 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.05  06:44:21
 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-5
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   POTIM = 0.2
   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  0.650  0.311  0.319-  47 1.96
   2  0.018  0.230  0.892-  53 1.57  89 1.62  58 1.63  92 1.63
   3  0.981  0.771  0.108-  45 1.57  90 1.62 105 1.63  69 1.64
   4  0.550  0.666  0.553-  95 1.59  78 1.60  60 1.63  42 1.63
   5  0.463  0.338  0.445-  79 1.61 103 1.61  48 1.64  71 1.67
   6  0.347  0.886  0.787-  57 1.59  75 1.61  93 1.62  39 1.64
   7  0.740  0.767  0.101-  81 1.59  63 1.60  97 1.61  45 1.67
   8  0.650  0.111  0.220-  73 1.59  85 1.60 106 1.61  47 1.69
   9  0.258  0.233  0.899-  82 1.59  66 1.60 108 1.61  53 1.67
  10  0.217  0.988  0.908-  57 1.68  82 1.69  98 1.77  46 1.79
  11  0.771  0.762  0.890-  97 1.70  80 1.74  44 1.77  62 1.77
  12  0.227  0.238  0.110- 108 1.70  74 1.75  67 1.76  54 1.77
  13  0.780  0.012  0.092-  81 1.69  73 1.70 104 1.77  38 1.79
  14  0.116  0.446  0.557-  59 1.72  94 1.73  41 1.74  77 1.76
  15  0.875  0.334  0.229-  56 1.72  47 1.75  99 1.75  83 1.76
  16  0.419  0.099  0.231-  85 1.69  64 1.74  96 1.75  49 1.76
  17  0.344  0.439  0.777-  66 1.68  87 1.74  40 1.75 102 1.77
  18  0.665  0.094  0.432- 106 1.69  91 1.75  70 1.76  43 1.77
  19  0.335  0.906  0.576-  93 1.68  86 1.75  61 1.76  51 1.78
  20  0.657  0.563  0.226-  63 1.68  88 1.73  55 1.76 100 1.78
  21  0.577  0.901  0.775-  75 1.67  68 1.75 107 1.76  50 1.76
  22  0.127  0.666  0.775-  39 1.70  72 1.74  76 1.77 101 1.77
  23  0.891  0.554  0.443-  65 1.71 109 1.73  52 1.74  84 1.76
  24  0.113  0.436  0.777-  76 1.51  40 1.52  94 1.52  58 1.56
  25  0.444  0.111  0.454-  61 1.51  96 1.51  43 1.52  79 1.58
  26  0.673  0.568  0.450- 100 1.50  84 1.50  60 1.56  48 1.56
  27  0.114  0.668  0.564-  86 1.52 101 1.52  65 1.53  41 1.55
  28  0.428  0.334  0.233-  88 1.50  67 1.51  49 1.51 103 1.58
  29  0.568  0.670  0.772-  87 1.50  50 1.50  62 1.51  95 1.59
  30  0.891  0.329  0.440-  91 1.52  59 1.52  99 1.53  52 1.54
  31  0.196  1.000  0.127-  98 1.50  64 1.52  54 1.53  90 1.56
  32  0.338  0.437  0.552- 102 1.50  77 1.51  71 1.53  42 1.57
  33  0.555  0.887  0.552- 107 1.50  51 1.51  70 1.51  78 1.59
  34  0.002  0.767  0.904-  72 1.50  46 1.51  80 1.51 105 1.58
  35  0.889  0.565  0.224-  83 1.51  55 1.52 109 1.52  69 1.55
  36  0.801  0.002  0.876- 104 1.51  68 1.52  44 1.52  89 1.56
  37  0.996  0.233  0.095-  56 1.51  74 1.51  38 1.51  92 1.58
  38  0.930  0.106  0.102-  37 1.51  13 1.79
  39  0.271  0.749  0.771-   6 1.64  22 1.70
  40  0.230  0.461  0.807-  24 1.52  17 1.75
  41  0.162  0.588  0.540-  27 1.55  14 1.74
  42  0.432  0.556  0.519-  32 1.57   4 1.63
  43  0.560  0.125  0.473-  25 1.52  18 1.77
  44  0.827  0.905  0.863-  36 1.52  11 1.77
  45  0.868  0.777  0.110-   3 1.57   7 1.67
