.014   0.033  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.076   0.020  -0.001   0.069
 -0.040   0.003  -0.047   0.023  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.018  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.018   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.001   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.021
  0.013   0.011   0.005   0.009  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.041  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.056  -0.054  -0.146   0.049  -0.048
 16.314   3.741  -6.541  -0.006   0.006   0.019  -0.004   0.005
-16.515  -6.541  15.578   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.006   0.015 -74.325   0.008  -0.070 -64.795   0.010
 -0.054   0.006  -0.017   0.008 -74.160   0.010   0.010 -64.643
 -0.146   0.019  -0.039  -0.070   0.010 -74.189  -0.063   0.005
  0.049  -0.004   0.010 -64.795   0.010  -0.063 -56.539   0.011
 -0.048   0.005  -0.009   0.010 -64.643   0.005   0.011 -56.400
 -0.128   0.016  -0.020  -0.063   0.005 -64.674  -0.056   0.002
  0.019  -0.014   0.013   8.078  -0.021  -0.005   4.606  -0.026
 -0.024   0.012   0.003  -0.021   8.058   0.032  -0.026   4.559
 -0.074   0.024   0.009  -0.005   0.032   8.095   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.039  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.002  -0.022  -0.032   0.058  -0.020  -0.026
  0.008  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.057   0.026  -0.026   0.001   0.023  -0.022
 -0.010   0.001  -0.085   0.014   0.033  -0.045   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.020  -0.000   0.069
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.010   0.022  -0.018  -0.056  -0.008   0.014  -0.047  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.029  -0.005  -0.032   0.029  -0.002  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.001   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.001   0.050   0.187  -0.000  -0.055  -0.201   0.000   0.001   0.005   0.132  -0.138  -0.227   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001   2.318   0.162  -0.137  -0.370  -0.173   0.144   0.009   0.004  -0.003   0.045  -0.027  -0.074   0.094
 -0.000   0.050   0.001   0.162   3.008  -0.081  -0.173  -1.108   0.085   0.004   0.026  -0.001   0.031   0.059   0.080  -0.160
 -0.002   0.187   0.001  -0.137  -0.081   2.761   0.144   0.085  -0.845  -0.003  -0.001   0.021   0.016   0.104   0.081  -0.207
 -0.000  -0.000   0.000  -0.370  -0.173   0.144   0.433   0.185  -0.152  -0.011  -0.004   0.004  -0.049   0.030   0.080  -0.103
  0.001  -0.055  -0.001  -0.173  -1.108   0.085   0.185   1.220  -0.089  -0.004  -0.030   0.001  -0.034  -0.065  -0.087   0.175
  0.002  -0.201  -0.001   0.144   0.085  -0.845  -0.152  -0.089   0.941   0.004   0.001  -0.024  -0.017  -0.113  -0.089   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.045   0.031   0.016  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.138   0.000  -0.027   0.059   0.104   0.030  -0.065  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.227   0.000  -0.074   0.080   0.081   0.080  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.207  -0.103   0.175   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.055   0.146  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.005  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.012   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.019   0.014   0.000  -0.001  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.014   0.047   0.053   0.015  -0.051  -0.057  -0.000   0.001   0.001   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.022  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001   0.000  -0.002   0.001  -0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2568: real time      0.2575
    STRESS:  cpu time      2.6210: real time      2.6272
    FORCOR:  cpu time      0.4084: real time      0.4094
    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  1008.87661  1008.87661  1008.87661
  Ewald    1573.97766 -3457.20552 -3122.35761  -545.52972  1516.14762 -2642.67890
  Hartree 24370.07412 20139.11367 20186.05665  -535.60299  1345.54478 -2481.49386
  E(xc)   -4578.75344 -4578.41005 -4577.70552    -0.45127     0.17855    -0.29231
  Local  -41335.34543-32090.48545-32449.55973  1078.92391 -2856.28586  5120.05629
  n-local   448.89609   432.06740   421.34942     7.46596    -4.82389     3.89422
  augment  3750.35584  3750.74754  3750.51426    -1.10239    -0.78486     0.53773
  Kinetic 14762.01073 14795.29831 14782.74961    -3.80421     0.06398    -0.03243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09217     0.00252    -0.07631    -0.10072     0.04032    -0.00926
  in kB       0.06509     0.00178    -0.05388    -0.07112     0.02847    -0.00654
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.90
      direct lattice vectors                 reciprocal lattice vectors
    13.833874084  0.113001608  0.124127938     0.071944564  0.042133400 -0.000267290
    -6.811169074 11.629354313 -0.158439449    -0.000706199  0.085586448  0.000789972
     0.127422719 -0.128522647 14.038202977    -0.000644115  0.000593405  0.071245468

  length of vectors
    13.834892457 13.478093670 14.039369553     0.083374547  0.085593007  0.071250851


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.731E+03 0.435E+03 -.513E+03   0.726E+03 -.435E+03 0.512E+03   0.559E+01 0.284E+00 0.365E+00
   -.334E+02 0.228E+03 0.224E+03   0.292E+02 -.228E+03 -.223E+03   0.417E+01 0.111E+00 -.127E+01
   -.498E+02 -.280E+03 -.156E+03   0.497E+02 0.291E+03 0.158E+03   0.120E+00 -.107E+02 -.195E+01
   -.646E+03 -.825E+03 0.222E+03   0.648E+03 0.836E+03 -.223E+03   -.150E+01 -.111E+02 0.105E+01
   0.199E+03 0.345E+03 0.232E+02   -.200E+03 -.349E+03 -.269E+02   0.886E+00 0.390E+01 0.373E+01
   -.320E+02 -.321E+03 -.246E+03   0.290E+02 0.320E+03 0.247E+03   0.295E+01 0.863E+00 -.119E+01
   -.296E+03 -.142E+03 0.240E+03   0.298E+03 0.144E+03 -.242E+03   -.231E+01 -.202E+01 0.147E+01
   0.316E+01 0.359E+03 0.332E+03   -.134E+02 -.352E+03 -.322E+03   0.103E+02 -.727E+01 -.969E+01
   0.324E-01 0.294E+03 0.194E+03   0.190E+01 -.292E+03 -.192E+03   -.193E+01 -.149E+01 -.159E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.145E+00 0.666E+01 0.200E+01
   0.485E+02 0.281E+03 0.375E+02   -.357E+02 -.282E+03 -.402E+02   -.128E+02 0.156E+00 0.270E+01
   -.234E+03 -.426E+02 -.211E+03   0.241E+03 0.361E+02 0.209E+03   -.685E+01 0.652E+01 0.195E+01
   0.326E+02 -.274E+03 -.149E+03   -.372E+02 0.270E+03 0.149E+03   0.460E+01 0.387E+01 -.602E-01
   0.239E+03 -.472E+02 0.262E+03   -.239E+03 0.516E+02 -.254E+03   0.515E-01 -.438E+01 -.842E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.144E+01 -.581E+00 0.699E+01
   -.773E+01 0.260E+03 0.274E+03   0.108E+02 -.266E+03 -.276E+03   -.304E+01 0.545E+01 0.255E+01
   -.448E+02 0.139E+03 -.358E+03   0.417E+02 -.145E+03 0.362E+03   0.314E+01 0.634E+01 -.395E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.703E+00 0.395E+01 0.581E+01
   0.279E+03 -.690E+02 0.296E+03   -.277E+03 0.730E+02 -.283E+03   -.185E+01 -.407E+01 -.126E+02
   0.307E+03 -.127E+03 0.190E+03   -.298E+03 0.124E+03 -.199E+03   -.960E+01 0.307E+01 0.862E+01
   0.121E+01 -.299E+03 -.314E+03   -.138E+02 0.303E+03 0.315E+03   0.126E+02 -.325E+01 -.856E+00
   0.173E+03 0.172E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.146E+01 -.779E+01 -.379E+01
   0.887E+01 -.298E+03 -.297E+03   -.638E+01 0.295E+03 0.284E+03   -.248E+01 0.305E+01 0.124E+02
   0.122E+03 0.592E+02 -.118E+03   -.124E+03 -.578E+02 0.123E+03   0.233E+01 -.151E+01 -.538E+01
   0.973E+02 0.937E+02 -.845E+02   -.939E+02 -.981E+02 0.815E+02   -.359E+01 0.466E+01 0.324E+01
   -.939E+02 -.125E+03 0.148E+02   0.100E+03 0.127E+03 -.194E+02   -.657E+01 -.180E+01 0.473E+01
   0.765E+02 -.129E+03 0.106E+03   -.798E+02 0.132E+03 -.102E+03   0.342E+01 -.260E+01 -.444E+01
   0.955E+02 -.721E+02 0.117E+03   -.964E+02 0.722E+02 -.124E+03   0.921E+00 -.741E-01 0.672E+01
   -.208E+02 0.110E+02 -.199E+03   0.203E+02 -.885E+01 0.205E+03   0.539E+00 -.229E+01 -.634E+01
   -.762E+02 0.124E+03 -.113E+03   0.731E+02 -.123E+03 0.108E+03   0.324E+01 -.114E+01 0.491E+01
   -.806E+02 0.866E+02 -.979E+02   0.798E+02 -.875E+02 0.966E+02   0.808E+00 0.960E+00 0.138E+01
   0.161E+03 0.151E+03 0.170E+03   -.158E+03 -.141E+03 -.166E+03   -.325E+01 -.974E+01 -.381E+01
   -.422E+02 -.593E+02 0.946E+02   0.397E+02 0.629E+02 -.939E+02   0.266E+01 -.385E+01 -.732E+00
   -.113E+03 -.467E+02 0.524E+02   0.114E+03 0.436E+02 -.520E+02   -.108E+01 0.319E+01 -.475E+00
   0.137E+03 -.833E+01 -.993E+02   -.131E+03 0.358E+01 0.981E+02   -.679E+01 0.498E+01 0.125E+01
   0.638E+02 -.960E+02 0.748E+02   -.625E+02 0.954E+02 -.808E+02   -.141E+01 0.714E+00 0.630E+01
   0.873E+02 0.954E+02 -.517E+02   -.854E+02 -.907E+02 0.537E+02   -.201E+01 -.497E+01 -.208E+01
   -.138E+03 0.215E+03 -.134E+03   0.177E+03 -.213E+03 0.135E+03   -.394E+02 -.202E+01 -.182E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.171E+02 0.401E+01
   0.858E+02 -.162E+03 -.353E+03   -.669E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.222E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.426E+01 0.283E+02
   0.294E+03 -.267E+03 0.351E+03   -.285E+03 0.315E+03 -.359E+03   -.899E+01 -.485E+02 0.862E+01
   0.452E+02 -.106E+03 -.285E+03   -.217E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.199E+02
   -.645E+02 -.130E+03 0.228E+03   0.843E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.598E+02 -.200E+03 -.207E+03   -.299E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.604E+01
   0.238E+03 -.235E+03 0.185E+03   -.256E+03 0.252E+03 -.188E+03   0.191E+02 -.176E+02 0.301E+01
   0.143E+03 -.161E+03 0.706E+02   -.155E+03 0.182E+03 -.639E+02   0.117E+02 -.202E+02 -.673E+01
   -.268E+03 0.433E+02 -.454E+02   0.268E+03 -.533E+02 0.654E+02   0.617E+00 0.100E+02 -.200E+02
   -.692E+02 -.104E+03 0.322E+03   0.898E+02 0.891E+02 -.344E+03   -.207E+02 0.145E+02 0.221E+02
   0.140E+03 0.972E+02 -.326E+03   -.170E+03 -.858E+02 0.343E+03   0.297E+02 -.114E+02 -.165E+02
   -.353E+02 0.156E+03 0.311E+03   0.122E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.160E+03 -.396E+03   -.128E+03 -.151E+03 0.425E+03   0.227E+02 -.846E+01 -.287E+02
   -.732E+02 0.476E+02 0.117E+03   0.528E+02 -.522E+02 -.121E+03   0.205E+02 0.466E+01 0.439E+01
   0.892E+02 0.130E+03 -.320E+03   -.106E+03 -.117E+03 0.344E+03   0.165E+02 -.129E+02 -.243E+02
   0.862E+02 0.175E+03 0.456E+03   -.894E+02 -.185E+03 -.481E+03   0.329E+01 0.102E+02 0.248E+02
   -.146E+03 -.893E+02 -.209E+03   0.144E+03 0.884E+02 0.230E+03   0.251E+01 0.907E+00 -.207E+02
   -.244E+02 -.190E+03 -.893E+02   0.176E+02 0.194E+03 0.964E+02   0.680E+01 -.419E+01 -.707E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.135E+03 -.154E+03   0.187E+02 0.295E+02 0.597E+01
   -.926E+01 0.481E+03 -.542E+02   0.222E+02 -.510E+03 0.694E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.175E+03 0.246E+03 -.276E+03   0.149E+02 -.101E+02 0.418E+01
   0.332E+03 0.515E+02 0.968E+02   -.355E+03 -.758E+02 -.922E+02   0.238E+02 0.243E+02 -.468E+01
   -.466E+02 0.339E+03 -.192E+03   0.677E+02 -.360E+03 0.217E+03   -.211E+02 0.215E+02 -.248E+02
   0.357E+03 -.165E+03 -.115E+03   -.380E+03 0.154E+03 0.143E+03   0.226E+02 0.107E+02 -.275E+02
   -.108E+03 0.396E+03 -.155E+02   0.133E+03 -.415E+03 0.279E+02   -.250E+02 0.190E+02 -.124E+02
   0.754E+02 -.411E+03 0.409E+02   -.996E+02 0.426E+03 -.601E+02   0.244E+02 -.153E+02 0.192E+02
   -.356E+03 0.608E+02 -.141E+03   0.382E+03 -.445E+02 0.134E+03   -.265E+02 -.163E+02 0.714E+01
   0.228E+03 -.318E+03 -.787E+02   -.265E+03 0.328E+03 0.799E+02   0.370E+02 -.107E+02 -.126E+01
   0.906E+02 -.363E+03 -.129E+01   -.118E+03 0.380E+03 -.131E+02   0.275E+02 -.163E+02 0.144E+02
   -.351E+03 -.301E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.147E+02 -.186E+02 -.157E+02
   -.309E+03 -.212E+02 -.760E+02   0.335E+03 0.437E+02 0.701E+02   -.254E+02 -.226E+02 0.593E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.119E+03   0.120E+02 0.283E+02 0.126E+02
   0.682E+02 0.221E+03 0.109E+03   -.681E+02 -.227E+03 -.118E+03   -.865E-01 0.679E+01 0.896E+01
   0.531E+02 0.189E+03 0.166E+03   -.750E+02 -.180E+03 -.164E+03   0.220E+02 -.956E+01 -.198E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.986E+01 -.870E+01 -.799E+01
   -.632E+02 -.295E+03 -.459E+03   0.639E+02 0.308E+03 0.483E+03   -.691E+00 -.130E+02 -.234E+02
   0.195E+03 0.173E+03 -.349E+03   -.223E+03 -.159E+03 0.373E+03   0.286E+02 -.140E+02 -.245E+02
   -.102E+03 0.217E+03 0.407E+03   0.921E+02 -.230E+03 -.438E+03   0.950E+01 0.128E+02 0.315E+02
   0.135E+03 -.734E+02 0.393E+03   -.142E+03 0.466E+02 -.419E+03   0.726E+01 0.269E+02 0.260E+02
   0.204E+02 0.315E+03 -.333E+03   -.271E+02 -.316E+03 0.363E+03   0.674E+01 0.112E+01 -.298E+02
   0.389E+02 0.363E+03 0.299E+03   -.396E+02 -.380E+03 -.315E+03   0.623E+00 0.173E+02 0.162E+02
   0.183E+03 0.992E+02 -.275E+03   -.200E+03 -.109E+03 0.308E+03   0.173E+02 0.998E+01 -.322E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.900E+02 -.349E+03   -.173E+02 0.199E+02 0.258E+02
   -.352E+03 -.890E+02 0.447E+03   0.371E+03 0.892E+02 -.471E+03   -.183E+02 -.142E+00 0.239E+02
   -.724E+02 -.127E+03 -.332E+03   0.979E+02 0.127E+03 0.361E+03   -.256E+02 -.403E+00 -.289E+02
   0.901E+02 0.255E+03 0.469E+03   -.976E+02 -.266E+03 -.494E+03   0.751E+01 0.103E+02 0.244E+02
   0.166E+03 -.628E+02 0.302E+03   -.158E+03 0.856E+02 -.318E+03   -.825E+01 -.229E+02 0.157E+02
   -.287E+02 -.171E+02 -.379E+03   0.217E+02 -.308E+01 0.372E+03   0.706E+01 0.202E+02 0.777E+01
   0.269E+03 -.836E+02 0.334E+03   -.270E+03 0.111E+03 -.355E+03   0.180E+01 -.279E+02 0.204E+02
   0.767E+02 0.170E+02 0.295E+03   -.593E+02 0.320E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.232E+02 -.320E+03   0.133E+03 0.287E+01 0.341E+03   0.108E+02 0.204E+02 -.208E+02
   -.242E+03 0.996E+02 -.260E+03   0.242E+03 -.128E+03 0.269E+03   -.554E+00 0.283E+02 -.934E+01
   0.336E+03 -.357E+03 0.136E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.569E+02   -.117E+03 0.460E+03 -.606E+02   0.128E+01 -.222E+02 0.371E+01
   0.805E+02 0.137E+03 -.191E+03   -.762E+02 -.134E+03 0.185E+03   -.433E+01 -.287E+01 0.599E+01
   -.286E+03 -.160E+03 -.200E+03   0.305E+03 0.160E+03 0.197E+03   -.195E+02 -.232E+00 0.341E+01
   0.139E+03 0.204E+03 -.557E+02   -.147E+03 -.203E+03 0.294E+02   0.795E+01 -.135E+01 0.264E+02
   0.273E+03 0.205E+03 -.106E+03   -.292E+03 -.220E+03 0.856E+02   0.189E+02 0.148E+02 0.209E+02
   -.292E+03 -.394E+02 -.588E+02   0.306E+03 0.472E+02 0.334E+02   -.138E+02 -.777E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.114E+02   -.114E+03 0.200E+03 -.415E+02   0.612E+01 -.186E+01 0.303E+02
   0.307E+03 0.384E+02 0.236E+02   -.322E+03 -.513E+02 0.442E+01   0.153E+02 0.130E+02 -.281E+02
   0.917E+02 0.477E+03 0.459E+02   -.940E+02 -.505E+03 -.249E+02   0.238E+01 0.273E+02 -.211E+02
   0.163E+03 -.837E+01 0.248E+03   -.160E+03 0.112E+02 -.246E+03   -.317E+01 -.283E+01 -.273E+01
   0.289E+03 0.419E+02 0.111E+01   -.316E+03 -.552E+02 -.448E+01   0.265E+02 0.134E+02 0.337E+01
   -.239E+03 0.360E+03 -.846E+02   0.249E+03 -.378E+03 0.922E+02   -.100E+02 0.187E+02 -.757E+01
   -.126E+03 0.533E+03 -.236E+02   0.130E+03 -.560E+03 0.289E+02   -.465E+01 0.277E+02 -.531E+01
   -.976E+02 -.263E+03 0.491E+02   0.104E+03 0.270E+03 -.245E+02   -.690E+01 -.769E+01 -.246E+02
   -.254E+03 -.261E+03 0.781E+02   0.274E+03 0.274E+03 -.570E+02   -.202E+02 -.131E+02 -.211E+02
   0.192E+02 -.621E+02 -.847E+02   -.283E+02 0.539E+02 0.879E+02   0.913E+01 0.821E+01 -.319E+01
 -----------------------------------------------------------------------------------------------
   -.380E+02 -.276E+02 -.141E+02   0.533E-12 -.789E-12 0.327E-12   0.390E+02 0.280E+02 0.143E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71237      5.85334      8.63934         0.013033     -0.004682      0.006052
     -1.44487      5.06153      7.60809         0.005553      0.003732      0.019673
     -1.56906      2.69990      1.38827        -0.007112      0.008521     -0.002654
      4.13677      8.84032      7.99296         0.010422     -0.009137     -0.016070
      3.88819      3.85825      6.20415         0.010065      0.009360     -0.017324
     -1.30509     10.27350     10.75793         0.013970     -0.009874     -0.001389
      8.50923      6.54733      3.14287        -0.011827     -0.002973     -0.003568
      8.45586      1.39406      3.16563         0.015462      0.005234     -0.004018
      8.57600      8.87649     12.63891        -0.009273     -0.000926      0.006650
     -3.87113     11.38361     12.44034         0.006921     -0.007013      0.012779
      5.54545      8.62008     12.63342         0.003650     -0.000616      0.005098
      8.52060      9.13664      1.70137         0.005749      0.000141      0.011288
      1.63893      2.78758      1.56485         0.004346      0.004480      0.014131
     -1.32134      2.53492     12.44669        -0.007118      0.002757     -0.004983
     10.01103      4.06944      3.35793        -0.007157      0.006312     -0.013589
      5.46338      1.38571      2.92895        -0.021699      0.014941      0.006566
      1.64864      4.93237     10.64025        -0.012543      0.004474      0.007764
      8.57938      1.16519      6.10194        -0.006259      0.000943     -0.000176
     -1.34238     10.35646      7.67648        -0.004043     -0.004931     -0.000273
      5.54846      6.61804      3.13159        -0.003717     -0.011603      0.004767
      1.65953     10.34804     10.96242        -0.003737      0.008249      0.001952
     -2.78715      7.68711     10.71546        -0.008156      0.001181     -0.003088
      8.51490      6.33017      6.36190        -0.008172      0.002318     -0.014061
     -1.35518      5.04603     10.76956         0.015609     -0.019723      0.015651
      5.50995      1.34243      6.17356         0.007580      0.009062      0.018726
      5.48731      6.46620      6.39948        -0.011200     -0.016731     -0.044499
     -2.97122      7.61777      7.55889        -0.005891      0.010323     -0.001081
      3.87654      4.07960      3.03407         0.001153      0.001630      0.015302
      3.32720      7.69939     10.83174         0.010512     -0.026019     -0.018876
     10.12778      3.89252      6.43600         0.001380     -0.011949     -0.019231
      3.04690      0.10469      1.71753        -0.026631      0.003612      0.001501
      1.47109      4.85922      7.58554         0.014913      0.001176      0.012307
      1.71154     10.33020      7.73595        -0.003128     -0.004814     -0.015217
      1.93132      2.61988     12.52812        -0.000060      0.008654      0.004892
      5.34966      9.21572      1.69020        -0.001541      0.006637      0.002335
      4.20715     11.44337     12.31328         0.000463      0.000799      0.010122
     10.87209      0.20295      1.46621         0.009273     -0.009650     -0.003046
     12.11240      1.05997      1.49053        -0.014327     -0.000913     -0.001251
     -1.37903      8.65283     10.59047        -0.002787     -0.002155      0.000511
      0.07614      5.37989     11.20948         0.015763     -0.000990      0.005952
     -1.97384      6.47665      7.02414         0.007266      0.009464     -0.002285
      1.99295      6.24792      7.49271         0.007393      0.001638     -0.001083
      6.93914      1.64495      6.59860         0.002040     -0.002640     -0.004574
      4.98765     10.18981     12.01412         0.005162     -0.004487      0.000360
      6.75890      9.69193      1.82329         0.010195      0.007683      0.004424
     -5.27498     10.38731     12.40974        -0.001368     -0.010879     -0.000836
      8.70584      2.93217      3.46355         0.003142      0.004112      0.002162
      4.67600      5.16923      6.92267         0.003209     -0.000905      0.010630
      4.77549      2.97814      2.52234        -0.002905      0.008503     -0.001123
      2.24728      8.66280     11.22879        -0.020527      0.006035      0.000141
      0.34013      9.94614      7.23619        -0.002425     -0.002258     -0.007582
      9.12435      4.84337      7.08975        -0.001588     -0.003340      0.012749
      0.40760      2.49618     12.40333         0.003030     -0.005061      0.000026
      2.21676      1.29735      2.22242        -0.001284     -0.013027     -0.013300
      7.04711      6.32285      2.43963         0.023449     -0.003848      0.002911
     11.35448      3.23878      2.71006        -0.001846      0.002967      0.001595
     -2.51975     10.81701     11.61081        -0.010425      0.001631     -0.002092
     -1.74976      3.62653     11.13329         0.006077      0.016005     -0.008709
     11.43131      3.93690      7.33320         0.015298      0.014324      0.010279
      4.67532      7.62666      7.02410         0.000706      0.002910      0.004944
      4.98123      0.05456      6.75708         0.003098      0.010755     -0.006006
      4.38803      7.49069     11.87182         0.005489      0.006675      0.013431
      4.90583      8.21552      2.73889        -0.004057      0.015613      0.003837
      4.41695      0.13328      2.40290         0.005241      0.000310      0.008193
     -4.25397      7.50656      6.74749         0.013791      0.001924      0.003024
      2.41012      3.82285     11.68089        -0.001663     -0.002607     -0.006548
      2.42579      3.94478      2.65221        -0.016951     -0.005638     -0.008812
      2.87257     11.45024     11.61104        -0.001895     -0.007047     -0.006702
      8.89198      8.09143      2.99501        -0.010968     -0.012405     -0.001739
      2.27894     11.55467      7.06093         0.001356     -0.000085     -0.003887
      2.34346      3.86358      6.71416        -0.001401     -0.000539      0.002602
     -4.18221      8.13938     11.51172         0.000736     -0.004175     -0.001528
      9.64902      0.78899      2.09552        -0.021234      0.002910      0.006799
     -0.03539      2.94964      1.64205         0.002706      0.001698     -0.001528
      0.10339     10.64763     11.47876        -0.009113     -0.011248      0.001000
     -2.33399      6.05198     11.27416        -0.003188     -0.006462      0.008623
      0.03479      4.70774      6.99205         0.001189      0.012075     -0.009122
      2.67117      9.12751      7.34231        -0.003263     -0.003618     -0.002811
      4.61352      2.53191      6.76127         0.003926     -0.009572      0.012624
      7.11546      8.29373     12.20148         0.005178      0.002582     -0.001222
      4.36725     10.47703      2.01593         0.000445      0.004098      0.003852
      2.58025      1.37946     11.97651         0.000439     -0.004389     -0.004821
      9.61952      5.53647      2.58987        -0.008187     -0.001218      0.004333
      6.84197      6.44645      7.03869         0.020011     -0.001164      0.009617
      7.07183      1.13210      2.42708        -0.007583      0.001290     -0.006201
     -2.29463      8.93790      7.26642        -0.007746      0.005435      0.000358
      2.76431      6.31581     10.39672        -0.005587     -0.000555      0.008647
      4.35692      5.45192      2.64114        -0.016256      0.007960      0.000934
     11.81318      1.05805     12.20833        -0.003906      0.000727      0.002223
     -4.47759     10.48025      1.98275         0.009388      0.001825     -0.004985
      9.65793      2.46259      6.51772         0.011870      0.000189      0.006916
     11.88641      3.09563     14.09061         0.000117      0.003450     -0.002678
     -1.34156     10.91928      9.26135         0.008471     -0.002796     -0.005648
     -1.30655      5.11009      9.19962         0.007368      0.011975     -0.026698
      4.04954      8.18889      9.50255        -0.000810     -0.000809      0.000394
      5.33343      1.40829      4.68583        -0.005695      0.011323     -0.003962
      4.95447      8.76814      0.29556        -0.001067     -0.004871     -0.016850
      3.25930      0.22102      0.22492         0.005241     -0.002641     -0.007648
     10.53495      4.35226      5.06497         0.005299      0.002646      0.000338
      5.37624      6.53366      4.92136         0.009554     -0.002652      0.038391
     -3.23807      7.32643      9.00637        -0.005868     -0.007073      0.000662
      1.47567      4.27424      9.00531        -0.002185      0.005790     -0.008900
      3.95207      4.02620      4.62921        -0.003434     -0.000946      0.012942
      3.79391     11.35828     13.87333         0.000832      0.001256     -0.011969
      8.74344      8.56145      0.12308        -0.005900     -0.001704     -0.007804
      8.63848      0.53858      4.51567        -0.002720     -0.001929      0.013427
      1.86127     10.47484      9.23001        -0.004410     -0.004214      0.005963
      2.32997      2.92454     13.96976         0.001207     -0.004839     -0.013585
      8.24755      6.20592      4.72032        -0.001905     -0.005973     -0.005734
 -----------------------------------------------------------------------------------
    total drift:                                1.040828      0.396509      0.155357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54177309 eV

  energy  without entropy=    -1001.54177309  energy(sigma->0) =    -1001.54177309
 
 d Force = 0.6352318E-04[ 0.492E-04, 0.779E-04]  d Energy = 0.7168690E-04-0.816E-05
 d Force = 0.2527685E+00[ 0.252E+00, 0.253E+00]  d Ewald  = 0.2493860E+00 0.338E-02


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


    POTLOK:  cpu time      2.3167: real time      2.3222


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


 stress matrix after NEB project (eV)
      0.09217     -0.10299     -0.00926
     -0.10072      0.00252      0.04014
     -0.01161      0.04032     -0.07631
  FORCES: max atom, RMS     0.048842    0.015524
  FORCE total and by dimension    0.162071    0.044499
  Stress total and by dimension    0.196300    0.102987


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44297.84 KBytes
  max/ min on nodes  :       1694.35        957.84

    ORTHCH:  cpu time      0.1704: real time      0.1708
    POTLOK:  cpu time      2.3146: real time      2.3201
    EDDIAG:  cpu time      0.4782: real time      0.4793
     LOOP+:  cpu time    181.4643: real time    181.9144


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.5578: real time      2.5639
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5652: real time      2.5713

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.2952214E-04  (-0.7394413E-03)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684025 magnetization      -0.0562174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.19742774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300845
  PAW double counting   =     84672.55824221   -92105.52016851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16914469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54174356 eV

  energy without entropy =    -1001.54174356  energy(sigma->0) =    -1001.54174356


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




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


    TRIAL :  cpu time      3.1170: real time      3.1259
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1180: real time      3.1273

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.3767948E-04  (-0.3768141E-04)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684025 magnetization      -0.0562174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.19742774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300845
  PAW double counting   =     84672.55824221   -92105.52016851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16918237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54178124 eV

  energy without entropy =    -1001.54178124  energy(sigma->0) =    -1001.54178124


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




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


    TRIAL :  cpu time      3.3129: real time      3.3224
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3143: real time      3.3239

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1961322E-05  (-0.1961375E-05)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684025 magnetization      -0.0562174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.19742774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300845
  PAW double counting   =     84672.55824221   -92105.52016851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16918433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54178320 eV

  energy without entropy =    -1001.54178320  energy(sigma->0) =    -1001.54178320


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




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


    TRIAL :  cpu time      2.6344: real time      2.6420
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6355: real time      2.6434

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) :-0.1947046E-06  (-0.1942859E-06)
 number of electron     770.9999943 magnetization      -1.0000000
 augmentation part      164.0684025 magnetization      -0.0562174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.19742774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300845
  PAW double counting   =     84672.55824221   -92105.52016851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16918452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54178339 eV

  energy without entropy =    -1001.54178339  energy(sigma->0) =    -1001.54178339


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




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


    TRIAL :  cpu time      2.0514: real time      2.0572
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1420: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      2.1946: real time      2.2013

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1597800E-07  (-0.1392956E-07)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0683654 magnetization      -0.0562181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.19742774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300845
  PAW double counting   =     84672.55824221   -92105.52016851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16918454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54178341 eV

  energy without entropy =    -1001.54178341  energy(sigma->0) =    -1001.54178341


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.7780: real time      1.7830
    TRIAL :  cpu time      1.7877: real time      1.7930
    CORREC:  cpu time      3.1144: real time      3.1220
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.2676: real time      7.2872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2943812E-04  (-0.2850886E-06)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684088 magnetization      -0.0562189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.12417157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97928230
  PAW double counting   =     84672.68407833   -92105.64636032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23832943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54175397 eV

  energy without entropy =    -1001.54175397  energy(sigma->0) =    -1001.54175397


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4438
    SETDIJ:  cpu time      1.8527: real time      1.8571
    TRIAL :  cpu time      1.7499: real time      1.7542
    CORREC:  cpu time      3.1995: real time      3.2074
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3890: real time      7.4071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700246E-06  (-0.1418171E-06)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0683610 magnetization      -0.0562190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.13659190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97987291
  PAW double counting   =     84672.68513510   -92105.65112094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22279604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54175414 eV

  energy without entropy =    -1001.54175414  energy(sigma->0) =    -1001.54175414


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




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


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.8573: real time      1.8617
    TRIAL :  cpu time      1.7581: real time      1.7625
    CORREC:  cpu time      3.1856: real time      3.1936
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.3861: real time      7.4044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3262539E-07  (-0.2268485E-06)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0683722 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.12874395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97960163
  PAW double counting   =     84672.67291336   -92105.63379028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23548158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54175411 eV

  energy without entropy =    -1001.54175411  energy(sigma->0) =    -1001.54175411


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8445: real time      1.8488
    TRIAL :  cpu time      1.8168: real time      1.8214
    CORREC:  cpu time      3.1776: real time      3.1855
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4398: real time      7.4581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7361814E-07  (-0.1139121E-06)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684133 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.13327972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97987544
  PAW double counting   =     84672.66650208   -92105.62729297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23130560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54175404 eV

  energy without entropy =    -1001.54175404  energy(sigma->0) =    -1001.54175404


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8829: real time      1.8873
    TRIAL :  cpu time      1.8187: real time      1.8233
    CORREC:  cpu time      3.2579: real time      3.2659
    EDDIAG:  cpu time      0.4787: real time      0.4798
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      8.0225: real time      8.0422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451998E-07  (-0.7361969E-07)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684151 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.87913866
  Ewald energy   TEWEN  =     -5005.35223354
  -Hartree energ DENC   =    -64695.14157957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98022373
  PAW double counting   =     84672.67237780   -92105.63687064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.21965210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54175406 eV

  energy without entropy =    -1001.54175406  energy(sigma->0) =    -1001.54175406


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


  average scaling for gradient   0.8095


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -88.1688       2 -54.4785       3 -51.8883       4 -54.7793       5 -55.1369
       6 -50.6805       7 -50.6420       8 -52.1149       9 -50.3846      10-103.7102
      11-105.4260      12-103.8856      13-104.8662      14-105.5325      15-103.9654
      16-105.1799      17-106.4725      18-105.5665      19-105.4121      20-105.5009
      21-105.5563      22-104.2081      23-105.5008      24 -85.2868      25 -85.4716
      26 -86.6484      27 -85.1873      28 -85.3410      29 -86.2080      30 -85.1220
      31 -83.7371      32 -85.8562      33 -85.4208      34 -84.4220      35 -85.3997
      36 -85.7202      37 -86.3957      38-126.1261      39-122.8464      40-125.5821
      41-126.3606      42-125.0329      43-125.5101      44-125.6183      45-125.0356
      46-122.4150      47-123.4816      48-127.8918      49-125.3132      50-126.0212
      51-125.4912      52-125.2747      53-124.8890      54-124.2140      55-123.1175
      56-123.3846      57-122.5490      58-125.3670      59-126.3144      60-127.4685
      61-125.4068      62-125.8644      63-125.4488      64-124.1931      65-125.2797
      66-125.0469      67-125.1727      68-125.6239      69-122.5400      70-125.4209
      71-127.0370      72-122.5640      73-126.3799      74-123.6928      75-123.1117
      76-124.9325      77-126.8741      78-126.6137      79-126.7453      80-122.9628
      81-127.0859      82-124.2541      83-122.6043      84-126.2695      85-123.6803
      86-125.3530      87-126.9244      88-125.3369      89-125.7212      90-123.9603
      91-125.4083      92-123.7619      93-123.0518      94-126.5493      95-127.2891
      96-125.4234      97-125.5382      98-123.9375      99-124.8783     100-126.3462
     101-124.9274     102-126.0728     103-126.8295     104-127.2382     105-122.4013
     106-123.8713     107-125.5822     108-124.6671     109-123.2805
 
 
 