  46  0.068  0.894  0.895-  34 1.51  10 1.79
  47  0.727  0.252  0.238-   8 1.69  15 1.75   1 1.96
  48  0.575  0.453  0.484-  26 1.56   5 1.64
  49  0.440  0.233  0.203-  28 1.51  16 1.76
  50  0.555  0.768  0.807-  29 1.50  21 1.76
  51  0.440  0.874  0.530-  33 1.51  19 1.78
  52  0.847  0.412  0.462-  30 1.54  23 1.74
  53  0.131  0.224  0.892-   2 1.57   9 1.67
  54  0.171  0.097  0.144-  31 1.53  12 1.77
  55  0.770  0.539  0.197-  35 1.52  20 1.76
  56  0.949  0.293  0.155-  37 1.51  15 1.72
  57  0.286  0.924  0.863-   6 1.59  10 1.68
  58  0.022  0.324  0.822-  24 1.56   2 1.63
  59  0.992  0.356  0.501-  30 1.52  14 1.72
  60  0.655  0.658  0.504-  26 1.56   4 1.63
  61  0.350  0.019  0.509-  25 1.51  19 1.76
  62  0.681  0.682  0.797-  29 1.51  11 1.77
  63  0.660  0.672  0.172-   7 1.60  20 1.68
  64  0.281  0.003  0.197-  31 1.52  16 1.74
  65  0.015  0.641  0.500-  27 1.53  23 1.71
  66  0.340  0.328  0.830-   9 1.60  17 1.68
  67  0.319  0.324  0.199-  28 1.51  12 1.76
  68  0.718  0.996  0.803-  36 1.52  21 1.75
  69  0.977  0.674  0.176-  35 1.55   3 1.64
  70  0.651  0.983  0.500-  33 1.51  18 1.76
  71  0.362  0.349  0.504-  32 1.53   5 1.67
  72  0.046  0.704  0.846-  34 1.50  22 1.74
  73  0.716  0.081  0.143-   8 1.59  13 1.70
  74  0.120  0.276  0.117-  37 1.51  12 1.75
  75  0.474  0.922  0.820-   6 1.61  21 1.67
  76  0.088  0.528  0.810-  24 1.51  22 1.77
  77  0.226  0.420  0.517-  32 1.51  14 1.76
  78  0.552  0.776  0.514-  33 1.59   4 1.60
  79  0.448  0.224  0.489-  25 1.58   5 1.61
  80  0.878  0.724  0.884-  34 1.51  11 1.74
  81  0.752  0.885  0.131-   7 1.59  13 1.69
  82  0.244  0.114  0.867-   9 1.59  10 1.69
  83  0.911  0.470  0.193-  35 1.51  15 1.76
  84  0.784  0.581  0.483-  26 1.50  23 1.76
  85  0.525  0.081  0.188-   8 1.60  16 1.69
  86  0.206  0.789  0.547-  27 1.52  19 1.75
  87  0.471  0.560  0.803-  29 1.50  17 1.74
  88  0.530  0.441  0.203-  28 1.50  20 1.73
  89  0.914  0.112  0.855-  36 1.56   2 1.62
  90  0.084  0.889  0.149-  31 1.56   3 1.62
  91  0.797  0.210  0.459-  30 1.52  18 1.75
  92  0.987  0.265  0.993-  37 1.58   2 1.63
  93  0.355  0.944  0.688-   6 1.62  19 1.68
  94  0.098  0.415  0.673-  24 1.52  14 1.73
  95  0.564  0.667  0.662-  29 1.59   4 1.59
  96  0.413  0.096  0.353-  25 1.51  16 1.75
  97  0.704  0.732  0.994-   7 1.61  11 1.70
  98  0.235  0.995  0.030-  31 1.50  10 1.77
  99  0.931  0.343  0.339-  30 1.53  15 1.75
 100  0.664  0.582  0.349-  26 1.50  20 1.78
 101  0.070  0.650  0.663-  27 1.52  22 1.77
 102  0.344  0.431  0.655-  32 1.50  17 1.77
 103  0.419  0.338  0.342-  28 1.58   5 1.61
 104  0.758  0.008  0.971-  36 1.51  13 1.77
 105  0.013  0.739  0.007-  34 1.58   3 1.63
 106  0.648  0.056  0.318-   8 1.61  18 1.69
 107  0.579  0.895  0.654-  33 1.50  21 1.76
 108  0.294  0.264  0.006-   9 1.61  12 1.70
 109  0.909  0.589  0.327-  35 1.52  23 1.73
 