 E-fermi :  -0.8076     XC(G=0):  -6.7300     alpha+bet : -6.1982

 Fermi energy:        -0.8076014966

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0925      1.00000
      2    -140.6323      1.00000
      3    -140.4272      1.00000
      4    -138.0479      1.00000
      5    -137.8128      1.00000
      6    -136.6109      1.00000
      7    -136.5665      1.00000
      8    -136.3185      1.00000
      9    -115.4417      1.00000
     10    -107.2970      1.00000
     11    -106.3907      1.00000
     12    -106.3799      1.00000
     13    -106.3573      1.00000
     14    -106.3257      1.00000
     15    -106.3256      1.00000
     16    -106.2461      1.00000
     17    -106.2371      1.00000
     18    -106.0029      1.00000
     19    -105.6890      1.00000
     20    -105.0302      1.00000
     21    -104.7888      1.00000
     22    -104.7112      1.00000
     23    -104.5332      1.00000
     24     -95.3428      1.00000
     25     -95.3127      1.00000
     26     -95.2853      1.00000
     27     -94.8603      1.00000
     28     -94.8330      1.00000
     29     -94.7604      1.00000
     30     -94.6680      1.00000
     31     -94.6377      1.00000
     32     -94.6348      1.00000
     33     -92.3399      1.00000
     34     -92.2308      1.00000
     35     -92.2177      1.00000
     36     -92.1095      1.00000
     37     -91.9926      1.00000
     38     -91.9775      1.00000
     39     -90.8338      1.00000
     40     -90.8293      1.00000
     41     -90.8150      1.00000
     42     -90.8124      1.00000
     43     -90.7822      1.00000
     44     -90.7520      1.00000
     45     -90.5451      1.00000
     46     -90.5303      1.00000
     47     -90.5247      1.00000
     48     -71.5011      1.00000
     49     -71.3615      1.00000
     50     -71.2628      1.00000
     51     -67.0558      1.00000
     52     -67.0275      1.00000
     53     -66.9929      1.00000
     54     -66.1479      1.00000
     55     -66.1424      1.00000
     56     -66.1356      1.00000
     57     -66.1253      1.00000
     58     -66.1075      1.00000
     59     -66.1056      1.00000
     60     -66.1017      1.00000
     61     -66.0908      1.00000
     62     -66.0789      1.00000
     63     -66.0598      1.00000
     64     -66.0546      1.00000
     65     -66.0487      1.00000
     66     -66.0476      1.00000
     67     -66.0115      1.00000
     68     -66.0069      1.00000
     69     -65.9982      1.00000
     70     -65.9978      1.00000
     71     -65.9947      1.00000
     72     -65.9763      1.00000
     73     -65.9222      1.00000
     74     -65.9128      1.00000
     75     -65.7775      1.00000
     76     -65.7317      1.00000
     77     -65.6844      1.00000
     78     -65.4408      1.00000
     79     -65.4226      1.00000
     80     -65.3887      1.00000
     81     -64.8054      1.00000
     82     -64.7726      1.00000
     83     -64.6963      1.00000
     84     -64.5590      1.00000
     85     -64.5169      1.00000
     86     -64.4906      1.00000
     87     -64.4732      1.00000
     88     -64.4437      1.00000
     89     -64.3812      1.00000
     90     -64.3017      1.00000
     91     -64.2642      1.00000
     92     -64.2183      1.00000
     93     -26.0471      1.00000
     94     -26.0309      1.00000
     95     -25.5095      1.00000
     96     -25.4642      1.00000
     97     -24.9915      1.00000
     98     -24.9659      1.00000
     99     -24.9150      1.00000
    100     -24.8479      1.00000
    101     -24.6924      1.00000
    102     -24.6176      1.00000
    103     -24.4323      1.00000
    104     -24.2997      1.00000
    105     -24.2187      1.00000
    106     -23.7722      1.00000
    107     -23.7394      1.00000
    108     -23.6072      1.00000
    109     -23.3903      1.00000
    110     -23.2790      1.00000
    111     -23.2000      1.00000
    112     -23.1678      1.00000
    113     -23.1395      1.00000
    114     -23.0839      1.00000
    115     -23.0653      1.00000
    116     -23.0375      1.00000
    117     -22.9434      1.00000
    118     -22.8476      1.00000
    119     -22.8165      1.00000
    120     -22.7935      1.00000
    121     -22.6800      1.00000
    122     -22.5992      1.00000
    123     -22.5057      1.00000
    124     -22.3699      1.00000
    125     -22.2738      1.00000
    126     -22.2281      1.00000
    127     -22.2007      1.00000
    128     -22.1240      1.00000
    129     -22.1124      1.00000
    130     -22.1008      1.00000
    131     -22.0219      1.00000
    132     -21.9950      1.00000
    133     -21.9696      1.00000
    134     -21.9644      1.00000
    135     -21.9061      1.00000
    136     -21.8882      1.00000
    137     -21.8612      1.00000
    138     -21.8328      1.00000
    139     -21.6930      1.00000
    140     -21.6479      1.00000
    141     -21.4766      1.00000
    142     -21.2989      1.00000
    143     -21.0966      1.00000
    144     -20.8865      1.00000
    145     -20.7969      1.00000
    146     -20.7216      1.00000
    147     -20.6857      1.00000
    148     -20.5984      1.00000
    149     -20.3807      1.00000
    150     -20.2940      1.00000
    151     -19.9814      1.00000
    152     -19.9729      1.00000
    153     -19.9345      1.00000
    154     -19.8420      1.00000
    155     -19.6089      1.00000
    156     -19.2994      1.00000
    157     -19.2501      1.00000
    158     -19.0658      1.00000
    159     -19.0087      1.00000
    160     -18.9287      1.00000
    161     -18.8322      1.00000
    162     -18.8124      1.00000
    163     -18.6226      1.00000
    164     -18.4744      1.00000
    165     -14.5260      1.00000
    166     -14.4654      1.00000
    167     -13.8698      1.00000
    168     -13.4899      1.00000
    169     -13.0855      1.00000
    170     -12.9017      1.00000
    171     -12.5527      1.00000
    172     -12.4117      1.00000
    173     -12.3320      1.00000
    174     -12.0389      1.00000
    175     -11.9307      1.00000
    176     -11.7094      1.00000
    177     -11.5302      1.00000
    178     -11.2842      1.00000
    179     -11.0447      1.00000
    180     -10.8926      1.00000
    181     -10.8450      1.00000
    182     -10.7503      1.00000
    183     -10.6182      1.00000
    184     -10.4804      1.00000
    185     -10.3898      1.00000
    186     -10.2742      1.00000
    187     -10.1558      1.00000
    188     -10.0464      1.00000
    189     -10.0116      1.00000
    190      -9.9379      1.00000
    191      -9.8877      1.00000
    192      -9.8130      1.00000
    193      -9.7024      1.00000
    194      -9.6189      1.00000
    195      -9.4729      1.00000
    196      -9.3879      1.00000
    197      -9.3530      1.00000
    198      -9.2311      1.00000
    199      -9.1524      1.00000
    200      -9.0942      1.00000
    201      -9.0067      1.00000
    202      -8.9622      1.00000
    203      -8.9436      1.00000
    204      -8.8689      1.00000
    205      -8.8387      1.00000
    206      -8.7737      1.00000
    207      -8.7065      1.00000
    208      -8.6814      1.00000
    209      -8.6565      1.00000
    210      -8.5486      1.00000
    211      -8.5145      1.00000
    212      -8.4741      1.00000
    213      -8.3397      1.00000
    214      -8.3125      1.00000
    215      -8.2694      1.00000
    216      -8.0904      1.00000
    217      -8.0274      1.00000
    218      -7.9833      1.00000
    219      -7.8873      1.00000
    220      -7.8545      1.00000
    221      -7.7944      1.00000
    222      -7.7615      1.00000
    223      -7.6725      1.00000
    224      -7.6326      1.00000
    225      -7.6006      1.00000
    226      -7.5762      1.00000
    227      -7.5520      1.00000
    228      -7.4258      1.00000
    229      -7.3852      1.00000
    230      -7.3495      1.00000
    231      -7.3117      1.00000
    232      -7.2029      1.00000
    233      -7.0894      1.00000
    234      -7.0085      1.00000
    235      -6.9830      1.00000
    236      -6.9684      1.00000
    237      -6.9240      1.00000
    238      -6.9007      1.00000
    239      -6.8335      1.00000
    240      -6.7953      1.00000
    241      -6.7425      1.00000
    242      -6.7009      1.00000
    243      -6.6281      1.00000
    244      -6.5803      1.00000
    245      -6.5382      1.00000
    246      -6.5006      1.00000
    247      -6.4565      1.00000
    248      -6.4430      1.00000
    249      -6.3685      1.00000
    250      -6.2862      1.00000
    251      -6.2754      1.00000
    252      -6.2301      1.00000
    253      -6.2230      1.00000
    254      -6.1859      1.00000
    255      -6.1614      1.00000
    256      -6.1369      1.00000
    257      -6.0780      1.00000
    258      -6.0676      1.00000
    259      -6.0348      1.00000
    260      -5.9759      1.00000
    261      -5.9617      1.00000
    262      -5.9482      1.00000
    263      -5.9256      1.00000
    264      -5.8829      1.00000
    265      -5.8404      1.00000
    266      -5.8253      1.00000
    267      -5.7639      1.00000
    268      -5.7459      1.00000
    269      -5.7351      1.00000
    270      -5.6923      1.00000
    271      -5.6325      1.00000
    272      -5.6202      1.00000
    273      -5.5877      1.00000
    274      -5.5697      1.00000
    275      -5.5648      1.00000
    276      -5.5232      1.00000
    277      -5.5024      1.00000
    278      -5.4852      1.00000
    279      -5.4816      1.00000
    280      -5.4674      1.00000
    281      -5.4124      1.00000
    282      -5.3992      1.00000
    283      -5.3874      1.00000
    284      -5.3661      1.00000
    285      -5.3463      1.00000
    286      -5.3270      1.00000
    287      -5.2795      1.00000
    288      -5.2683      1.00000
    289      -5.2413      1.00000
    290      -5.2224      1.00000
    291      -5.1692      1.00000
    292      -5.1509      1.00000
    293      -5.1187      1.00000
    294      -5.1020      1.00000
    295      -5.0761      1.00000
    296      -5.0287      1.00000
    297      -5.0095      1.00000
    298      -4.9592      1.00000
    299      -4.9052      1.00000
    300      -4.8949      1.00000
    301      -4.8794      1.00000
    302      -4.8395      1.00000
    303      -4.8249      1.00000
    304      -4.7553      1.00000
    305      -4.7054      1.00000
    306      -4.6686      1.00000
    307      -4.6138      1.00000
    308      -4.5345      1.00000
    309      -4.5060      1.00000
    310      -4.4781      1.00000
    311      -4.4382      1.00000
    312      -4.4137      1.00000
    313      -4.3864      1.00000
    314      -4.3487      1.00000
    315      -4.2866      1.00000
    316      -4.2543      1.00000
    317      -4.2350      1.00000
    318      -4.1927      1.00000
    319      -4.1613      1.00000
    320      -4.1468      1.00000
    321      -4.1072      1.00000
    322      -4.0812      1.00000
    323      -4.0519      1.00000
    324      -4.0353      1.00000
    325      -4.0059      1.00000
    326      -3.9861      1.00000
    327      -3.9557      1.00000
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    331      -3.8513      1.00000
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    336      -3.6937      1.00000
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    339      -3.6290      1.00000
    340      -3.6226      1.00000
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    342      -3.5492      1.00000
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    344      -3.4850      1.00000
    345      -3.4184      1.00000
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    380      -1.5894      1.00000
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    382      -1.4691      1.00000
    383      -1.3385      1.00000
    384      -1.1175      1.00000
    385      -1.1137      1.00000
    386       0.5320      0.00000
    387       2.1932      0.00000
    388       3.6983      0.00000
    389       4.0071      0.00000
    390       4.2733      0.00000
    391       4.5246      0.00000
    392       4.6325      0.00000
    393       4.7961      0.00000
    394       4.9388      0.00000
    395       4.9993      0.00000
    396       5.0965      0.00000
    397       5.1466      0.00000
    398       5.2234      0.00000
    399       5.2864      0.00000
    400       5.3306      0.00000
    401       5.4427      0.00000
    402       5.5521      0.00000
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    411       6.0494      0.00000
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    421       6.4504      0.00000
    422       6.4955      0.00000
    423       6.5100      0.00000
    424       6.5955      0.00000
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    426       6.6791      0.00000
    427       6.7434      0.00000
    428       6.7830      0.00000
    429       6.8724      0.00000
    430       6.9045      0.00000
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    434       7.0373      0.00000
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    450       7.5527      0.00000
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    478       8.4254      0.00000
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    480       8.4868      0.00000
    481       8.4986      0.00000
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    520       9.7649      0.00000
 Fermi energy:        -0.8076014966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0927      1.00000
      2    -140.7267      1.00000
      3    -140.4272      1.00000
      4    -138.0479      1.00000
      5    -137.8128      1.00000
      6    -136.6109      1.00000
      7    -136.5665      1.00000
      8    -136.3185      1.00000
      9    -115.4492      1.00000
     10    -107.2972      1.00000
     11    -106.3907      1.00000
     12    -106.3799      1.00000
     13    -106.3573      1.00000
     14    -106.3257      1.00000
     15    -106.3256      1.00000
     16    -106.2461      1.00000
     17    -106.2371      1.00000
     18    -106.0029      1.00000
     19    -105.6890      1.00000
     20    -105.0302      1.00000
     21    -104.7888      1.00000
     22    -104.7113      1.00000
     23    -104.5332      1.00000
     24     -95.3430      1.00000
     25     -95.3128      1.00000
     26     -95.2854      1.00000
     27     -94.9836      1.00000
     28     -94.9629      1.00000
     29     -94.9326      1.00000
     30     -94.6680      1.00000
     31     -94.6377      1.00000
     32     -94.6348      1.00000
     33     -92.3399      1.00000
     34     -92.2308      1.00000
     35     -92.2177      1.00000
     36     -92.1095      1.00000
     37     -91.9926      1.00000
     38     -91.9775      1.00000
     39     -90.8338      1.00000
     40     -90.8293      1.00000
     41     -90.8150      1.00000
     42     -90.8124      1.00000
     43     -90.7822      1.00000
     44     -90.7520      1.00000
     45     -90.5451      1.00000
     46     -90.5303      1.00000
     47     -90.5246      1.00000
     48     -71.5088      1.00000
     49     -71.3717      1.00000
     50     -71.2666      1.00000
     51     -67.0562      1.00000
     52     -67.0277      1.00000
     53     -66.9931      1.00000
     54     -66.1479      1.00000
     55     -66.1423      1.00000
     56     -66.1356      1.00000
     57     -66.1253      1.00000
     58     -66.1075      1.00000
     59     -66.1056      1.00000
     60     -66.1017      1.00000
     61     -66.0908      1.00000
     62     -66.0789      1.00000
     63     -66.0598      1.00000
     64     -66.0546      1.00000
     65     -66.0487      1.00000
     66     -66.0475      1.00000
     67     -66.0116      1.00000
     68     -66.0069      1.00000
     69     -65.9982      1.00000
     70     -65.9978      1.00000
     71     -65.9948      1.00000
     72     -65.9764      1.00000
     73     -65.9224      1.00000
     74     -65.9128      1.00000
     75     -65.7775      1.00000
     76     -65.7317      1.00000
     77     -65.6844      1.00000
     78     -65.4408      1.00000
     79     -65.4226      1.00000
     80     -65.3887      1.00000
     81     -64.8054      1.00000
     82     -64.7726      1.00000
     83     -64.6963      1.00000
     84     -64.5590      1.00000
     85     -64.5169      1.00000
     86     -64.4906      1.00000
     87     -64.4732      1.00000
     88     -64.4437      1.00000
     89     -64.3812      1.00000
     90     -64.3017      1.00000
     91     -64.2642      1.00000
     92     -64.2183      1.00000
     93     -26.0794      1.00000
     94     -26.0313      1.00000
     95     -25.5485      1.00000
     96     -25.4672      1.00000
     97     -24.9995      1.00000
     98     -24.9700      1.00000
     99     -24.9645      1.00000
    100     -24.8491      1.00000
    101     -24.6932      1.00000
    102     -24.6177      1.00000
    103     -24.4323      1.00000
    104     -24.3002      1.00000
    105     -24.2562      1.00000
    106     -23.7885      1.00000
    107     -23.7409      1.00000
    108     -23.6300      1.00000
    109     -23.4381      1.00000
    110     -23.2799      1.00000
    111     -23.2018      1.00000
    112     -23.1707      1.00000
    113     -23.1396      1.00000
    114     -23.0843      1.00000
    115     -23.0744      1.00000
    116     -23.0402      1.00000
    117     -22.9452      1.00000
    118     -22.9121      1.00000
    119     -22.8287      1.00000
    120     -22.8047      1.00000
    121     -22.6822      1.00000
    122     -22.5995      1.00000
    123     -22.5058      1.00000
    124     -22.3701      1.00000
    125     -22.2747      1.00000
    126     -22.2307      1.00000
    127     -22.2018      1.00000
    128     -22.1247      1.00000
    129     -22.1125      1.00000
    130     -22.1009      1.00000
    131     -22.0220      1.00000
    132     -21.9957      1.00000
    133     -21.9697      1.00000
    134     -21.9646      1.00000
    135     -21.9061      1.00000
    136     -21.8883      1.00000
    137     -21.8613      1.00000
    138     -21.8328      1.00000
    139     -21.6930      1.00000
    140     -21.6479      1.00000
    141     -21.4768      1.00000
    142     -21.2989      1.00000
    143     -21.0966      1.00000
    144     -20.8865      1.00000
    145     -20.7969      1.00000
    146     -20.7216      1.00000
    147     -20.6857      1.00000
    148     -20.5984      1.00000
    149     -20.3808      1.00000
    150     -20.2942      1.00000
    151     -19.9814      1.00000
    152     -19.9728      1.00000
    153     -19.9345      1.00000
    154     -19.8420      1.00000
    155     -19.6089      1.00000
    156     -19.2996      1.00000
    157     -19.2503      1.00000
    158     -19.0660      1.00000
    159     -19.0088      1.00000
    160     -18.9287      1.00000
    161     -18.8323      1.00000
    162     -18.8125      1.00000
    163     -18.6226      1.00000
    164     -18.4744      1.00000
    165     -14.5883      1.00000
    166     -14.4839      1.00000
    167     -13.9179      1.00000
    168     -13.5175      1.00000
    169     -13.1328      1.00000
    170     -12.9021      1.00000
    171     -12.5532      1.00000
    172     -12.4204      1.00000
    173     -12.3626      1.00000
    174     -12.0469      1.00000
    175     -11.9322      1.00000
    176     -11.7324      1.00000
    177     -11.5438      1.00000
    178     -11.2995      1.00000
    179     -11.0569      1.00000
    180     -10.9025      1.00000
    181     -10.8664      1.00000
    182     -10.7616      1.00000
    183     -10.6211      1.00000
    184     -10.4829      1.00000
    185     -10.3982      1.00000
    186     -10.2878      1.00000
    187     -10.1679      1.00000
    188     -10.0585      1.00000
    189     -10.0198      1.00000
    190      -9.9452      1.00000
    191      -9.8910      1.00000
    192      -9.8161      1.00000
    193      -9.7257      1.00000
    194      -9.6220      1.00000
    195      -9.4762      1.00000
    196      -9.3986      1.00000
    197      -9.3544      1.00000
    198      -9.2333      1.00000
    199      -9.1552      1.00000
    200      -9.0982      1.00000
    201      -9.0114      1.00000
    202      -8.9641      1.00000
    203      -8.9443      1.00000
    204      -8.8755      1.00000
    205      -8.8413      1.00000
    206      -8.7958      1.00000
    207      -8.7139      1.00000
    208      -8.6880      1.00000
    209      -8.6593      1.00000
    210      -8.5517      1.00000
    211      -8.5168      1.00000
    212      -8.4762      1.00000
    213      -8.3430      1.00000
    214      -8.3168      1.00000
    215      -8.2736      1.00000
    216      -8.1561      1.00000
    217      -8.0294      1.00000
    218      -7.9881      1.00000
    219      -7.8883      1.00000
    220      -7.8649      1.00000
    221      -7.8281      1.00000
    222      -7.7891      1.00000
    223      -7.6835      1.00000
    224      -7.6409      1.00000
    225      -7.6078      1.00000
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    228      -7.4324      1.00000
    229      -7.4235      1.00000
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    236      -6.9723      1.00000
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    238      -6.9052      1.00000
    239      -6.8464      1.00000
    240      -6.8200      1.00000
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    250      -6.2979      1.00000
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    255      -6.1694      1.00000
    256      -6.1509      1.00000
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    260      -5.9953      1.00000
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    263      -5.9273      1.00000
    264      -5.8851      1.00000
    265      -5.8420      1.00000
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    268      -5.7486      1.00000
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    300      -4.8968      1.00000
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    496       8.9495      0.00000
    497       8.9991      0.00000
    498       9.0237      0.00000
    499       9.0613      0.00000
    500       9.1081      0.00000
    501       9.1431      0.00000
    502       9.1593      0.00000
    503       9.1649      0.00000
    504       9.2290      0.00000
    505       9.2338      0.00000
    506       9.2783      0.00000
    507       9.3005      0.00000
    508       9.3473      0.00000
    509       9.3993      0.00000
    510       9.4303      0.00000
    511       9.4691      0.00000
    512       9.5243      0.00000
    513       9.5427      0.00000
    514       9.5781      0.00000
    515       9.5950      0.00000
    516       9.6174      0.00000
    517       9.7137      0.00000
    518       9.7150      0.00000
    519       9.7370      0.00000
    520       9.7518      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.312 -16.513   0.057  -0.054  -0.145   0.049  -0.048
 16.312   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.513  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.057  -0.006   0.015 -74.319   0.009  -0.070 -64.790   0.011
 -0.054   0.006  -0.017   0.009 -74.154   0.008   0.011 -64.638
 -0.145   0.018  -0.039  -0.070   0.008 -74.185  -0.062   0.003
  0.049  -0.004   0.010 -64.790   0.011  -0.062 -56.535   0.012
 -0.048   0.005  -0.009   0.011 -64.638   0.003   0.012 -56.396
 -0.127   0.016  -0.020  -0.062   0.003 -64.670  -0.056   0.001
  0.019  -0.013   0.013   8.083  -0.021  -0.005   4.610  -0.026
 -0.024   0.012   0.002  -0.021   8.061   0.032  -0.026   4.561
 -0.073   0.024   0.009  -0.005   0.032   8.099   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.039  -0.085   0.008
  0.013   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.001  -0.023  -0.032   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.003  -0.038  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.009   0.000  -0.086   0.014   0.034  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.075   0.020  -0.001   0.069
 -0.040   0.003  -0.047   0.023  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.018  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.018   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.001   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.021
  0.013   0.011   0.005   0.009  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.041  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.056  -0.055  -0.146   0.049  -0.048
 16.314   3.741  -6.541  -0.005   0.006   0.019  -0.004   0.005
-16.515  -6.541  15.578   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.005   0.015 -74.324   0.008  -0.070 -64.795   0.010
 -0.055   0.006  -0.017   0.008 -74.160   0.010   0.010 -64.643
 -0.146   0.019  -0.039  -0.070   0.010 -74.189  -0.063   0.005
  0.049  -0.004   0.010 -64.795   0.010  -0.063 -56.539   0.011
 -0.048   0.005  -0.009   0.010 -64.643   0.005   0.011 -56.400
 -0.128   0.016  -0.020  -0.063   0.005 -64.674  -0.056   0.002
  0.019  -0.014   0.013   8.078  -0.021  -0.005   4.606  -0.026
 -0.024   0.012   0.003  -0.021   8.058   0.032  -0.026   4.559
 -0.074   0.024   0.009  -0.005   0.032   8.095   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.039  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.033
  0.064   0.014   0.002  -0.022  -0.032   0.058  -0.020  -0.026
  0.008  -0.017   0.001   0.008  -0.113  -0.051   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.057   0.026  -0.026   0.001   0.023  -0.022
 -0.010   0.001  -0.085   0.014   0.034  -0.044   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.021  -0.000   0.069
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.010   0.022  -0.018  -0.056  -0.008   0.014  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.029  -0.005  -0.032   0.029  -0.002  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.001   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.001   0.051   0.187  -0.001  -0.055  -0.201   0.000   0.001   0.005   0.132  -0.138  -0.227   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001   2.318   0.162  -0.137  -0.370  -0.173   0.145   0.009   0.004  -0.003   0.046  -0.027  -0.074   0.094
 -0.000   0.051   0.001   0.162   3.008  -0.081  -0.173  -1.108   0.085   0.004   0.026  -0.001   0.031   0.059   0.080  -0.160
 -0.002   0.187   0.001  -0.137  -0.081   2.761   0.144   0.085  -0.845  -0.003  -0.001   0.021   0.016   0.104   0.082  -0.207
 -0.000  -0.001   0.000  -0.370  -0.173   0.144   0.433   0.185  -0.152  -0.011  -0.004   0.004  -0.049   0.030   0.080  -0.103
  0.001  -0.055  -0.001  -0.173  -1.108   0.085   0.185   1.220  -0.089  -0.004  -0.030   0.001  -0.034  -0.065  -0.087   0.175
  0.002  -0.201  -0.001   0.145   0.085  -0.845  -0.152  -0.089   0.942   0.004   0.001  -0.024  -0.017  -0.113  -0.089   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.138   0.000  -0.027   0.059   0.104   0.030  -0.065  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.227   0.000  -0.074   0.080   0.082   0.080  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.207  -0.103   0.175   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.055   0.146  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.005  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.011   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.019   0.014   0.000  -0.001  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.014   0.047   0.053   0.015  -0.051  -0.057  -0.000   0.001   0.001   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.022  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.001   0.000  -0.002   0.001  -0.000   0.003  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.002
 -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2558: real time      0.2564
    STRESS:  cpu time      2.6451: real time      2.6514
    FORCOR:  cpu time      0.4066: real time      0.4075
    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  1008.87914  1008.87914  1008.87914
  Ewald    1573.66673 -3457.46146 -3121.90363  -544.93577  1516.14535 -2642.66241
  Hartree 24370.05924 20138.86993 20186.21363  -535.25256  1345.59731 -2481.37647
  E(xc)   -4578.75356 -4578.41056 -4577.70678    -0.45142     0.17886    -0.29173
  Local  -41335.05579-32089.99526-32450.12218  1077.99588 -2856.34680  5119.91159
  n-local   448.89213   432.07715   421.36831     7.47089    -4.82763     3.89306
  augment  3750.35642  3750.74747  3750.50755    -1.10284    -0.78473     0.53915
  Kinetic 14762.02435 14795.30482 14782.72755    -3.81248     0.06800    -0.01589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06867     0.01122    -0.03640    -0.08831     0.03036    -0.00269
  in kB       0.04849     0.00793    -0.02570    -0.06236     0.02144    -0.00190
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.89
      direct lattice vectors                 reciprocal lattice vectors
    13.833850786  0.112989321  0.124111995     0.071944717  0.042133720 -0.000267073
    -6.811168742 11.629290940 -0.158471626    -0.000706130  0.085586961  0.000790258
     0.127408379 -0.128569656 14.038275243    -0.000644032  0.000593649  0.071245104

  length of vectors
    13.834868917 13.478039199 14.039442113     0.083374841  0.085593522  0.071250488


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.731E+03 0.435E+03 -.513E+03   0.725E+03 -.435E+03 0.513E+03   0.558E+01 0.289E+00 0.374E+00
   -.334E+02 0.228E+03 0.224E+03   0.292E+02 -.228E+03 -.223E+03   0.417E+01 0.114E+00 -.127E+01
   -.498E+02 -.280E+03 -.156E+03   0.497E+02 0.291E+03 0.158E+03   0.121E+00 -.107E+02 -.195E+01
   -.646E+03 -.825E+03 0.222E+03   0.648E+03 0.836E+03 -.223E+03   -.150E+01 -.111E+02 0.106E+01
   0.199E+03 0.345E+03 0.232E+02   -.200E+03 -.349E+03 -.269E+02   0.889E+00 0.390E+01 0.373E+01
   -.319E+02 -.321E+03 -.246E+03   0.290E+02 0.320E+03 0.247E+03   0.294E+01 0.864E+00 -.119E+01
   -.296E+03 -.142E+03 0.240E+03   0.298E+03 0.144E+03 -.242E+03   -.231E+01 -.202E+01 0.148E+01
   0.323E+01 0.359E+03 0.332E+03   -.135E+02 -.352E+03 -.322E+03   0.103E+02 -.727E+01 -.969E+01
   -.285E-01 0.294E+03 0.194E+03   0.196E+01 -.292E+03 -.192E+03   -.193E+01 -.150E+01 -.159E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.147E+00 0.666E+01 0.200E+01
   0.485E+02 0.281E+03 0.375E+02   -.356E+02 -.282E+03 -.402E+02   -.128E+02 0.156E+00 0.270E+01
   -.234E+03 -.426E+02 -.211E+03   0.241E+03 0.361E+02 0.209E+03   -.685E+01 0.652E+01 0.195E+01
   0.327E+02 -.274E+03 -.149E+03   -.372E+02 0.270E+03 0.149E+03   0.460E+01 0.386E+01 -.624E-01
   0.239E+03 -.473E+02 0.262E+03   -.239E+03 0.517E+02 -.254E+03   0.526E-01 -.438E+01 -.842E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.145E+01 -.582E+00 0.699E+01
   -.773E+01 0.260E+03 0.274E+03   0.108E+02 -.266E+03 -.276E+03   -.304E+01 0.546E+01 0.255E+01
   -.449E+02 0.139E+03 -.358E+03   0.418E+02 -.145E+03 0.362E+03   0.314E+01 0.634E+01 -.395E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.703E+00 0.395E+01 0.581E+01
   0.279E+03 -.690E+02 0.296E+03   -.277E+03 0.730E+02 -.283E+03   -.184E+01 -.407E+01 -.126E+02
   0.307E+03 -.127E+03 0.190E+03   -.298E+03 0.124E+03 -.199E+03   -.959E+01 0.307E+01 0.862E+01
   0.121E+01 -.299E+03 -.314E+03   -.138E+02 0.303E+03 0.315E+03   0.126E+02 -.325E+01 -.854E+00
   0.173E+03 0.172E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.146E+01 -.779E+01 -.379E+01
   0.884E+01 -.298E+03 -.297E+03   -.636E+01 0.295E+03 0.284E+03   -.248E+01 0.305E+01 0.124E+02
   0.122E+03 0.592E+02 -.118E+03   -.124E+03 -.577E+02 0.123E+03   0.233E+01 -.151E+01 -.539E+01
   0.973E+02 0.937E+02 -.845E+02   -.939E+02 -.981E+02 0.815E+02   -.359E+01 0.466E+01 0.324E+01
   -.939E+02 -.125E+03 0.148E+02   0.100E+03 0.127E+03 -.193E+02   -.657E+01 -.180E+01 0.475E+01
   0.765E+02 -.129E+03 0.106E+03   -.798E+02 0.132E+03 -.102E+03   0.342E+01 -.260E+01 -.443E+01
   0.955E+02 -.721E+02 0.117E+03   -.964E+02 0.722E+02 -.124E+03   0.917E+00 -.726E-01 0.672E+01
   -.208E+02 0.110E+02 -.199E+03   0.203E+02 -.885E+01 0.205E+03   0.537E+00 -.228E+01 -.633E+01
   -.762E+02 0.124E+03 -.113E+03   0.731E+02 -.123E+03 0.108E+03   0.324E+01 -.114E+01 0.492E+01
   -.807E+02 0.866E+02 -.979E+02   0.799E+02 -.875E+02 0.966E+02   0.814E+00 0.961E+00 0.137E+01
   0.161E+03 0.151E+03 0.170E+03   -.158E+03 -.142E+03 -.166E+03   -.325E+01 -.974E+01 -.381E+01
   -.422E+02 -.593E+02 0.945E+02   0.397E+02 0.629E+02 -.939E+02   0.266E+01 -.384E+01 -.729E+00
   -.113E+03 -.467E+02 0.524E+02   0.114E+03 0.436E+02 -.520E+02   -.108E+01 0.319E+01 -.478E+00
   0.137E+03 -.832E+01 -.993E+02   -.131E+03 0.357E+01 0.981E+02   -.679E+01 0.498E+01 0.125E+01
   0.638E+02 -.960E+02 0.748E+02   -.625E+02 0.954E+02 -.808E+02   -.141E+01 0.713E+00 0.629E+01
   0.874E+02 0.955E+02 -.517E+02   -.854E+02 -.907E+02 0.537E+02   -.201E+01 -.497E+01 -.208E+01
   -.138E+03 0.215E+03 -.134E+03   0.177E+03 -.213E+03 0.135E+03   -.394E+02 -.202E+01 -.182E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.171E+02 0.401E+01
   0.858E+02 -.162E+03 -.353E+03   -.670E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.222E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.425E+01 0.283E+02
   0.294E+03 -.267E+03 0.351E+03   -.285E+03 0.315E+03 -.359E+03   -.898E+01 -.485E+02 0.862E+01
   0.452E+02 -.106E+03 -.285E+03   -.217E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.199E+02
   -.645E+02 -.130E+03 0.228E+03   0.843E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.598E+02 -.200E+03 -.207E+03   -.299E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.604E+01
   0.237E+03 -.235E+03 0.185E+03   -.256E+03 0.252E+03 -.188E+03   0.191E+02 -.176E+02 0.301E+01
   0.143E+03 -.161E+03 0.706E+02   -.155E+03 0.182E+03 -.639E+02   0.117E+02 -.202E+02 -.674E+01
   -.269E+03 0.434E+02 -.454E+02   0.268E+03 -.534E+02 0.653E+02   0.614E+00 0.100E+02 -.200E+02
   -.692E+02 -.104E+03 0.322E+03   0.898E+02 0.891E+02 -.344E+03   -.207E+02 0.145E+02 0.221E+02
   0.140E+03 0.972E+02 -.326E+03   -.170E+03 -.858E+02 0.343E+03   0.297E+02 -.114E+02 -.165E+02
   -.353E+02 0.156E+03 0.311E+03   0.122E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.160E+03 -.396E+03   -.128E+03 -.151E+03 0.425E+03   0.227E+02 -.846E+01 -.287E+02
   -.732E+02 0.476E+02 0.117E+03   0.528E+02 -.522E+02 -.121E+03   0.205E+02 0.466E+01 0.439E+01
   0.892E+02 0.130E+03 -.320E+03   -.106E+03 -.117E+03 0.344E+03   0.165E+02 -.129E+02 -.243E+02
   0.863E+02 0.175E+03 0.456E+03   -.895E+02 -.185E+03 -.481E+03   0.328E+01 0.102E+02 0.248E+02
   -.146E+03 -.893E+02 -.209E+03   0.144E+03 0.884E+02 0.230E+03   0.251E+01 0.909E+00 -.207E+02
   -.244E+02 -.190E+03 -.893E+02   0.177E+02 0.194E+03 0.964E+02   0.680E+01 -.419E+01 -.708E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.135E+03 -.154E+03   0.187E+02 0.295E+02 0.597E+01
   -.925E+01 0.481E+03 -.542E+02   0.222E+02 -.510E+03 0.694E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.175E+03 0.246E+03 -.276E+03   0.149E+02 -.101E+02 0.418E+01
   0.332E+03 0.516E+02 0.968E+02   -.355E+03 -.758E+02 -.922E+02   0.238E+02 0.243E+02 -.468E+01
   -.466E+02 0.339E+03 -.192E+03   0.677E+02 -.360E+03 0.217E+03   -.211E+02 0.215E+02 -.248E+02
   0.357E+03 -.165E+03 -.115E+03   -.380E+03 0.154E+03 0.143E+03   0.226E+02 0.107E+02 -.275E+02
   -.108E+03 0.396E+03 -.155E+02   0.133E+03 -.415E+03 0.278E+02   -.250E+02 0.190E+02 -.124E+02
   0.754E+02 -.411E+03 0.409E+02   -.997E+02 0.426E+03 -.601E+02   0.244E+02 -.153E+02 0.192E+02
   -.356E+03 0.607E+02 -.141E+03   0.382E+03 -.445E+02 0.134E+03   -.265E+02 -.163E+02 0.714E+01
   0.228E+03 -.318E+03 -.787E+02   -.265E+03 0.328E+03 0.799E+02   0.370E+02 -.107E+02 -.125E+01
   0.906E+02 -.363E+03 -.128E+01   -.118E+03 0.380E+03 -.131E+02   0.275E+02 -.163E+02 0.144E+02
   -.351E+03 -.301E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.147E+02 -.186E+02 -.157E+02
   -.309E+03 -.212E+02 -.760E+02   0.335E+03 0.437E+02 0.701E+02   -.254E+02 -.226E+02 0.593E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.119E+03   0.120E+02 0.282E+02 0.127E+02
   0.682E+02 0.221E+03 0.109E+03   -.681E+02 -.227E+03 -.118E+03   -.843E-01 0.679E+01 0.897E+01
   0.530E+02 0.190E+03 0.166E+03   -.749E+02 -.180E+03 -.164E+03   0.220E+02 -.957E+01 -.198E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.986E+01 -.870E+01 -.798E+01
   -.632E+02 -.295E+03 -.459E+03   0.639E+02 0.308E+03 0.483E+03   -.690E+00 -.130E+02 -.234E+02
   0.195E+03 0.173E+03 -.349E+03   -.223E+03 -.159E+03 0.373E+03   0.286E+02 -.140E+02 -.245E+02
   -.101E+03 0.217E+03 0.407E+03   0.920E+02 -.230E+03 -.438E+03   0.950E+01 0.128E+02 0.315E+02
   0.135E+03 -.734E+02 0.393E+03   -.142E+03 0.466E+02 -.418E+03   0.726E+01 0.269E+02 0.260E+02
   0.204E+02 0.315E+03 -.333E+03   -.271E+02 -.316E+03 0.363E+03   0.675E+01 0.112E+01 -.298E+02
   0.390E+02 0.363E+03 0.299E+03   -.396E+02 -.380E+03 -.315E+03   0.622E+00 0.173E+02 0.162E+02
   0.183E+03 0.992E+02 -.275E+03   -.201E+03 -.109E+03 0.308E+03   0.173E+02 0.998E+01 -.323E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.900E+02 -.349E+03   -.173E+02 0.199E+02 0.258E+02
   -.352E+03 -.891E+02 0.447E+03   0.370E+03 0.892E+02 -.471E+03   -.183E+02 -.140E+00 0.239E+02
   -.724E+02 -.127E+03 -.332E+03   0.979E+02 0.127E+03 0.361E+03   -.256E+02 -.401E+00 -.289E+02
   0.900E+02 0.255E+03 0.469E+03   -.975E+02 -.266E+03 -.494E+03   0.751E+01 0.103E+02 0.244E+02
   0.166E+03 -.627E+02 0.302E+03   -.158E+03 0.856E+02 -.318E+03   -.825E+01 -.229E+02 0.157E+02
   -.288E+02 -.170E+02 -.379E+03   0.217E+02 -.311E+01 0.372E+03   0.706E+01 0.202E+02 0.777E+01
   0.269E+03 -.835E+02 0.334E+03   -.270E+03 0.111E+03 -.355E+03   0.179E+01 -.279E+02 0.205E+02
   0.767E+02 0.170E+02 0.295E+03   -.593E+02 0.321E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.232E+02 -.320E+03   0.133E+03 0.288E+01 0.341E+03   0.108E+02 0.204E+02 -.208E+02
   -.242E+03 0.996E+02 -.260E+03   0.242E+03 -.128E+03 0.269E+03   -.550E+00 0.283E+02 -.934E+01
   0.336E+03 -.357E+03 0.136E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.569E+02   -.117E+03 0.460E+03 -.606E+02   0.128E+01 -.222E+02 0.371E+01
   0.805E+02 0.137E+03 -.191E+03   -.762E+02 -.134E+03 0.185E+03   -.433E+01 -.288E+01 0.599E+01
   -.286E+03 -.160E+03 -.200E+03   0.305E+03 0.160E+03 0.197E+03   -.195E+02 -.238E+00 0.341E+01
   0.139E+03 0.204E+03 -.558E+02   -.147E+03 -.203E+03 0.294E+02   0.795E+01 -.134E+01 0.264E+02
   0.273E+03 0.205E+03 -.106E+03   -.292E+03 -.220E+03 0.856E+02   0.189E+02 0.148E+02 0.209E+02
   -.292E+03 -.395E+02 -.588E+02   0.306E+03 0.472E+02 0.334E+02   -.138E+02 -.777E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.115E+02   -.114E+03 0.200E+03 -.416E+02   0.611E+01 -.186E+01 0.303E+02
   0.307E+03 0.384E+02 0.237E+02   -.322E+03 -.513E+02 0.440E+01   0.153E+02 0.130E+02 -.281E+02
   0.916E+02 0.477E+03 0.459E+02   -.940E+02 -.505E+03 -.249E+02   0.238E+01 0.273E+02 -.211E+02
   0.163E+03 -.838E+01 0.249E+03   -.160E+03 0.112E+02 -.246E+03   -.317E+01 -.283E+01 -.273E+01
   0.289E+03 0.419E+02 0.104E+01   -.316E+03 -.552E+02 -.443E+01   0.265E+02 0.134E+02 0.337E+01
   -.239E+03 0.360E+03 -.847E+02   0.249E+03 -.378E+03 0.922E+02   -.100E+02 0.187E+02 -.757E+01
   -.126E+03 0.533E+03 -.236E+02   0.130E+03 -.560E+03 0.289E+02   -.465E+01 0.277E+02 -.531E+01
   -.976E+02 -.263E+03 0.491E+02   0.104E+03 0.270E+03 -.245E+02   -.690E+01 -.769E+01 -.246E+02
   -.254E+03 -.261E+03 0.780E+02   0.274E+03 0.274E+03 -.570E+02   -.202E+02 -.131E+02 -.211E+02
   0.192E+02 -.621E+02 -.847E+02   -.283E+02 0.539E+02 0.878E+02   0.913E+01 0.821E+01 -.319E+01
 -----------------------------------------------------------------------------------------------
   -.380E+02 -.276E+02 -.141E+02   0.718E-12 0.654E-12 -.497E-12   0.390E+02 0.280E+02 0.143E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71239      5.85329      8.63914         0.013699     -0.001985     -0.013871
     -1.44496      5.06139      7.60813         0.008038      0.004571      0.018333
     -1.56903      2.69987      1.38829        -0.008317      0.007017     -0.002739
      4.13680      8.84031      7.99292         0.008092     -0.009478     -0.014628
      3.88818      3.85826      6.20404         0.006250      0.007099     -0.009517
     -1.30507     10.27344     10.75793         0.013182     -0.010220      0.001145
      8.50925      6.54733      3.14286        -0.012120     -0.004496     -0.007055
      8.45590      1.39399      3.16556         0.016179      0.006470     -0.003664
      8.57594      8.87641     12.63901        -0.008467      0.000497      0.001555
     -3.87116     11.38349     12.44041         0.007480     -0.006279      0.011415
      5.54544      8.61999     12.63345         0.001669     -0.000601      0.004018
      8.52063      9.13660      1.70135         0.004509      0.000305      0.009599
      1.63897      2.78751      1.56489         0.002525      0.005931      0.013186
     -1.32140      2.53488     12.44679        -0.005171     -0.000193     -0.005450
     10.01097      4.06944      3.35788        -0.006130      0.002803     -0.012854
      5.46340      1.38571      2.92895        -0.021062      0.010742      0.006520
      1.64858      4.93236     10.64034        -0.011671      0.006343      0.008083
      8.57929      1.16512      6.10193        -0.005679      0.002435      0.000719
     -1.34241     10.35638      7.67648        -0.003166     -0.005398      0.000015
      5.54845      6.61795      3.13159        -0.000910     -0.009339     -0.001106
      1.65949     10.34799     10.96246        -0.001538      0.006512      0.001816
     -2.78717      7.68711     10.71550        -0.007551      0.001087     -0.003132
      8.51482      6.33015      6.36187        -0.006148      0.001278     -0.008699
     -1.35521      5.04588     10.76958         0.012780     -0.015098      0.013260
      5.50991      1.34239      6.17363         0.005545      0.003242      0.016217
      5.48719      6.46617      6.39938        -0.003964     -0.016981     -0.027408
     -2.97119      7.61773      7.55892        -0.005790      0.006732     -0.000562
      3.87655      4.07952      3.03408         0.000729      0.000921      0.011182
      3.32724      7.69925     10.83171         0.005136     -0.022087     -0.013511
     10.12771      3.89240      6.43596         0.001841     -0.007480     -0.014763
      3.04686      0.10469      1.71754        -0.022664      0.004055     -0.000850
      1.47109      4.85907      7.58564         0.009970      0.006221      0.006943
      1.71152     10.33012      7.73595        -0.002355     -0.003682     -0.011752
      1.93131      2.61986     12.52820        -0.000407      0.006847      0.003214
      5.34967      9.21566      1.69013        -0.002846      0.004568      0.003126
      4.20713     11.44324     12.31332        -0.000362      0.001725      0.007169
     10.87212      0.20285      1.46620         0.006923     -0.004265     -0.001652
     12.11241      1.05992      1.49052        -0.012448      0.000763     -0.001101
     -1.37899      8.65277     10.59050        -0.001468     -0.002070      0.000715
      0.07612      5.37983     11.20943         0.016244      0.001635      0.004627
     -1.97390      6.47650      7.02411         0.006904      0.006672     -0.001206
      1.99280      6.24780      7.49269         0.002695     -0.000159     -0.000878
      6.93911      1.64485      6.59856         0.002787     -0.004105     -0.005156
      4.98762     10.18970     12.01415         0.004121     -0.004434     -0.000176
      6.75889      9.69182      1.82328         0.011500      0.007688      0.004719
     -5.27502     10.38719     12.40977        -0.001266     -0.010686     -0.001279
      8.70583      2.93212      3.46354         0.004057      0.002550      0.001562
      4.67589      5.16918      6.92277         0.001552     -0.001119      0.014367
      4.77552      2.97807      2.52234        -0.000237      0.004673     -0.002681
      2.24727      8.66272     11.22892        -0.017445      0.003832      0.000794
      0.34013      9.94607      7.23627        -0.002865     -0.002800     -0.006324
      9.12431      4.84331      7.08984         0.000558     -0.003881      0.013887
      0.40759      2.49612     12.40341         0.004014     -0.006210      0.000595
      2.21681      1.29732      2.22247        -0.000654     -0.012770     -0.012195
      7.04723      6.32285      2.43960         0.024737     -0.003617      0.000708
     11.35442      3.23870      2.71005        -0.002975      0.001654      0.001991
     -2.51974     10.81694     11.61093        -0.008657      0.001844     -0.000881
     -1.74983      3.62649     11.13339         0.004011      0.014054     -0.007936
     11.43125      3.93675      7.33322         0.015380      0.014858      0.011076
      4.67525      7.62665      7.02417        -0.000342      0.003477      0.008370
      4.98125      0.05451      6.75707         0.003990      0.009634     -0.006556
      4.38801      7.49060     11.87190         0.003797      0.007905      0.013629
      4.90575      8.21552      2.73883        -0.004932      0.018357      0.001619
      4.41702      0.13323      2.40290         0.006732      0.000054      0.007664
     -4.25394      7.50655      6.74753         0.014894      0.001449      0.004538
      2.41013      3.82283     11.68097        -0.001294     -0.002148     -0.005162
      2.42576      3.94470      2.65214        -0.018303     -0.006137     -0.010322
      2.87252     11.45022     11.61111        -0.001408     -0.006425     -0.006179
      8.89192      8.09139      2.99490        -0.010128     -0.011811     -0.002304
      2.27894     11.55460      7.06096         0.001009      0.001003     -0.002829
      2.34344      3.86355      6.71410        -0.004434      0.001383      0.002694
     -4.18222      8.13934     11.51175        -0.000001     -0.002591     -0.001273
      9.64905      0.78906      2.09557        -0.020664      0.006619      0.008734
     -0.03535      2.94961      1.64203         0.002954      0.001761     -0.001742
      0.10331     10.64759     11.47877        -0.008056     -0.010100      0.001118
     -2.33400      6.05191     11.27421        -0.002448     -0.006274      0.007494
      0.03479      4.70764      6.99211         0.001223      0.013029     -0.006824
      2.67113      9.12744      7.34231        -0.005016     -0.003564     -0.002011
      4.61348      2.53183      6.76122         0.003989     -0.011100      0.012216
      7.11548      8.29369     12.20154         0.005107      0.003700     -0.001165
      4.36725     10.47689      2.01597         0.001549      0.001193      0.006424
      2.58022      1.37943     11.97657         0.000240     -0.004272     -0.004034
      9.61950      5.53641      2.58985        -0.008494     -0.000690      0.003860
      6.84192      6.44640      7.03874         0.018724     -0.001028      0.011250
      7.07179      1.13202      2.42703        -0.007107     -0.000219     -0.006123
     -2.29456      8.93780      7.26641        -0.005580      0.005092      0.000402
      2.76424      6.31577     10.39678        -0.008503      0.002314      0.010894
      4.35709      5.45179      2.64112        -0.014272      0.006096     -0.002119
     11.81317      1.05796     12.20835        -0.003949     -0.000439      0.001834
     -4.47766     10.48024      1.98273         0.008196      0.002140     -0.004925
      9.65781      2.46253      6.51770         0.009914     -0.000746      0.007113
     11.88639      3.09549     14.09069        -0.000405      0.002457     -0.002308
     -1.34164     10.91921      9.26131         0.007972     -0.002497     -0.005383
     -1.30663      5.10995      9.19955         0.006257      0.011651     -0.029668
      4.04950      8.18883      9.50262        -0.001994      0.000119      0.002445
      5.33348      1.40811      4.68583        -0.003103      0.006123     -0.002292
      4.95441      8.76805      0.29549        -0.002260     -0.005682     -0.018209
      3.25924      0.22102      0.22492         0.005289     -0.002759     -0.008196
     10.53494      4.35220      5.06496         0.006404      0.002547      0.002172
      5.37618      6.53363      4.92144         0.009253     -0.001540      0.036033
     -3.23805      7.32639      9.00642        -0.005087     -0.007444     -0.000167
      1.47561      4.27424      9.00538        -0.004491      0.007239     -0.009294
      3.95206      4.02617      4.62921        -0.003677     -0.002449      0.014046
      3.79389     11.35820     13.87327         0.000005      0.002163     -0.016797
      8.74342      8.56143      0.12303        -0.005275     -0.000910     -0.007745
      8.63850      0.53855      4.51569        -0.002688     -0.001610      0.013361
      1.86128     10.47480      9.23005        -0.003549     -0.003355      0.005695
      2.32992      2.92450     13.96979         0.000902     -0.004293     -0.014146
      8.24753      6.20591      4.72032         0.000284     -0.005608     -0.005356
 -----------------------------------------------------------------------------------
    total drift:                                1.029485      0.387769      0.139564