  LATTYP: Found a triclinic cell.
 ALAT       =    23.4300251354
 B/A-ratio  =     0.5769354529
 C/A-ratio  =     1.1966950308
 COS(alpha) =     0.0033643839
 COS(beta)  =     0.4369758739
 COS(gamma) =     0.8621797908
  
  Lattice vectors:
  
 A1 = (  20.2374953136, -11.8037322802,   0.2859467381)
 A2 = (  13.5170416321,   0.0437531099,   0.1162315453)
 A3 = (   0.0453982563, -23.8866675145,  14.6829099309)


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 :    2319.4805

  direct lattice vectors                    reciprocal lattice vectors
    13.517041632  0.043753110  0.116231545     0.073846755  0.041886618 -0.000192115
    -6.720453681 11.847485390 -0.169715193    -0.000280172  0.084259553  0.000864451
     0.121532525 -0.147943624 14.459711091    -0.000596891  0.000652266  0.069169365

  length of vectors
    13.517612163 13.621901886 14.460978608     0.084899169  0.084264454  0.069175016

  position of ions in fractional coordinates (direct lattice)
     0.650405867  0.311040307  0.319105631
     0.017877862  0.230360138  0.891948728
     0.981046643  0.771188407  0.108444390
     0.549746069  0.665787611  0.553188249
     0.463078137  0.338256174  0.444712179
     0.347170929  0.886144841  0.786505452
     0.740316177  0.766607195  0.100512261
     0.650352071  0.110877851  0.220208804
     0.257602575  0.232667486  0.899406865
     0.217387628  0.988355691  0.908156229
     0.771282541  0.761744659  0.889680119
     0.226733661  0.237940556  0.110393194
     0.780058797  0.012386322  0.092124923
     0.116392096  0.446180395  0.556638859
     0.874816068  0.334117330  0.228678231
     0.418584732  0.099102679  0.231348038
     0.344167650  0.438660831  0.777033923
     0.665415168  0.093771024  0.431537698
     0.335454334  0.905824379  0.575570842
     0.656824382  0.562752198  0.226242651
     0.576525216  0.901135385  0.774985054
     0.127070932  0.665813908  0.775457303
     0.891429169  0.553519541  0.442921066
     0.112857935  0.435908803  0.777144330
     0.443596900  0.111171138  0.453632145
     0.672878614  0.567888583  0.450037867
     0.114319299  0.668377375  0.563846817
     0.428194963  0.333637739  0.232912307
     0.567560370  0.669805245  0.771968404
     0.890881294  0.329135786  0.439602257
     0.196045295  0.999651035  0.127265015
     0.337691521  0.436977539  0.551810587
     0.554590659  0.887322277  0.551754742
     0.001823043  0.767400703  0.904245228
     0.888589194  0.564833719  0.223954711
     0.800533665  0.001594201  0.875547727
     0.996320034  0.232607996  0.094918001
     0.929636470  0.105538703  0.101670298
     0.270789202  0.749280239  0.771265087
     0.230355121  0.460943766  0.806813622
     0.161717984  0.587941756  0.539936373
     0.432144861  0.556170092  0.519209087
     0.559700733  0.124936130  0.473046940
     0.826751920  0.905203176  0.863148020
     0.868116799  0.777111632  0.109644059
     0.068290873  0.894119980  0.895111075
     0.727156460  0.252061105  0.237766569
     0.575033105  0.452616534  0.483567311
     0.440443959  0.233082565  0.202899561
     0.554987948  0.768058006  0.807034323
     0.439564014  0.873684410  0.529531949
     0.847104160  0.412453013  0.462258806
     0.130544871  0.224175886  0.892185824
     0.171250451  0.096574409  0.143713851
     0.770067282  0.539119554  0.196781526
     0.949476556  0.293071968  0.154505979
     0.286125449  0.923797959  0.863367428
     0.021910906  0.324285780  0.821804705
     0.991849021  0.355675079  0.501114564
     0.655180804  0.658253734  0.504364136
     0.350323095  0.018644861  0.508861223
     0.681327281  0.682097696  0.796973221
     0.660064827  0.671507776  0.171563004
     0.280954503  0.003310669  0.196747891
     0.015201264  0.641229278  0.499549698
     0.339718840  0.328395802  0.829693722
     0.318825357  0.324058695  0.198994753
     0.717630693  0.996191119  0.803360039
     0.977248961  0.674157025  0.175635763
     0.650692811  0.982629756  0.500397608
     0.362155764  0.349099925  0.504475308
     0.045554798  0.703510398  0.846122215
     0.716407498  0.080650014  0.143068152
     0.120026360  0.275511250  0.116891908
     0.473776659  0.922480093  0.820262299
     0.087672110  0.527502948  0.809682698
     0.225852870  0.420215001  0.517277287
     0.551705543  0.775564327  0.514066797
     0.448286000  0.224221168  0.488624810
     0.877596403  0.724424838  0.883704711
     0.751792826  0.884765186  0.130672170
     0.243813775  0.114472741  0.867343750
     0.910616867  0.470272238  0.192995294
     0.783810455  0.581442240  0.482513074
     0.525456765  0.080814918  0.188480715
     0.205509874  0.788667004  0.546531318
     0.470596816  0.559946155  0.803494964
     0.529854703  0.441411520  0.203112493
     0.913570966  0.111954694  0.855125439
     0.083678051  0.888753300  0.148687710
     0.797255408  0.210266124  0.458909699
     0.987169756  0.265351258  0.992906620
     0.355158190  0.944136672  0.688072124
     0.098480439  0.414821755  0.673112086
     0.563581838  0.667436694  0.662404592
     0.412803244  0.096161234  0.352510741
     0.703906753  0.732418035  0.994157154
     0.234506254  0.994785027  0.029945423
     0.931340421  0.343410988  0.338957398
     0.663639022  0.582168155  0.348804195
     0.070322475  0.650141133  0.663203990
     0.343901328  0.430717746  0.654616085
     0.418748524  0.338050262  0.341855807
     0.758436845  0.008396369  0.971448142
     0.012765574  0.738633952  0.007406960
     0.647506023  0.055777359  0.318223182
     0.578734654  0.894987853  0.653528310
     0.293712645  0.263986787  0.006133158
     0.908604208  0.588744293  0.327242708