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54175406 eV

  energy  without entropy=    -1001.54175406  energy(sigma->0) =    -1001.54175406
 
 d Force = 0.2419273E-04[ 0.261E-04, 0.223E-04]  d Energy =-0.1902960E-04 0.432E-04
 d Force = 0.1144213E+00[ 0.114E+00, 0.114E+00]  d Ewald  = 0.1128926E+00 0.153E-02


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


    POTLOK:  cpu time      2.3318: real time      2.3396


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


 stress matrix after NEB project (eV)
      0.06867     -0.09058     -0.00269
     -0.08831      0.01122      0.03017
     -0.00504      0.03036     -0.03640
  FORCES: max atom, RMS     0.037234    0.014183
  FORCE total and by dimension    0.148071    0.036033
  Stress total and by dimension    0.155027    0.090575


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


    WAVPRE:  cpu time      0.0195: real time      0.0198
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44299.18 KBytes
  max/ min on nodes  :       1694.66        957.62

    ORTHCH:  cpu time      0.1622: real time      0.1626
    POTLOK:  cpu time      2.2900: real time      2.2954
    EDDIAG:  cpu time      0.4823: real time      0.4834
     LOOP+:  cpu time     61.8244: real time     61.9855


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.6663: real time      2.6727
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6737: real time      2.6802

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.3095814E-03  (-0.4539899E-02)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684151 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64695.02627579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98762909
  PAW double counting   =     84672.67051407   -92105.63480617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06843383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54144445 eV

  energy without entropy =    -1001.54144445  energy(sigma->0) =    -1001.54144445


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




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


    TRIAL :  cpu time      3.0230: real time      3.0302
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0242: real time      3.0317

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.2225245E-03  (-0.2225243E-03)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684151 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64695.02627579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98762909
  PAW double counting   =     84672.67051407   -92105.63480617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06865636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54166698 eV

  energy without entropy =    -1001.54166698  energy(sigma->0) =    -1001.54166698


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




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


    TRIAL :  cpu time      3.3125: real time      3.3204
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3137: real time      3.3218

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.1206491E-04  (-0.1206598E-04)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684151 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64695.02627579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98762909
  PAW double counting   =     84672.67051407   -92105.63480617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06866842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54167904 eV

  energy without entropy =    -1001.54167904  energy(sigma->0) =    -1001.54167904


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




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


    TRIAL :  cpu time      3.2442: real time      3.2521
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2454: real time      3.2534

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1245906E-05  (-0.1245819E-05)
 number of electron     770.9999942 magnetization      -1.0000000
 augmentation part      164.0684151 magnetization      -0.0562194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64695.02627579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98762909
  PAW double counting   =     84672.67051407   -92105.63480617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06866967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54168029 eV

  energy without entropy =    -1001.54168029  energy(sigma->0) =    -1001.54168029


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




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


    TRIAL :  cpu time      2.2877: real time      2.2933
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1419: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      2.4310: real time      2.4370

 eigenvalue-minimisations  :  2430
 total energy-change (2. order) :-0.9957876E-07  (-0.9869666E-07)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0684080 magnetization      -0.0562251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64695.02627579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98762909
  PAW double counting   =     84672.67051407   -92105.63480617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.06866977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54168039 eV

  energy without entropy =    -1001.54168039  energy(sigma->0) =    -1001.54168039


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4450
    SETDIJ:  cpu time      1.8083: real time      1.8126
    TRIAL :  cpu time      1.7421: real time      1.7464
    CORREC:  cpu time      3.1364: real time      3.1441
    CHARGE:  cpu time      0.1426: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.2734: real time      7.2925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5093902E-04  (-0.1848228E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0687911 magnetization      -0.0562265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.79207182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97531710
  PAW double counting   =     84673.03104484   -92106.00030906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.28553869
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54162945 eV

  energy without entropy =    -1001.54162945  energy(sigma->0) =    -1001.54162945


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.8682: real time      1.8726
    TRIAL :  cpu time      1.8307: real time      1.8353
    CORREC:  cpu time      3.1868: real time      3.1946
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4752: real time      7.4936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3301771E-05  (-0.2010298E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0684626 magnetization      -0.0562267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.88007194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97909118
  PAW double counting   =     84673.07933841   -92106.08471069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.16520790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54163275 eV

  energy without entropy =    -1001.54163275  energy(sigma->0) =    -1001.54163275


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8541: real time      1.8585
    TRIAL :  cpu time      1.8641: real time      1.8687
    CORREC:  cpu time      2.7073: real time      2.7137
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.0219: real time      7.0389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2034591E-05  ( 0.3019323E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0685077 magnetization      -0.0562270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.82152956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97689205
  PAW double counting   =     84673.00932043   -92105.98147318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.25477271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54163479 eV

  energy without entropy =    -1001.54163479  energy(sigma->0) =    -1001.54163479


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




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


    POTLOK:  cpu time      0.4466: real time      0.4477
    SETDIJ:  cpu time      1.8671: real time      1.8715
    TRIAL :  cpu time      1.7507: real time      1.7551
    CORREC:  cpu time      3.1748: real time      3.1826
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3829: real time      7.4011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3341396E-05  (-0.1252666E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0687288 magnetization      -0.0562275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.84040439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97804872
  PAW double counting   =     84672.97525423   -92105.94633547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.23812940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54163813 eV

  energy without entropy =    -1001.54163813  energy(sigma->0) =    -1001.54163813


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4501
    SETDIJ:  cpu time      1.9136: real time      1.9181
    TRIAL :  cpu time      1.7533: real time      1.7578
    CORREC:  cpu time      3.2099: real time      3.2177
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4692: real time      7.4875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1367545E-05  (-0.1234605E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0685509 magnetization      -0.0562276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.88779788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98007938
  PAW double counting   =     84672.99884161   -92105.98897058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17372020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54163950 eV

  energy without entropy =    -1001.54163950  energy(sigma->0) =    -1001.54163950


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.8472: real time      1.8516
    TRIAL :  cpu time      1.7789: real time      1.7834
    CORREC:  cpu time      3.2180: real time      3.2258
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4298: real time      7.4481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9938376E-06  (-0.1116080E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0685783 magnetization      -0.0562276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.85635458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97889574
  PAW double counting   =     84672.96119628   -92105.93337435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.22193176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164049 eV

  energy without entropy =    -1001.54164049  energy(sigma->0) =    -1001.54164049


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      1.8361: real time      1.8420
    CORREC:  cpu time      3.1826: real time      3.1904
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4652: real time      7.4851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8843344E-06  (-0.4861339E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0688547 magnetization      -0.0562276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.87146929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97975450
  PAW double counting   =     84672.94284143   -92105.91475072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.20794548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164137 eV

  energy without entropy =    -1001.54164137  energy(sigma->0) =    -1001.54164137


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8663: real time      1.8708
    TRIAL :  cpu time      1.7395: real time      1.7438
    CORREC:  cpu time      3.2091: real time      3.2169
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.4031: real time      7.4212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1230146E-05  (-0.6749335E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0685947 magnetization      -0.0562289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.99191518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98613628
  PAW double counting   =     84672.85070806   -92105.83224984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.08424765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164014 eV

  energy without entropy =    -1001.54164014  energy(sigma->0) =    -1001.54164014


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.9339: real time      1.9385
    TRIAL :  cpu time      1.7451: real time      1.7495
    CORREC:  cpu time      3.1605: real time      3.1682
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4258: real time      7.4439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5656082E-05  (-0.1201777E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0686406 magnetization      -0.0562294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.94592237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98420230
  PAW double counting   =     84672.81595913   -92105.77429501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.15151803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164580 eV

  energy without entropy =    -1001.54164580  energy(sigma->0) =    -1001.54164580


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.8737: real time      1.8782
    TRIAL :  cpu time      1.7737: real time      1.7781
    CORREC:  cpu time     12.8409: real time     12.8723
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time     17.0750: real time     17.1170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1205830E-05  (-0.5545404E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0686129 magnetization      -0.0562313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.95494489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98443487
  PAW double counting   =     84672.83853884   -92105.80376654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.13583746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164701 eV

  energy without entropy =    -1001.54164701  energy(sigma->0) =    -1001.54164701


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4435
    SETDIJ:  cpu time      1.8666: real time      1.8711
    TRIAL :  cpu time      1.7533: real time      1.7577
    CORREC:  cpu time      3.2322: real time      3.2401
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.4539: real time      7.4722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1099144E-04  (-0.1502100E-04)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0683463 magnetization      -0.0562311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.94977529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98300713
  PAW double counting   =     84672.99975647   -92105.99283180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11172070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54163601 eV

  energy without entropy =    -1001.54163601  energy(sigma->0) =    -1001.54163601


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4488
    SETDIJ:  cpu time      1.8735: real time      1.8779
    TRIAL :  cpu time      1.8071: real time      1.8117
    CORREC:  cpu time      3.1733: real time      3.1811
    CHARGE:  cpu time      0.1427: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4454: real time      7.4639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372745E-04  (-0.9621744E-06)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0683273 magnetization      -0.0562289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.89996014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98111478
  PAW double counting   =     84672.94090443   -92105.90721088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.18642611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164974 eV

  energy without entropy =    -1001.54164974  energy(sigma->0) =    -1001.54164974


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4437
    SETDIJ:  cpu time      1.8720: real time      1.8765
    TRIAL :  cpu time      1.7894: real time      1.7939
    CORREC:  cpu time      3.1535: real time      3.1612
    CHARGE:  cpu time      0.1663: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      7.4252: real time      7.4434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5980546E-06  (-0.1122438E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0686249 magnetization      -0.0562167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.89656121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98103763
  PAW double counting   =     84672.92926322   -92105.89289445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19242371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54165034 eV

  energy without entropy =    -1001.54165034  energy(sigma->0) =    -1001.54165034


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4473
    SETDIJ:  cpu time      1.8582: real time      1.8627
    TRIAL :  cpu time      1.7360: real time      1.7404
    CORREC:  cpu time      3.2350: real time      3.2429
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4191: real time      7.4374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5083260E-05  (-0.5083171E-05)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0683244 magnetization      -0.0562253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.95337500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98376304
  PAW double counting   =     84672.91691966   -92105.90225796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.11662317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164526 eV

  energy without entropy =    -1001.54164526  energy(sigma->0) =    -1001.54164526


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4428
    SETDIJ:  cpu time      1.8695: real time      1.8739
    TRIAL :  cpu time      1.7737: real time      1.7781
    CORREC:  cpu time      3.1768: real time      3.1845
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.4134: real time      7.4316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3912966E-05  (-0.7568672E-06)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0684203 magnetization      -0.0562271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.89855623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98159503
  PAW double counting   =     84672.86482988   -92105.82103157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.19841445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164917 eV

  energy without entropy =    -1001.54164917  energy(sigma->0) =    -1001.54164917


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4759: real time      0.4770
    SETDIJ:  cpu time      1.8847: real time      1.8892
    TRIAL :  cpu time      1.7428: real time      1.7472
    CORREC:  cpu time      3.2116: real time      3.2195
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.4592: real time      7.4775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8466595E-06  (-0.2474438E-06)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0683883 magnetization      -0.0562294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.91722186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98229217
  PAW double counting   =     84672.88773372   -92105.85347427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17090795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54165002 eV

  energy without entropy =    -1001.54165002  energy(sigma->0) =    -1001.54165002


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4433
    SETDIJ:  cpu time      1.8656: real time      1.8700
    TRIAL :  cpu time      1.7917: real time      1.7962
    CORREC:  cpu time      3.1758: real time      3.1836
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.4185: real time      7.4370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5305046E-06  (-0.7194409E-06)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0684013 magnetization      -0.0562290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.91179209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98207235
  PAW double counting   =     84672.88787279   -92105.85107781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17865289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164949 eV

  energy without entropy =    -1001.54164949  energy(sigma->0) =    -1001.54164949


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8792: real time      1.8837
    TRIAL :  cpu time      1.7307: real time      1.7350
    CORREC:  cpu time      3.2230: real time      3.2309
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4262: real time      7.4445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5262264E-06  (-0.1825099E-07)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0684019 magnetization      -0.0562289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.91454720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98217475
  PAW double counting   =     84672.89028125   -92105.85481155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17467544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54165001 eV

  energy without entropy =    -1001.54165001  energy(sigma->0) =    -1001.54165001


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.8817: real time      1.8861
    TRIAL :  cpu time      1.7388: real time      1.7432
    CORREC:  cpu time      3.1793: real time      3.1871
    EDDIAG:  cpu time      0.5603: real time      0.5617
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.9721: real time      7.9918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4356843E-07  (-0.5707548E-08)
 number of electron     770.9999939 magnetization      -1.0000000
 augmentation part      164.0684017 magnetization      -0.0562289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1008.88543133
  Ewald energy   TEWEN  =     -5005.63234476
  -Hartree energ DENC   =    -64694.91477318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.98218306
  PAW double counting   =     84672.89036234   -92105.85498154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.17436883
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54164997 eV

  energy without entropy =    -1001.54164997  energy(sigma->0) =    -1001.54164997


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


  average scaling for gradient   0.3556


 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 -88.1687       2 -54.4764       3 -51.8890       4 -54.7802       5 -55.1377
       6 -50.6801       7 -50.6427       8 -52.1149       9 -50.3837      10-103.7095
      11-105.4256      12-103.8860      13-104.8669      14-105.5327      15-103.9653
      16-105.1788      17-106.4719      18-105.5654      19-105.4114      20-105.5040
      21-105.5556      22-104.2073      23-105.5008      24 -85.2867      25 -85.4712
      26 -86.6498      27 -85.1865      28 -85.3434      29 -86.2068      30 -85.1211
      31 -83.7376      32 -85.8550      33 -85.4202      34 -84.4213      35 -85.4003
      36 -85.7198      37 -86.3969      38-126.1268      39-122.8458      40-125.5826
      41-126.3587      42-125.0312      43-125.5102      44-125.6180      45-125.0367
      46-122.4147      47-123.4810      48-127.8931      49-125.3151      50-126.0175
      51-125.4912      52-125.2724      53-124.8882      54-124.2159      55-123.1185
      56-123.3846      57-122.5477      58-125.3686      59-126.3127      60-127.4699
      61-125.4068      62-125.8629      63-125.4488      64-124.1917      65-125.2788
      66-125.0462      67-125.1748      68-125.6228      69-122.5417      70-125.4203
      71-127.0363      72-122.5628      73-126.3805      74-123.6933      75-123.1116
      76-124.9307      77-126.8709      78-126.6136      79-126.7458      80-122.9628
      81-127.0877      82-124.2529      83-122.6053      84-126.2685      85-123.6794
      86-125.3532      87-126.9239      88-125.3396      89-125.7205      90-123.9618
      91-125.4082      92-123.7626      93-123.0512      94-126.5484      95-127.2886
      96-125.4216      97-125.5386      98-123.9378      99-124.8777     100-126.3511
     101-124.9265     102-126.0730     103-126.8330     104-127.2392     105-122.4020
     106-123.8703     107-125.5806     108-124.6671     109-123.2815
 
 
 
 E-fermi :  -0.8078     XC(G=0):  -6.7300     alpha+bet : -6.1982

 Fermi energy:        -0.8077545103

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0933      1.00000
      2    -140.6332      1.00000
      3    -140.4250      1.00000
      4    -138.0480      1.00000
      5    -137.8135      1.00000
      6    -136.6105      1.00000
      7    -136.5671      1.00000
      8    -136.3176      1.00000
      9    -115.4416      1.00000
     10    -107.2964      1.00000
     11    -106.3896      1.00000
     12    -106.3793      1.00000
     13    -106.3575      1.00000
     14    -106.3287      1.00000
     15    -106.3257      1.00000
     16    -106.2457      1.00000
     17    -106.2364      1.00000
     18    -106.0018      1.00000
     19    -105.6897      1.00000
     20    -105.0293      1.00000
     21    -104.7887      1.00000
     22    -104.7117      1.00000
     23    -104.5325      1.00000
     24     -95.3435      1.00000
     25     -95.3134      1.00000
     26     -95.2861      1.00000
     27     -94.8612      1.00000
     28     -94.8339      1.00000
     29     -94.7613      1.00000
     30     -94.6658      1.00000
     31     -94.6355      1.00000
     32     -94.6326      1.00000
     33     -92.3400      1.00000
     34     -92.2309      1.00000
     35     -92.2178      1.00000
     36     -92.1102      1.00000
     37     -91.9932      1.00000
     38     -91.9782      1.00000
     39     -90.8334      1.00000
     40     -90.8289      1.00000
     41     -90.8146      1.00000
     42     -90.8130      1.00000
     43     -90.7828      1.00000
     44     -90.7526      1.00000
     45     -90.5442      1.00000
     46     -90.5293      1.00000
     47     -90.5237      1.00000
     48     -71.5010      1.00000
     49     -71.3613      1.00000
     50     -71.2626      1.00000
     51     -67.0552      1.00000
     52     -67.0269      1.00000
     53     -66.9923      1.00000
     54     -66.1473      1.00000
     55     -66.1413      1.00000
     56     -66.1346      1.00000
     57     -66.1247      1.00000
     58     -66.1088      1.00000
     59     -66.1077      1.00000
     60     -66.1019      1.00000
     61     -66.0908      1.00000
     62     -66.0779      1.00000
     63     -66.0598      1.00000
     64     -66.0578      1.00000
     65     -66.0489      1.00000
     66     -66.0469      1.00000
     67     -66.0111      1.00000
     68     -66.0069      1.00000
     69     -66.0009      1.00000
     70     -65.9978      1.00000
     71     -65.9940      1.00000
     72     -65.9756      1.00000
     73     -65.9215      1.00000
     74     -65.9124      1.00000
     75     -65.7764      1.00000
     76     -65.7306      1.00000
     77     -65.6833      1.00000
     78     -65.4415      1.00000
     79     -65.4233      1.00000
     80     -65.3894      1.00000
     81     -64.8046      1.00000
     82     -64.7718      1.00000
     83     -64.6955      1.00000
     84     -64.5589      1.00000
     85     -64.5168      1.00000
     86     -64.4910      1.00000
     87     -64.4731      1.00000
     88     -64.4441      1.00000
     89     -64.3816      1.00000
     90     -64.3010      1.00000
     91     -64.2636      1.00000
     92     -64.2176      1.00000
     93     -26.0482      1.00000
     94     -26.0314      1.00000
     95     -25.5085      1.00000
     96     -25.4632      1.00000
     97     -24.9921      1.00000
     98     -24.9671      1.00000
     99     -24.9146      1.00000
    100     -24.8471      1.00000
    101     -24.6941      1.00000
    102     -24.6163      1.00000
    103     -24.4310      1.00000
    104     -24.2998      1.00000
    105     -24.2194      1.00000
    106     -23.7714      1.00000
    107     -23.7391      1.00000
    108     -23.6074      1.00000
    109     -23.3913      1.00000
    110     -23.2790      1.00000
    111     -23.2005      1.00000
    112     -23.1678      1.00000
    113     -23.1397      1.00000
    114     -23.0845      1.00000
    115     -23.0655      1.00000
    116     -23.0378      1.00000
    117     -22.9437      1.00000
    118     -22.8480      1.00000
    119     -22.8168      1.00000
    120     -22.7943      1.00000
    121     -22.6771      1.00000
    122     -22.5984      1.00000
    123     -22.5045      1.00000
    124     -22.3692      1.00000
    125     -22.2730      1.00000
    126     -22.2280      1.00000
    127     -22.1997      1.00000
    128     -22.1236      1.00000
    129     -22.1127      1.00000
    130     -22.1013      1.00000
    131     -22.0211      1.00000
    132     -21.9951      1.00000
    133     -21.9712      1.00000
    134     -21.9636      1.00000
    135     -21.9070      1.00000
    136     -21.8872      1.00000
    137     -21.8606      1.00000
    138     -21.8339      1.00000
    139     -21.6919      1.00000
    140     -21.6467      1.00000
    141     -21.4761      1.00000
    142     -21.2987      1.00000
    143     -21.0957      1.00000
    144     -20.8853      1.00000
    145     -20.7968      1.00000
    146     -20.7219      1.00000
    147     -20.6872      1.00000
    148     -20.5988      1.00000
    149     -20.3821      1.00000
    150     -20.2935      1.00000
    151     -19.9803      1.00000
    152     -19.9731      1.00000
    153     -19.9351      1.00000
    154     -19.8417      1.00000
    155     -19.6085      1.00000
    156     -19.3006      1.00000
    157     -19.2500      1.00000
    158     -19.0652      1.00000
    159     -19.0100      1.00000
    160     -18.9287      1.00000
    161     -18.8334      1.00000
    162     -18.8115      1.00000
    163     -18.6224      1.00000
    164     -18.4748      1.00000
    165     -14.5271      1.00000
    166     -14.4665      1.00000
    167     -13.8695      1.00000
    168     -13.4895      1.00000
    169     -13.0856      1.00000
    170     -12.9025      1.00000
    171     -12.5536      1.00000
    172     -12.4117      1.00000
    173     -12.3320      1.00000
    174     -12.0380      1.00000
    175     -11.9295      1.00000
    176     -11.7093      1.00000
    177     -11.5305      1.00000
    178     -11.2842      1.00000
    179     -11.0453      1.00000
    180     -10.8933      1.00000
    181     -10.8448      1.00000
    182     -10.7499      1.00000
    183     -10.6185      1.00000
    184     -10.4808      1.00000
    185     -10.3894      1.00000
    186     -10.2738      1.00000
    187     -10.1552      1.00000
    188     -10.0464      1.00000
    189     -10.0120      1.00000
    190      -9.9373      1.00000
    191      -9.8882      1.00000
    192      -9.8133      1.00000
    193      -9.7017      1.00000
    194      -9.6187      1.00000
    195      -9.4729      1.00000
    196      -9.3873      1.00000
    197      -9.3528      1.00000
    198      -9.2302      1.00000
    199      -9.1526      1.00000
    200      -9.0935      1.00000
    201      -9.0069      1.00000
    202      -8.9625      1.00000
    203      -8.9435      1.00000
    204      -8.8687      1.00000
    205      -8.8391      1.00000
    206      -8.7739      1.00000
    207      -8.7059      1.00000
    208      -8.6834      1.00000
    209      -8.6568      1.00000
    210      -8.5483      1.00000
    211      -8.5146      1.00000
    212      -8.4730      1.00000
    213      -8.3405      1.00000
    214      -8.3121      1.00000
    215      -8.2683      1.00000
    216      -8.0905      1.00000
    217      -8.0275      1.00000
    218      -7.9834      1.00000
    219      -7.8879      1.00000
    220      -7.8549      1.00000
    221      -7.7944      1.00000
    222      -7.7608      1.00000
    223      -7.6719      1.00000
    224      -7.6321      1.00000
    225      -7.6007      1.00000
    226      -7.5758      1.00000
    227      -7.5521      1.00000
    228      -7.4257      1.00000
    229      -7.3853      1.00000
    230      -7.3502      1.00000
    231      -7.3119      1.00000
    232      -7.2028      1.00000
    233      -7.0886      1.00000
    234      -7.0079      1.00000
    235      -6.9831      1.00000
    236      -6.9686      1.00000
    237      -6.9230      1.00000
    238      -6.9009      1.00000
    239      -6.8335      1.00000
    240      -6.7961      1.00000
    241      -6.7423      1.00000
    242      -6.7011      1.00000
    243      -6.6271      1.00000
    244      -6.5796      1.00000
    245      -6.5387      1.00000
    246      -6.5008      1.00000
    247      -6.4564      1.00000
    248      -6.4428      1.00000
    249      -6.3691      1.00000
    250      -6.2864      1.00000
    251      -6.2755      1.00000
    252      -6.2296      1.00000
    253      -6.2231      1.00000
    254      -6.1863      1.00000
    255      -6.1613      1.00000
    256      -6.1366      1.00000
    257      -6.0784      1.00000
    258      -6.0674      1.00000
    259      -6.0349      1.00000
    260      -5.9759      1.00000
    261      -5.9617      1.00000
    262      -5.9481      1.00000
    263      -5.9261      1.00000
    264      -5.8828      1.00000
    265      -5.8403      1.00000
    266      -5.8251      1.00000
    267      -5.7634      1.00000
    268      -5.7458      1.00000
    269      -5.7344      1.00000
    270      -5.6916      1.00000
    271      -5.6326      1.00000
    272      -5.6198      1.00000
    273      -5.5879      1.00000
    274      -5.5693      1.00000
    275      -5.5648      1.00000
    276      -5.5237      1.00000
    277      -5.5029      1.00000
    278      -5.4842      1.00000
    279      -5.4817      1.00000
    280      -5.4672      1.00000
    281      -5.4123      1.00000
    282      -5.3988      1.00000
    283      -5.3876      1.00000
    284      -5.3660      1.00000
    285      -5.3460      1.00000
    286      -5.3266      1.00000
    287      -5.2793      1.00000
    288      -5.2680      1.00000
    289      -5.2415      1.00000
    290      -5.2225      1.00000
    291      -5.1689      1.00000
    292      -5.1510      1.00000
    293      -5.1183      1.00000
    294      -5.1018      1.00000
    295      -5.0765      1.00000
    296      -5.0291      1.00000
    297      -5.0091      1.00000
    298      -4.9590      1.00000
    299      -4.9055      1.00000
    300      -4.8947      1.00000
    301      -4.8806      1.00000
    302      -4.8387      1.00000
    303      -4.8255      1.00000
    304      -4.7556      1.00000
    305      -4.7056      1.00000
    306      -4.6686      1.00000
    307      -4.6140      1.00000
    308      -4.5342      1.00000
    309      -4.5046      1.00000
    310      -4.4768      1.00000
    311      -4.4380      1.00000
    312      -4.4139      1.00000
    313      -4.3861      1.00000
    314      -4.3493      1.00000
    315      -4.2860      1.00000
    316      -4.2545      1.00000
    317      -4.2351      1.00000
    318      -4.1920      1.00000
    319      -4.1615      1.00000
    320      -4.1467      1.00000
    321      -4.1072      1.00000
    322      -4.0806      1.00000
    323      -4.0522      1.00000
    324      -4.0356      1.00000
    325      -4.0060      1.00000
    326      -3.9865      1.00000
    327      -3.9552      1.00000
    328      -3.9281      1.00000
    329      -3.9140      1.00000
    330      -3.8776      1.00000
    331      -3.8512      1.00000
    332      -3.8406      1.00000
    333      -3.8247      1.00000
    334      -3.7800      1.00000
    335      -3.7215      1.00000
    336      -3.6930      1.00000
    337      -3.6857      1.00000
    338      -3.6566      1.00000
    339      -3.6291      1.00000
    340      -3.6223      1.00000
    341      -3.5895      1.00000
    342      -3.5495      1.00000
    343      -3.4936      1.00000
    344      -3.4848      1.00000
    345      -3.4186      1.00000
    346      -3.3451      1.00000
    347      -3.3013      1.00000
    348      -3.2450      1.00000
    349      -3.2236      1.00000
    350      -3.1680      1.00000
    351      -3.1409      1.00000
    352      -3.0822      1.00000
    353      -3.0425      1.00000
    354      -3.0087      1.00000
    355      -2.9680      1.00000
    356      -2.9045      1.00000
    357      -2.8937      1.00000
    358      -2.8606      1.00000
    359      -2.7923      1.00000
    360      -2.7827      1.00000
    361      -2.6944      1.00000
    362      -2.6835      1.00000
    363      -2.5692      1.00000
    364      -2.5188      1.00000
    365      -2.5010      1.00000
    366      -2.4645      1.00000
    367      -2.3918      1.00000
    368      -2.3577      1.00000
    369      -2.3350      1.00000
    370      -2.2637      1.00000
    371      -2.1591      1.00000
    372      -2.0665      1.00000
    373      -2.0209      1.00000
    374      -1.8759      1.00000
    375      -1.8754      1.00000
    376      -1.8108      1.00000
    377      -1.7379      1.00000
    378      -1.7273      1.00000
    379      -1.6652      1.00000
    380      -1.5887      1.00000
    381      -1.5046      1.00000
    382      -1.4697      1.00000
    383      -1.3387      1.00000
    384      -1.1173      1.00000
    385      -1.1137      1.00000
    386       0.5304      0.00000
    387       2.1937      0.00000
    388       3.6983      0.00000
    389       4.0069      0.00000
    390       4.2734      0.00000
    391       4.5249      0.00000
    392       4.6323      0.00000
    393       4.7956      0.00000
    394       4.9385      0.00000
    395       4.9996      0.00000
    396       5.0960      0.00000
    397       5.1466      0.00000
    398       5.2231      0.00000
    399       5.2865      0.00000
    400       5.3304      0.00000
    401       5.4431      0.00000
    402       5.5518      0.00000
    403       5.6150      0.00000
    404       5.6730      0.00000
    405       5.7088      0.00000
    406       5.8029      0.00000
    407       5.8529      0.00000
    408       5.8779      0.00000
    409       5.9224      0.00000
    410       5.9879      0.00000
    411       6.0491      0.00000
    412       6.1007      0.00000
    413       6.1184      0.00000
    414       6.1614      0.00000
    415       6.1857      0.00000
    416       6.1953      0.00000
    417       6.3066      0.00000
    418       6.3692      0.00000
    419       6.4029      0.00000
    420       6.4307      0.00000
    421       6.4503      0.00000
    422       6.4961      0.00000
    423       6.5099      0.00000
    424       6.5953      0.00000
    425       6.6349      0.00000
    426       6.6794      0.00000
    427       6.7443      0.00000
    428       6.7835      0.00000
    429       6.8724      0.00000
    430       6.9048      0.00000
    431       6.9284      0.00000
    432       6.9524      0.00000
    433       6.9785      0.00000
    434       7.0372      0.00000
    435       7.0965      0.00000
    436       7.1371      0.00000
    437       7.1587      0.00000
    438       7.1795      0.00000
    439       7.1807      0.00000
    440       7.2549      0.00000
    441       7.3281      0.00000
    442       7.3397      0.00000
    443       7.3504      0.00000
    444       7.3895      0.00000
    445       7.3991      0.00000
    446       7.4340      0.00000
    447       7.4483      0.00000
    448       7.5052      0.00000
    449       7.5428      0.00000
    450       7.5528      0.00000
    451       7.5897      0.00000
    452       7.6203      0.00000
    453       7.6407      0.00000
    454       7.6668      0.00000
    455       7.7006      0.00000
    456       7.7350      0.00000
    457       7.7863      0.00000
    458       7.8039      0.00000
    459       7.8232      0.00000
    460       7.8461      0.00000
    461       7.8773      0.00000
    462       7.8827      0.00000
    463       7.9432      0.00000
    464       7.9714      0.00000
    465       8.0034      0.00000
    466       8.0279      0.00000
    467       8.0519      0.00000
    468       8.1131      0.00000
    469       8.1277      0.00000
    470       8.1661      0.00000
    471       8.1870      0.00000
    472       8.1916      0.00000
    473       8.2412      0.00000
    474       8.2623      0.00000
    475       8.2777      0.00000
    476       8.3585      0.00000
    477       8.3618      0.00000
    478       8.4256      0.00000
    479       8.4372      0.00000
    480       8.4871      0.00000
    481       8.4989      0.00000
    482       8.5333      0.00000
    483       8.5700      0.00000
    484       8.5918      0.00000
    485       8.6567      0.00000
    486       8.6676      0.00000
    487       8.6845      0.00000
    488       8.7006      0.00000
    489       8.7134      0.00000
    490       8.7609      0.00000
    491       8.7640      0.00000
    492       8.8221      0.00000
    493       8.8308      0.00000
    494       8.9362      0.00000
    495       8.9564      0.00000
    496       8.9669      0.00000
    497       9.0084      0.00000
    498       9.0322      0.00000
    499       9.1072      0.00000
    500       9.1244      0.00000
    501       9.1494      0.00000
    502       9.1673      0.00000
    503       9.1754      0.00000
    504       9.2450      0.00000
    505       9.2585      0.00000
    506       9.3134      0.00000
    507       9.3504      0.00000
    508       9.3681      0.00000
    509       9.4171      0.00000
    510       9.4463      0.00000
    511       9.5157      0.00000
    512       9.5500      0.00000
    513       9.5512      0.00000
    514       9.5923      0.00000
    515       9.6045      0.00000
    516       9.6248      0.00000
    517       9.7268      0.00000
    518       9.7364      0.00000
    519       9.7553      0.00000
    520       9.7648      0.00000
 Fermi energy:        -0.8077545103