  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)
     0.073846755  0.041886618 -0.000192115     1.000000000  0.000000000 -0.000000000
    -0.000280172  0.084259553  0.000864451    -0.000000000  1.000000000 -0.000000000
    -0.000596891  0.000652266  0.069169365    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.084899169  0.084264454  0.069175016

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 635040
   max r-space proj   IRMAX =   2846   max aug-charges    IRDMAX=  10294
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.33, 10.25, 10.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.66, 20.50, 20.69 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.  27.00 27.21 28.88*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -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  = 0.2000    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 = 0.31E+47 mass=  -0.418E-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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      21.28       143.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.134043  2.143030 17.497809  1.286053
  Thomas-Fermi vector in A             =   2.270746
 
 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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =     2   -1   -1   -1   -1
   U (eV)           for each species LDAUU =   0.0  0.0  0.0  0.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  0.0  0.0  0.0
 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 :     2319.48
      direct lattice vectors                 reciprocal lattice vectors
    13.517041632  0.043753110  0.116231545     0.073846755  0.041886618 -0.000192115
    -6.720453681 11.847485390 -0.169715193    -0.000280172  0.084259553  0.000864451
     0.121532525 -0.147943624 14.459711091    -0.000596891  0.000652266  0.069169365

  length of vectors
    13.517612163 13.621901886 14.460978608     0.084899169  0.084264454  0.069175016


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2319.48
      direct lattice vectors                 reciprocal lattice vectors
    13.517009427  0.043737697  0.116221251     0.073846978  0.041886679 -0.000192052
    -6.720451153 11.847499637 -0.169712247    -0.000280076  0.084259507  0.000864465
     0.121521484 -0.147946148 14.459706412    -0.000596839  0.000652278  0.069169387