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0935      1.00000
      2    -140.7276      1.00000
      3    -140.4250      1.00000
      4    -138.0480      1.00000
      5    -137.8135      1.00000
      6    -136.6105      1.00000
      7    -136.5671      1.00000
      8    -136.3176      1.00000
      9    -115.4490      1.00000
     10    -107.2966      1.00000
     11    -106.3896      1.00000
     12    -106.3793      1.00000
     13    -106.3575      1.00000
     14    -106.3288      1.00000
     15    -106.3257      1.00000
     16    -106.2457      1.00000
     17    -106.2364      1.00000
     18    -106.0018      1.00000
     19    -105.6897      1.00000
     20    -105.0293      1.00000
     21    -104.7887      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.095  16.312 -16.513   0.057  -0.055  -0.145   0.049  -0.048
 16.312   3.741  -6.541  -0.006   0.006   0.018  -0.004   0.005
-16.513  -6.541  15.576   0.015  -0.017  -0.039   0.010  -0.009
  0.057  -0.006   0.015 -74.319   0.009  -0.070 -64.790   0.011
 -0.055   0.006  -0.017   0.009 -74.154   0.008   0.011 -64.638
 -0.145   0.018  -0.039  -0.070   0.008 -74.184  -0.063   0.003
  0.049  -0.004   0.010 -64.790   0.011  -0.063 -56.535   0.012
 -0.048   0.005  -0.009   0.011 -64.638   0.003   0.012 -56.396
 -0.127   0.016  -0.020  -0.063   0.003 -64.670  -0.056   0.001
  0.019  -0.013   0.013   8.083  -0.021  -0.005   4.610  -0.026
 -0.024   0.012   0.002  -0.021   8.061   0.032  -0.026   4.561
 -0.073   0.024   0.009  -0.005   0.032   8.099   0.003   0.036
 -0.077  -0.003  -0.001  -0.099   0.008   0.039  -0.085   0.008
  0.013   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.032
  0.064   0.014   0.001  -0.023  -0.032   0.058  -0.020  -0.026
  0.006  -0.017   0.001   0.008  -0.113  -0.050   0.008  -0.099
  0.074   0.001   0.003  -0.038  -0.006  -0.114  -0.033  -0.007
  0.043  -0.004   0.040   0.079   0.001  -0.027   0.069  -0.001
  0.019  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.009   0.001  -0.086   0.014   0.034  -0.044   0.012   0.028
 -0.039   0.003   0.061   0.001   0.075   0.020  -0.001   0.069
 -0.040   0.003  -0.047   0.023  -0.003   0.073   0.020  -0.001
 -0.009   0.022  -0.018  -0.055  -0.008   0.015  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.030  -0.006  -0.032   0.029  -0.003  -0.029
  0.064   0.030  -0.023  -0.008  -0.039   0.002  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.009  -0.034  -0.004   0.011
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.017   0.010  -0.005  -0.014
 -0.001  -0.000   0.002   0.021   0.014   0.001   0.016   0.010
  0.010   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.009   0.001  -0.015   0.018   0.001  -0.012
 -0.008  -0.001   0.021  -0.006   0.015  -0.007  -0.004   0.012
 -0.007  -0.001   0.018   0.014   0.000   0.014   0.011   0.000
  0.003   0.003  -0.000  -0.041  -0.003   0.047  -0.039  -0.003
 -0.013  -0.009  -0.002   0.006   0.043  -0.015   0.010   0.042
  0.002   0.001   0.001  -0.049  -0.020  -0.008  -0.050  -0.024
 -0.016  -0.012  -0.005   0.007  -0.051  -0.002   0.008  -0.053
  0.006   0.004   0.003  -0.008   0.016  -0.033  -0.007   0.021
  0.013   0.011   0.005   0.009  -0.037   0.008   0.011  -0.036
  0.012   0.010   0.004  -0.043   0.001  -0.041  -0.041   0.000
 pseudopotential strength for first ion, spin component:           2
-80.095  16.314 -16.515   0.056  -0.055  -0.145   0.049  -0.048
 16.314   3.741  -6.541  -0.005   0.006   0.019  -0.004   0.005
-16.515  -6.541  15.578   0.015  -0.017  -0.039   0.010  -0.009
  0.056  -0.005   0.015 -74.324   0.008  -0.070 -64.795   0.010
 -0.055   0.006  -0.017   0.008 -74.160   0.010   0.010 -64.643
 -0.145   0.019  -0.039  -0.070   0.010 -74.189  -0.063   0.005
  0.049  -0.004   0.010 -64.795   0.010  -0.063 -56.539   0.011
 -0.048   0.005  -0.009   0.010 -64.643   0.005   0.011 -56.400
 -0.128   0.016  -0.020  -0.063   0.005 -64.674  -0.056   0.002
  0.019  -0.014   0.013   8.078  -0.021  -0.005   4.606  -0.026
 -0.024   0.012   0.003  -0.021   8.058   0.032  -0.026   4.559
 -0.074   0.024   0.009  -0.005   0.032   8.095   0.002   0.036
 -0.077  -0.002  -0.002  -0.099   0.008   0.038  -0.085   0.008
  0.011   0.012  -0.000  -0.037   0.037   0.008  -0.032   0.032
  0.064   0.014   0.002  -0.022  -0.032   0.058  -0.020  -0.026
  0.008  -0.017   0.001   0.008  -0.113  -0.051   0.008  -0.099
  0.074   0.001   0.004  -0.037  -0.007  -0.114  -0.033  -0.007
  0.044  -0.004   0.040   0.080   0.001  -0.027   0.070  -0.000
  0.020  -0.002  -0.058   0.026  -0.025   0.001   0.023  -0.022
 -0.010   0.001  -0.085   0.014   0.034  -0.044   0.012   0.028
 -0.040   0.003   0.060   0.001   0.075   0.021  -0.000   0.068
 -0.041   0.003  -0.047   0.022  -0.003   0.073   0.020  -0.001
 -0.010   0.022  -0.018  -0.056  -0.008   0.014  -0.046  -0.009
 -0.043  -0.026   0.016  -0.016   0.013  -0.008  -0.012   0.009
 -0.037  -0.041   0.029  -0.005  -0.032   0.029  -0.002  -0.029
  0.064   0.030  -0.022  -0.008  -0.039   0.001  -0.009  -0.027
  0.011  -0.021   0.014  -0.008   0.008  -0.034  -0.003   0.010
 -0.001  -0.000   0.004   0.014   0.001  -0.016   0.011   0.001
  0.007   0.001  -0.017  -0.007  -0.016   0.009  -0.005  -0.013
 -0.001  -0.000   0.002   0.021   0.014   0.002   0.017   0.010
  0.009   0.001  -0.025  -0.005   0.023   0.003  -0.003   0.018
 -0.004  -0.000   0.010   0.002  -0.014   0.017   0.001  -0.011
 -0.008  -0.001   0.020  -0.007   0.014  -0.007  -0.005   0.011
 -0.007  -0.001   0.018   0.014   0.000   0.015   0.012   0.000
  0.003   0.003  -0.000  -0.041  -0.001   0.046  -0.039  -0.001
 -0.013  -0.009  -0.002   0.006   0.040  -0.013   0.009   0.040
  0.001   0.001   0.000  -0.050  -0.018  -0.010  -0.051  -0.022
 -0.016  -0.012  -0.005   0.007  -0.050  -0.003   0.009  -0.052
  0.006   0.004   0.003  -0.010   0.012  -0.031  -0.008   0.018
  0.013   0.010   0.005   0.010  -0.035   0.007   0.012  -0.035
  0.012   0.010   0.004  -0.044   0.000  -0.041  -0.042   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.007   0.004   0.000  -0.000  -0.002  -0.000   0.001   0.002  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000
  0.007   0.574   0.002   0.001   0.052   0.186  -0.001  -0.056  -0.200   0.000   0.001   0.005   0.132  -0.138  -0.226   0.160
  0.004   0.002   0.000  -0.001   0.001   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001   2.318   0.162  -0.137  -0.370  -0.173   0.145   0.009   0.004  -0.003   0.046  -0.027  -0.074   0.094
 -0.000   0.052   0.001   0.162   3.007  -0.081  -0.173  -1.107   0.085   0.004   0.026  -0.001   0.031   0.059   0.080  -0.160
 -0.002   0.186   0.001  -0.137  -0.081   2.762   0.145   0.085  -0.846  -0.003  -0.001   0.021   0.016   0.104   0.082  -0.207
 -0.000  -0.001   0.000  -0.370  -0.173   0.145   0.433   0.185  -0.152  -0.011  -0.004   0.004  -0.049   0.030   0.080  -0.103
  0.001  -0.056  -0.001  -0.173  -1.107   0.085   0.185   1.219  -0.089  -0.004  -0.030   0.001  -0.034  -0.064  -0.087   0.175
  0.002  -0.200  -0.001   0.145   0.085  -0.846  -0.152  -0.089   0.942   0.004   0.001  -0.024  -0.017  -0.113  -0.089   0.226
 -0.000   0.000  -0.000   0.009   0.004  -0.003  -0.011  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.001  -0.002   0.003
  0.000   0.001   0.000   0.004   0.026  -0.001  -0.004  -0.030   0.001   0.000   0.001  -0.000   0.001   0.002   0.003  -0.005
  0.000   0.005   0.000  -0.003  -0.001   0.021   0.004   0.001  -0.024  -0.000  -0.000   0.001   0.000   0.004   0.003  -0.007
  0.001   0.132  -0.000   0.046   0.031   0.016  -0.049  -0.034  -0.017   0.002   0.001   0.000   2.001   0.003   0.019  -0.013
 -0.000  -0.138   0.000  -0.027   0.059   0.104   0.030  -0.064  -0.113  -0.001   0.002   0.004   0.003   1.998  -0.019   0.011
 -0.001  -0.226   0.000  -0.074   0.080   0.082   0.080  -0.087  -0.089  -0.002   0.003   0.003   0.019  -0.019   1.988   0.025
  0.000   0.160  -0.000   0.094  -0.160  -0.207  -0.103   0.175   0.226   0.003  -0.005  -0.007  -0.013   0.011   0.025   1.996
 -0.000  -0.116   0.000  -0.070  -0.050  -0.134   0.076   0.055   0.146  -0.002  -0.002  -0.004   0.004  -0.007  -0.015   0.012
  0.000  -0.013  -0.000   0.002  -0.006  -0.005  -0.003   0.006   0.005   0.000  -0.000  -0.000  -0.004   0.001  -0.003   0.001
 -0.000   0.023   0.000   0.011  -0.010  -0.015  -0.012   0.011   0.016   0.000  -0.000  -0.000   0.001  -0.005   0.001   0.007
 -0.000   0.031   0.000   0.009  -0.018  -0.012  -0.010   0.019   0.014   0.000  -0.000  -0.000  -0.003   0.001  -0.008   0.003
  0.000  -0.022  -0.000  -0.014   0.047   0.053   0.015  -0.051  -0.058  -0.000   0.001   0.002   0.001   0.007   0.003  -0.017
  0.000   0.018   0.000   0.008   0.016   0.038  -0.008  -0.017  -0.041   0.000   0.000   0.001   0.002   0.001   0.003  -0.006
  0.000  -0.002  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.003   0.000   0.002  -0.002  -0.002  -0.002   0.002   0.002   0.000  -0.000  -0.000   0.000  -0.003   0.000   0.001
 -0.000   0.005   0.000   0.001  -0.002  -0.002  -0.001   0.003   0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000
  0.000  -0.003  -0.000  -0.002   0.007   0.007   0.002  -0.007  -0.008  -0.000   0.000   0.000   0.000   0.001   0.000  -0.004
 -0.000   0.003   0.000   0.001   0.002   0.006  -0.001  -0.002  -0.006   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.010   0.004   0.001  -0.008  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.002
 -0.002   0.002   0.000   0.009   0.022  -0.010  -0.007  -0.020   0.008   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.003
  0.000   0.001  -0.000  -0.012  -0.023   0.012   0.009   0.021  -0.012  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.001
 -0.002   0.008   0.000  -0.000  -0.010   0.011   0.001   0.007  -0.013  -0.000  -0.000   0.000   0.003   0.003  -0.003  -0.002
  0.001  -0.005  -0.000   0.011   0.034  -0.026  -0.011  -0.032   0.024   0.000   0.001  -0.001   0.001  -0.002   0.001   0.001
  0.002  -0.006  -0.000   0.004  -0.022  -0.006  -0.002   0.022   0.009   0.000  -0.001  -0.000   0.001   0.000  -0.003   0.006
  0.002  -0.004  -0.000   0.002  -0.006  -0.010  -0.003   0.006   0.009   0.000  -0.000  -0.000   0.002   0.001  -0.004   0.003
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   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  -0.000  -0.002   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.001   0.000   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.001   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001  -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.001   0.001   0.001  -0.001
 -0.000  -0.001   0.000   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.001  -0.002
  0.000  -0.000   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001
  0.000   0.001  -0.000  -0.001  -0.001  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.002   0.003
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
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 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0083: real time      0.0083
    FORNL :  cpu time      0.2998: real time      0.3005
    STRESS:  cpu time      2.6175: real time      2.6237
    FORCOR:  cpu time      0.4057: real time      0.4066
    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  1008.88543  1008.88543  1008.88543
  Ewald    1572.89399 -3458.09717 -3120.77533  -543.45961  1516.13956 -2642.62157
  Hartree 24369.91085 20138.27777 20186.72620  -534.41144  1345.64606 -2481.17110
  E(xc)   -4578.75323 -4578.41122 -4577.71037    -0.45156     0.17997    -0.29033
  Local  -41334.21872-32088.77097-32451.68894  1075.73284 -2856.39019  5119.64360
  n-local   448.85814   432.08365   421.37627     7.49517    -4.83583     3.88647
  augment  3750.36071  3750.74737  3750.49579    -1.10336    -0.78665     0.54119
  Kinetic 14762.08345 14795.35498 14782.65148    -3.82165     0.09003     0.02839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02061     0.06984    -0.03948    -0.01961     0.04295     0.01666
  in kB       0.01456     0.04932    -0.02788    -0.01385     0.03033     0.01176
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2268.88
      direct lattice vectors                 reciprocal lattice vectors
    13.833792878  0.112958782  0.124072368     0.071945100  0.042134515 -0.000266532
    -6.811167916 11.629133420 -0.158551602    -0.000705958  0.085588235  0.000790968
     0.127372736 -0.128686500 14.038454865    -0.000643827  0.000594255  0.071244199

  length of vectors
    13.834810408 13.477903810 14.039622467     0.083375570  0.085594802  0.071249587


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.730E+03 0.435E+03 -.514E+03   0.725E+03 -.435E+03 0.513E+03   0.558E+01 0.297E+00 0.385E+00
   -.334E+02 0.228E+03 0.224E+03   0.293E+02 -.228E+03 -.223E+03   0.417E+01 0.118E+00 -.128E+01
   -.499E+02 -.280E+03 -.156E+03   0.497E+02 0.291E+03 0.158E+03   0.124E+00 -.107E+02 -.195E+01
   -.646E+03 -.825E+03 0.222E+03   0.648E+03 0.836E+03 -.223E+03   -.150E+01 -.111E+02 0.107E+01
   0.199E+03 0.345E+03 0.232E+02   -.200E+03 -.349E+03 -.269E+02   0.897E+00 0.389E+01 0.372E+01
   -.318E+02 -.321E+03 -.246E+03   0.288E+02 0.320E+03 0.247E+03   0.294E+01 0.870E+00 -.120E+01
   -.296E+03 -.142E+03 0.240E+03   0.298E+03 0.144E+03 -.241E+03   -.229E+01 -.202E+01 0.149E+01
   0.337E+01 0.359E+03 0.332E+03   -.136E+02 -.352E+03 -.322E+03   0.103E+02 -.727E+01 -.969E+01
   -.173E+00 0.294E+03 0.194E+03   0.211E+01 -.293E+03 -.192E+03   -.192E+01 -.150E+01 -.159E+01
   -.143E+03 -.182E+03 0.164E+03   0.143E+03 0.175E+03 -.166E+03   -.152E+00 0.666E+01 0.200E+01
   0.484E+02 0.281E+03 0.376E+02   -.356E+02 -.282E+03 -.403E+02   -.128E+02 0.158E+00 0.270E+01
   -.234E+03 -.426E+02 -.211E+03   0.241E+03 0.361E+02 0.209E+03   -.685E+01 0.652E+01 0.194E+01
   0.327E+02 -.274E+03 -.149E+03   -.373E+02 0.270E+03 0.149E+03   0.460E+01 0.386E+01 -.661E-01
   0.239E+03 -.474E+02 0.262E+03   -.239E+03 0.517E+02 -.254E+03   0.547E-01 -.437E+01 -.843E+01
   -.280E+03 -.137E+03 0.186E+03   0.278E+03 0.138E+03 -.193E+03   0.145E+01 -.586E+00 0.699E+01
   -.773E+01 0.260E+03 0.273E+03   0.108E+02 -.266E+03 -.276E+03   -.305E+01 0.547E+01 0.255E+01
   -.451E+02 0.139E+03 -.358E+03   0.419E+02 -.145E+03 0.362E+03   0.315E+01 0.633E+01 -.395E+01
   -.213E+03 0.142E+03 -.211E+03   0.214E+03 -.146E+03 0.205E+03   -.703E+00 0.395E+01 0.582E+01
   0.279E+03 -.690E+02 0.296E+03   -.277E+03 0.731E+02 -.283E+03   -.184E+01 -.407E+01 -.126E+02
   0.307E+03 -.127E+03 0.190E+03   -.298E+03 0.124E+03 -.199E+03   -.958E+01 0.308E+01 0.863E+01
   0.121E+01 -.299E+03 -.314E+03   -.138E+02 0.303E+03 0.315E+03   0.126E+02 -.325E+01 -.851E+00
   0.173E+03 0.172E+03 -.202E+03   -.174E+03 -.164E+03 0.205E+03   0.146E+01 -.778E+01 -.378E+01
   0.877E+01 -.298E+03 -.297E+03   -.629E+01 0.295E+03 0.284E+03   -.248E+01 0.305E+01 0.124E+02
   0.122E+03 0.591E+02 -.118E+03   -.124E+03 -.577E+02 0.123E+03   0.233E+01 -.150E+01 -.540E+01
   0.974E+02 0.936E+02 -.845E+02   -.939E+02 -.980E+02 0.815E+02   -.359E+01 0.466E+01 0.323E+01
   -.939E+02 -.125E+03 0.147E+02   0.100E+03 0.127E+03 -.193E+02   -.655E+01 -.180E+01 0.479E+01
   0.765E+02 -.129E+03 0.106E+03   -.798E+02 0.132E+03 -.102E+03   0.343E+01 -.260E+01 -.443E+01
   0.956E+02 -.721E+02 0.117E+03   -.965E+02 0.722E+02 -.124E+03   0.907E+00 -.674E-01 0.672E+01
   -.209E+02 0.110E+02 -.199E+03   0.203E+02 -.885E+01 0.205E+03   0.529E+00 -.227E+01 -.632E+01
   -.762E+02 0.124E+03 -.113E+03   0.731E+02 -.123E+03 0.108E+03   0.324E+01 -.112E+01 0.492E+01
   -.807E+02 0.866E+02 -.979E+02   0.800E+02 -.875E+02 0.966E+02   0.830E+00 0.959E+00 0.137E+01
   0.161E+03 0.151E+03 0.169E+03   -.158E+03 -.142E+03 -.166E+03   -.324E+01 -.974E+01 -.382E+01
   -.422E+02 -.593E+02 0.945E+02   0.397E+02 0.629E+02 -.938E+02   0.266E+01 -.384E+01 -.720E+00
   -.113E+03 -.467E+02 0.525E+02   0.114E+03 0.437E+02 -.520E+02   -.109E+01 0.319E+01 -.485E+00
   0.137E+03 -.828E+01 -.992E+02   -.131E+03 0.352E+01 0.980E+02   -.679E+01 0.497E+01 0.124E+01
   0.638E+02 -.960E+02 0.748E+02   -.625E+02 0.953E+02 -.808E+02   -.141E+01 0.711E+00 0.629E+01
   0.874E+02 0.955E+02 -.517E+02   -.855E+02 -.908E+02 0.537E+02   -.203E+01 -.497E+01 -.208E+01
   -.138E+03 0.215E+03 -.134E+03   0.177E+03 -.213E+03 0.135E+03   -.394E+02 -.203E+01 -.182E+01
   -.204E+03 0.205E+03 -.106E+03   0.222E+03 -.222E+03 0.102E+03   -.180E+02 0.171E+02 0.401E+01
   0.860E+02 -.162E+03 -.353E+03   -.671E+02 0.179E+03 0.375E+03   -.189E+02 -.170E+02 -.222E+02
   -.682E+02 -.253E+03 0.362E+03   0.822E+02 0.257E+03 -.390E+03   -.140E+02 -.424E+01 0.283E+02
   0.294E+03 -.267E+03 0.351E+03   -.285E+03 0.315E+03 -.359E+03   -.895E+01 -.485E+02 0.863E+01
   0.453E+02 -.106E+03 -.285E+03   -.217E+02 0.122E+03 0.305E+03   -.236E+02 -.156E+02 -.199E+02
   -.645E+02 -.130E+03 0.228E+03   0.843E+02 0.110E+03 -.245E+03   -.198E+02 0.201E+02 0.178E+02
   0.598E+02 -.200E+03 -.207E+03   -.299E+02 0.222E+03 0.213E+03   -.299E+02 -.218E+02 -.605E+01
   0.237E+03 -.235E+03 0.185E+03   -.256E+03 0.252E+03 -.188E+03   0.191E+02 -.176E+02 0.303E+01
   0.143E+03 -.161E+03 0.706E+02   -.155E+03 0.182E+03 -.638E+02   0.117E+02 -.202E+02 -.674E+01
   -.269E+03 0.435E+02 -.453E+02   0.268E+03 -.535E+02 0.652E+02   0.611E+00 0.100E+02 -.200E+02
   -.692E+02 -.104E+03 0.322E+03   0.898E+02 0.892E+02 -.344E+03   -.207E+02 0.145E+02 0.221E+02
   0.140E+03 0.972E+02 -.326E+03   -.170E+03 -.858E+02 0.343E+03   0.297E+02 -.114E+02 -.166E+02
   -.352E+02 0.156E+03 0.311E+03   0.122E+02 -.174E+03 -.332E+03   0.231E+02 0.179E+02 0.213E+02
   0.105E+03 0.160E+03 -.396E+03   -.128E+03 -.151E+03 0.425E+03   0.227E+02 -.846E+01 -.287E+02
   -.732E+02 0.475E+02 0.117E+03   0.528E+02 -.522E+02 -.121E+03   0.205E+02 0.467E+01 0.439E+01
   0.892E+02 0.130E+03 -.320E+03   -.106E+03 -.117E+03 0.345E+03   0.165E+02 -.129E+02 -.244E+02
   0.865E+02 0.175E+03 0.456E+03   -.897E+02 -.185E+03 -.481E+03   0.327E+01 0.102E+02 0.248E+02
   -.146E+03 -.892E+02 -.209E+03   0.144E+03 0.883E+02 0.230E+03   0.252E+01 0.918E+00 -.207E+02
   -.246E+02 -.190E+03 -.893E+02   0.178E+02 0.194E+03 0.964E+02   0.679E+01 -.419E+01 -.709E+01
   0.315E+03 0.106E+03 0.148E+03   -.333E+03 -.135E+03 -.154E+03   0.187E+02 0.295E+02 0.595E+01
   -.922E+01 0.481E+03 -.541E+02   0.222E+02 -.510E+03 0.694E+02   -.130E+02 0.286E+02 -.153E+02
   -.190E+03 -.236E+03 0.272E+03   0.175E+03 0.246E+03 -.276E+03   0.149E+02 -.101E+02 0.415E+01
   0.332E+03 0.516E+02 0.968E+02   -.355E+03 -.759E+02 -.922E+02   0.238E+02 0.243E+02 -.467E+01
   -.465E+02 0.339E+03 -.192E+03   0.676E+02 -.360E+03 0.217E+03   -.211E+02 0.214E+02 -.248E+02
   0.357E+03 -.165E+03 -.115E+03   -.380E+03 0.154E+03 0.143E+03   0.226E+02 0.107E+02 -.275E+02
   -.108E+03 0.396E+03 -.154E+02   0.133E+03 -.415E+03 0.277E+02   -.251E+02 0.190E+02 -.124E+02
   0.755E+02 -.410E+03 0.410E+02   -.997E+02 0.426E+03 -.601E+02   0.244E+02 -.153E+02 0.192E+02
   -.356E+03 0.607E+02 -.141E+03   0.382E+03 -.445E+02 0.134E+03   -.265E+02 -.163E+02 0.714E+01
   0.228E+03 -.318E+03 -.788E+02   -.265E+03 0.328E+03 0.800E+02   0.370E+02 -.107E+02 -.124E+01
   0.907E+02 -.363E+03 -.125E+01   -.118E+03 0.380E+03 -.131E+02   0.275E+02 -.163E+02 0.144E+02
   -.351E+03 -.301E+03 -.225E+03   0.365E+03 0.319E+03 0.240E+03   -.147E+02 -.186E+02 -.157E+02
   -.309E+03 -.212E+02 -.760E+02   0.335E+03 0.438E+02 0.701E+02   -.254E+02 -.226E+02 0.592E+01
   0.416E+03 0.368E+03 0.106E+03   -.428E+03 -.396E+03 -.119E+03   0.120E+02 0.282E+02 0.127E+02
   0.683E+02 0.221E+03 0.109E+03   -.682E+02 -.227E+03 -.118E+03   -.791E-01 0.679E+01 0.897E+01
   0.528E+02 0.190E+03 0.166E+03   -.747E+02 -.180E+03 -.164E+03   0.220E+02 -.960E+01 -.199E+01
   -.100E+03 -.255E+03 -.234E+03   0.110E+03 0.263E+03 0.242E+03   -.987E+01 -.870E+01 -.798E+01
   -.634E+02 -.295E+03 -.459E+03   0.641E+02 0.308E+03 0.483E+03   -.686E+00 -.130E+02 -.234E+02
   0.195E+03 0.173E+03 -.349E+03   -.223E+03 -.159E+03 0.373E+03   0.286E+02 -.140E+02 -.245E+02
   -.101E+03 0.217E+03 0.407E+03   0.919E+02 -.230E+03 -.438E+03   0.950E+01 0.127E+02 0.315E+02
   0.135E+03 -.733E+02 0.393E+03   -.142E+03 0.465E+02 -.418E+03   0.727E+01 0.269E+02 0.260E+02
   0.205E+02 0.315E+03 -.333E+03   -.273E+02 -.316E+03 0.363E+03   0.676E+01 0.112E+01 -.298E+02
   0.391E+02 0.363E+03 0.299E+03   -.397E+02 -.380E+03 -.315E+03   0.618E+00 0.173E+02 0.162E+02
   0.183E+03 0.991E+02 -.275E+03   -.201E+03 -.109E+03 0.308E+03   0.173E+02 0.999E+01 -.323E+02
   -.139E+03 -.110E+03 0.323E+03   0.156E+03 0.900E+02 -.349E+03   -.173E+02 0.200E+02 0.258E+02
   -.352E+03 -.891E+02 0.447E+03   0.370E+03 0.892E+02 -.471E+03   -.183E+02 -.133E+00 0.239E+02
   -.724E+02 -.127E+03 -.332E+03   0.979E+02 0.127E+03 0.361E+03   -.256E+02 -.395E+00 -.289E+02
   0.899E+02 0.255E+03 0.469E+03   -.974E+02 -.266E+03 -.494E+03   0.752E+01 0.103E+02 0.244E+02
   0.166E+03 -.627E+02 0.302E+03   -.158E+03 0.855E+02 -.318E+03   -.826E+01 -.229E+02 0.157E+02
   -.289E+02 -.170E+02 -.379E+03   0.218E+02 -.319E+01 0.371E+03   0.708E+01 0.202E+02 0.778E+01
   0.268E+03 -.834E+02 0.335E+03   -.270E+03 0.111E+03 -.355E+03   0.176E+01 -.279E+02 0.205E+02
   0.766E+02 0.170E+02 0.295E+03   -.592E+02 0.324E+01 -.309E+03   -.175E+02 -.203E+02 0.141E+02
   -.144E+03 -.233E+02 -.320E+03   0.133E+03 0.293E+01 0.341E+03   0.108E+02 0.204E+02 -.208E+02
   -.241E+03 0.995E+02 -.260E+03   0.242E+03 -.128E+03 0.269E+03   -.541E+00 0.283E+02 -.935E+01
   0.336E+03 -.357E+03 0.136E+03   -.356E+03 0.373E+03 -.145E+03   0.208E+02 -.164E+02 0.890E+01
   0.116E+03 -.438E+03 0.568E+02   -.117E+03 0.460E+03 -.605E+02   0.129E+01 -.222E+02 0.372E+01
   0.805E+02 0.137E+03 -.191E+03   -.762E+02 -.134E+03 0.185E+03   -.433E+01 -.288E+01 0.600E+01
   -.286E+03 -.160E+03 -.200E+03   0.305E+03 0.160E+03 0.197E+03   -.195E+02 -.251E+00 0.342E+01
   0.139E+03 0.204E+03 -.558E+02   -.147E+03 -.203E+03 0.294E+02   0.793E+01 -.131E+01 0.264E+02
   0.273E+03 0.205E+03 -.106E+03   -.292E+03 -.220E+03 0.856E+02   0.190E+02 0.148E+02 0.209E+02
   -.292E+03 -.395E+02 -.588E+02   0.306E+03 0.472E+02 0.334E+02   -.138E+02 -.776E+01 0.255E+02
   -.352E+03 -.653E+02 -.144E+02   0.371E+03 0.826E+02 -.115E+02   -.196E+02 -.174E+02 0.260E+02
   0.108E+03 -.198E+03 0.117E+02   -.114E+03 0.200E+03 -.419E+02   0.610E+01 -.187E+01 0.303E+02
   0.307E+03 0.384E+02 0.237E+02   -.322E+03 -.514E+02 0.436E+01   0.153E+02 0.130E+02 -.281E+02
   0.916E+02 0.477E+03 0.458E+02   -.940E+02 -.505E+03 -.248E+02   0.239E+01 0.273E+02 -.211E+02
   0.163E+03 -.839E+01 0.249E+03   -.160E+03 0.112E+02 -.246E+03   -.317E+01 -.283E+01 -.274E+01
   0.289E+03 0.419E+02 0.913E+00   -.316E+03 -.551E+02 -.428E+01   0.266E+02 0.134E+02 0.338E+01
   -.239E+03 0.360E+03 -.847E+02   0.249E+03 -.378E+03 0.923E+02   -.100E+02 0.187E+02 -.756E+01
   -.126E+03 0.533E+03 -.235E+02   0.130E+03 -.560E+03 0.288E+02   -.466E+01 0.277E+02 -.531E+01
   -.976E+02 -.263E+03 0.491E+02   0.105E+03 0.270E+03 -.245E+02   -.690E+01 -.770E+01 -.246E+02
   -.254E+03 -.261E+03 0.780E+02   0.274E+03 0.274E+03 -.569E+02   -.202E+02 -.131E+02 -.211E+02
   0.191E+02 -.621E+02 -.846E+02   -.282E+02 0.539E+02 0.878E+02   0.913E+01 0.822E+01 -.319E+01
 -----------------------------------------------------------------------------------------------
   -.381E+02 -.276E+02 -.141E+02   -.625E-12 0.163E-12 0.682E-12   0.391E+02 0.280E+02 0.142E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71245      5.85315      8.63863         0.004604     -0.000661      0.010185
     -1.44519      5.06105      7.60826         0.015702      0.006988      0.002055
     -1.56896      2.69979      1.38833        -0.008782      0.008967     -0.000174
      4.13688      8.84028      7.99281        -0.000159     -0.009114      0.000455
      3.88817      3.85827      6.20378         0.003813     -0.001942      0.003710
     -1.30503     10.27329     10.75795         0.001059     -0.006487     -0.002317
      8.50930      6.54732      3.14283        -0.006300     -0.008949     -0.000788
      8.45599      1.39381      3.16539         0.004660      0.006090      0.005175
      8.57581      8.87620     12.63924         0.000288     -0.002395     -0.007603
     -3.87123     11.38319     12.44060         0.005277     -0.004157      0.006716
      5.54541      8.61976     12.63353         0.003237     -0.001478      0.002820
      8.52072      9.13649      1.70130        -0.001121     -0.000052      0.003358
      1.63908      2.78736      1.56498        -0.000167      0.003864      0.005342
     -1.32153      2.53477     12.44704         0.000771     -0.001148     -0.010441
     10.01083      4.06942      3.35774        -0.001204     -0.003168     -0.005917
      5.46344      1.38572      2.92896        -0.021501      0.008308      0.009807
      1.64843      4.93231     10.64057        -0.004269     -0.000885      0.004426
      8.57908      1.16494      6.10193        -0.001822      0.003936      0.002931
     -1.34250     10.35616      7.67647        -0.000860     -0.004515     -0.001420
      5.54841      6.61772      3.13157         0.008833      0.000266     -0.001740
      1.65940     10.34788     10.96256        -0.003053      0.003142      0.001763
     -2.78721      7.68711     10.71558        -0.005103     -0.001161     -0.002369
      8.51461      6.33012      6.36178        -0.000640     -0.001796     -0.001779
     -1.35527      5.04549     10.76965         0.007481     -0.002239      0.006248
      5.50981      1.34227      6.17379         0.006405      0.003924      0.003557
      5.48689      6.46611      6.39913         0.010526     -0.016133      0.010619
     -2.97114      7.61763      7.55899        -0.005032      0.000231      0.002203
      3.87658      4.07930      3.03410        -0.003452      0.001356      0.006524
      3.32735      7.69890     10.83165        -0.004557     -0.008555     -0.000309
     10.12754      3.89210      6.43586         0.001542      0.003130     -0.008154
      3.04675      0.10471      1.71758        -0.005805      0.002654     -0.001495
      1.47110      4.85868      7.58589         0.004704      0.011252     -0.003272
      1.71148     10.32991      7.73595         0.001349     -0.000439     -0.003448
      1.93128      2.61981     12.52839        -0.001793      0.003827     -0.002881
      5.34968      9.21552      1.68995        -0.004292     -0.000333     -0.000201
      4.20706     11.44294     12.31343        -0.001173      0.002599     -0.000215
     10.87219      0.20263      1.46617        -0.003494      0.001195     -0.001400
     12.11241      1.05980      1.49051        -0.014021     -0.004283     -0.001341
     -1.37890      8.65260     10.59057        -0.003798     -0.001603      0.000250
      0.07610      5.37969     11.20930         0.007823     -0.002221      0.007779
     -1.97405      6.47615      7.02404         0.005521      0.013528      0.000811
      1.99243      6.24752      7.49265         0.013436      0.005112      0.001430
      6.93903      1.64460      6.59847         0.003810      0.000953      0.000734
      4.98755     10.18942     12.01421         0.005645     -0.005491      0.000001
      6.75887      9.69155      1.82324         0.012602      0.009529      0.002832
     -5.27513     10.38691     12.40984        -0.000335     -0.005103      0.000769
      8.70578      2.93200      3.46350         0.002053      0.003741      0.001502
      4.67560      5.16906      6.92302         0.009270      0.004010     -0.000330
      4.77559      2.97788      2.52232        -0.007912      0.014786      0.000605
      2.24726      8.66252     11.22924        -0.010056     -0.000655     -0.006349
      0.34014      9.94591      7.23648        -0.008365     -0.004154     -0.011213
      9.12420      4.84315      7.09008         0.002135     -0.003528      0.002361
      0.40757      2.49597     12.40361        -0.002283     -0.003261     -0.000988
      2.21692      1.29724      2.22260        -0.005792     -0.006219     -0.010859
      7.04753      6.32285      2.43953         0.000936     -0.004326      0.005515
     11.35427      3.23848      2.71004         0.001877      0.003710     -0.001313
     -2.51973     10.81678     11.61121        -0.003738     -0.002411     -0.008992
     -1.74999      3.62639     11.13364         0.005773      0.004852     -0.007166
     11.43110      3.93637      7.33327         0.010511      0.011096      0.005656
      4.67505      7.62662      7.02435         0.007526     -0.008105     -0.005795
      4.98129      0.05439      6.75706        -0.000937      0.004878     -0.000666
      4.38798      7.49037     11.87211         0.004429      0.004548      0.007763
      4.90556      8.21554      2.73870         0.000247      0.001638      0.009236
      4.41720      0.13311      2.40290        -0.010839     -0.000341      0.000814
     -4.25385      7.50651      6.74765         0.006755     -0.000691     -0.000511
      2.41015      3.82276     11.68116        -0.003720     -0.000347     -0.008498
      2.42568      3.94449      2.65198        -0.000467      0.002872      0.001129
      2.87241     11.45018     11.61128        -0.001737     -0.009916     -0.007657
      8.89177      8.09127      2.99463        -0.004517     -0.010754      0.005886
      2.27892     11.55442      7.06104         0.000818      0.000527     -0.006072
      2.34338      3.86347      6.71395         0.003008     -0.003626      0.003800
     -4.18227      8.13925     11.51182        -0.002657     -0.002906      0.003311
      9.64913      0.78926      2.09571        -0.004576     -0.010061     -0.006547
     -0.03524      2.94954      1.64199        -0.000205      0.000976     -0.000430
      0.10310     10.64748     11.47879         0.002666     -0.009639      0.002756
     -2.33403      6.05172     11.27431         0.002294     -0.010332      0.003847
      0.03480      4.70738      6.99224        -0.004828      0.010560     -0.006455
      2.67104      9.12726      7.34229         0.002068     -0.005051     -0.001335
      4.61339      2.53163      6.76109        -0.000662      0.000938      0.012416
      7.11553      8.29358     12.20170        -0.004392     -0.001143     -0.002057
      4.36723     10.47656      2.01607        -0.003448      0.013578     -0.002275
      2.58017      1.37936     11.97675         0.001163     -0.005916     -0.004124
      9.61945      5.53625      2.58980        -0.009821      0.006575      0.003299
      6.84179      6.44627      7.03885         0.001435     -0.000054     -0.001670
      7.07169      1.13181      2.42690         0.004174      0.003638     -0.002802
     -2.29440      8.93757      7.26638        -0.008127      0.006044      0.000186
      2.76404      6.31566     10.39692        -0.003271     -0.007403      0.002586
      4.35750      5.45148      2.64109        -0.025494      0.002872      0.001585
     11.81313      1.05774     12.20842        -0.001076      0.005434      0.003090
     -4.47783     10.48023      1.98267         0.008936     -0.002409     -0.002341
      9.65752      2.46240      6.51767         0.011743     -0.004690      0.006455
     11.88635      3.09514     14.09088        -0.001959      0.006245     -0.000806
     -1.34183     10.91901      9.26120         0.009152     -0.003281      0.003615
     -1.30682      5.10960      9.19935         0.008658      0.011037      0.003588
      4.04940      8.18868      9.50280         0.004650      0.003754     -0.015404
      5.33361      1.40768      4.68584        -0.006929      0.014924      0.001398
      4.95425      8.76784      0.29530         0.002157     -0.001235     -0.009555
      3.25911      0.22101      0.22491         0.005153     -0.001915     -0.000334
     10.53491      4.35204      5.06495         0.003350      0.002286     -0.001526
      5.37604      6.53355      4.92166         0.006058     -0.001378      0.000007
     -3.23801      7.32627      9.00657        -0.004574     -0.005221     -0.005927
      1.47548      4.27424      9.00554         0.000885     -0.001897     -0.000478
      3.95205      4.02610      4.62920        -0.002953      0.000684      0.000177
      3.79383     11.35799     13.87313         0.000756      0.000513      0.010984
      8.74338      8.56140      0.12293        -0.004014     -0.003758      0.000365
      8.63855      0.53848      4.51576        -0.003723     -0.001202      0.005256
      1.86132     10.47471      9.23015        -0.004999     -0.006045     -0.000551
      2.32979      2.92442     13.96987         0.003533     -0.004394      0.000548
      8.24749      6.20588      4.72034        -0.002453     -0.004992     -0.013950
 -----------------------------------------------------------------------------------
    total drift:                                1.025608      0.395989      0.144038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.54164997 eV

  energy  without entropy=    -1001.54164997  energy(sigma->0) =    -1001.54164997
 
 d Force =-0.3307113E-04[-0.131E-03, 0.648E-04]  d Energy =-0.1040922E-03 0.710E-04
 d Force = 0.2838895E+00[ 0.284E+00, 0.284E+00]  d Ewald  = 0.2801112E+00 0.378E-02


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


    POTLOK:  cpu time      2.3361: real time      2.3417


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


 stress matrix after NEB project (eV)
      0.02061     -0.02188      0.01666
     -0.01961      0.06984      0.04276
      0.01432      0.04295     -0.03948
  FORCES: max atom, RMS     0.025704    0.010157
  FORCE total and by dimension    0.106046    0.025494
  Stress total and by dimension    0.108994    0.069837


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    187.5567: real time    188.0316
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55554. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7068. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2497.888
                            User time (sec):     2470.971
                          System time (sec):       26.917
                         Elapsed time (sec):     2505.001
  
                   Maximum memory used (kb):      364536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3345235
                          Major page faults:            0
                 Voluntary context switches:        40057