  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) 
   0.65040587  0.31104031  0.31910563
   0.01787786  0.23036014  0.89194873
   0.98104664  0.77118841  0.10844439
   0.54974607  0.66578761  0.55318825
   0.46307814  0.33825617  0.44471218
   0.34717093  0.88614484  0.78650545
   0.74031618  0.76660720  0.10051226
   0.65035207  0.11087785  0.22020880
   0.25760258  0.23266749  0.89940687
   0.21738763  0.98835569  0.90815623
   0.77128254  0.76174466  0.88968012
   0.22673366  0.23794056  0.11039319
   0.78005880  0.01238632  0.09212492
   0.11639210  0.44618040  0.55663886
   0.87481607  0.33411733  0.22867823
   0.41858473  0.09910268  0.23134804
   0.34416765  0.43866083  0.77703392
   0.66541517  0.09377102  0.43153770
   0.33545433  0.90582438  0.57557084
   0.65682438  0.56275220  0.22624265
   0.57652522  0.90113538  0.77498505
   0.12707093  0.66581391  0.77545730
   0.89142917  0.55351954  0.44292107
   0.11285793  0.43590880  0.77714433
   0.44359690  0.11117114  0.45363215
   0.67287861  0.56788858  0.45003787
   0.11431930  0.66837737  0.56384682
   0.42819496  0.33363774  0.23291231
   0.56756037  0.66980525  0.77196840
   0.89088129  0.32913579  0.43960226
   0.19604530  0.99965103  0.12726501
   0.33769152  0.43697754  0.55181059
   0.55459066  0.88732228  0.55175474
   0.00182304  0.76740070  0.90424523
   0.88858919  0.56483372  0.22395471
   0.80053367  0.00159420  0.87554773
   0.99632003  0.23260800  0.09491800
   0.92963647  0.10553870  0.10167030
   0.27078920  0.74928024  0.77126509
   0.23035512  0.46094377  0.80681362
   0.16171798  0.58794176  0.53993637
   0.43214486  0.55617009  0.51920909
   0.55970073  0.12493613  0.47304694
   0.82675192  0.90520318  0.86314802
   0.86811680  0.77711163  0.10964406
   0.06829087  0.89411998  0.89511108
   0.72715646  0.25206110  0.23776657
   0.57503310  0.45261653  0.48356731
   0.44044396  0.23308256  0.20289956
   0.55498795  0.76805801  0.80703432
   0.43956401  0.87368441  0.52953195
   0.84710416  0.41245301  0.46225881
   0.13054487  0.22417589  0.89218582
   0.17125045  0.09657441  0.14371385
   0.77006728  0.53911955  0.19678153
   0.94947656  0.29307197  0.15450598
   0.28612545  0.92379796  0.86336743
   0.02191091  0.32428578  0.82180471
   0.99184902  0.35567508  0.50111456
   0.65518080  0.65825373  0.50436414
   0.35032309  0.01864486  0.50886122
   0.68132728  0.68209770  0.79697322
   0.66006483  0.67150778  0.17156300
   0.28095450  0.00331067  0.19674789
   0.01520126  0.64122928  0.49954970
   0.33971884  0.32839580  0.82969372
   0.31882536  0.32405869  0.19899475
   0.71763069  0.99619112  0.80336004
   0.97724896  0.67415703  0.17563576
   0.65069281  0.98262976  0.50039761
   0.36215576  0.34909992  0.50447531
   0.04555480  0.70351040  0.84612221
   0.71640750  0.08065001  0.14306815
   0.12002636  0.27551125  0.11689191
   0.47377666  0.92248009  0.82026230
   0.08767211  0.52750295  0.80968270
   0.22585287  0.42021500  0.51727729
   0.55170554  0.77556433  0.51406680
   0.44828600  0.22422117  0.48862481
   0.87759640  0.72442484  0.88370471
   0.75179283  0.88476519  0.13067217
   0.24381377  0.11447274  0.86734375
   0.91061687  0.47027224  0.19299529
   0.78381046  0.58144224  0.48251307
   0.52545677  0.08081492  0.18848072
   0.20550987  0.78866700  0.54653132
   0.47059682  0.55994615  0.80349496
   0.52985470  0.44141152  0.20311249
   0.91357097  0.11195469  0.85512544
   0.08367805  0.88875330  0.14868771
   0.79725541  0.21026612  0.45890970
   0.98716976  0.26535126  0.99290662
   0.35515819  0.94413667  0.68807212
   0.09848044  0.41482176  0.67311209
   0.56358184  0.66743669  0.66240459
   0.41280324  0.09616123  0.35251074
   0.70390675  0.73241804  0.99415715
   0.23450625  0.99478503  0.02994542
   0.93134042  0.34341099  0.33895740
   0.66363902  0.58216816  0.34880419
   0.07032248  0.65014113  0.66320399
   0.34390133  0.43071775  0.65461609
   0.41874852  0.33805026  0.34185581
   0.75843684  0.00839637  0.97144814
   0.01276557  0.73863395  0.00740696
   0.64750602  0.05577736  0.31822318
   0.57873465  0.89498785  0.65352831
   0.29371265  0.26398679  0.00613316
   0.90860421  0.58874429  0.32724271
 
 position of ions in cartesian coordinates  (Angst):
   6.74001292  3.66629313  4.63698465
  -1.19806805  2.59801245 12.86030328
   8.09129187  9.16352357  1.55122073
   3.02377606  7.83012142  7.94984583
   4.04025850  3.96195386  6.42682671
  -1.16698546 10.39741940 11.26260157
   4.86715195  9.09988854  1.40932146
   8.07244910  1.30950015  3.24092945
   2.02770086  2.63473405 12.99561776
  -3.59339051 11.58468507 12.98920502
   5.41431359  8.92688222 12.82488521
   1.47911621  2.81258560  1.58222516
  10.47204171  0.16724747  1.42066506
  -1.35760815  5.20885706  7.98664193
   9.60729701  3.96289463  3.35159759
   5.02012859  1.15820546  3.37705931
   1.79856355  5.09712897 11.20124177
   8.41670657  1.07622157  6.30133830
  -1.48325000 10.66126623  8.20784630
   5.12386827  6.66246539  3.25223948
   1.83106262 10.58675898 11.12013403
  -2.66270516  7.77905633 11.11465949
   8.38341208  6.53129012  6.41418216
  -1.30955120  5.05438751 11.17641979
   5.30412834  1.26939520  6.59208229
   5.33355355  6.69091199  6.48924793
  -2.87801474  7.84017547  8.05291579
   3.57403860  3.93704521  3.36099104
   3.26416129  7.84613259 11.11473238
   9.88356372  3.87337389  6.40421080
  -4.05268922 11.83310058  1.69334602
   1.69496597  5.11022321  7.94411034
   1.60027291 10.45517418  7.89208302
  -5.02274352  8.95807106 12.94509709
   8.24237606  6.69760510  3.24574165
  10.91654065 -0.07561860 12.75294388
  11.91560374  2.78536942  1.44881358
  11.86902316  1.27600126  1.56026470
  -1.28150043  8.77483080 11.05658034
   0.11402263  5.35174036 11.61483725
  -1.69966678  6.89282689  7.72633804
   2.16670552  6.53131104  7.46345175
   6.78336122  1.43468334  6.88397341
   5.19676466 10.63285713 12.42333892
   6.52515351  9.22858037  1.55443632
  -4.97701624 10.46363537 12.79923935
   8.16393553  2.98292957  3.47977581
   4.78972712  5.31598656  6.98226469
   4.41173764  2.75069538  2.94550486
   2.43817787  9.00444287 11.60363914
   0.13440483 10.29185470  7.55969269
   8.73465031  4.85520625  6.71258946
   0.36644639  2.52963907 12.87787663
   1.68324154  1.13039510  2.08157532
   6.80981887  6.39179130  2.84341334
  10.88331505  3.49085023  2.29473219
  -2.23584456 10.82947199 12.36051783
  -1.78330093  3.72134894 11.83056912
  11.07746834  4.18311508  7.30089249
   4.49363912  7.75270024  7.25739671
   4.67187312  0.16093967  7.39554055
   4.72238142  7.99304557 11.48743190
   4.43013733  7.95917680  2.44350675
   3.79933578  0.02240814  2.87701156
  -4.04316400  7.52371441  7.11628482
   2.48585971  3.78278032 11.98088381
   2.15593851  3.82379024  2.85946652
   3.10302205 11.71490631 11.53069662
   8.70021929  8.00383900  2.53881485
   2.25253863 11.59613088  7.14446867
   2.61047483  4.07716779  7.27741357
  -4.00931157  8.21164394 12.12058128
   9.15909272  0.96567890  2.13830576
  -0.21495312  3.25207362  1.65741562
   0.30426264 10.82844605 11.75926477
  -2.26158879  6.13363200 11.62844289
   0.29169321  4.91184498  7.43461448
   2.30775849  9.13657296  7.36575791
   4.61201636  2.60378200  7.07942482
   7.10144241  8.49027178 12.75717330
   4.23187240 10.49580377  1.82670578
   2.63174267  1.23856376 12.55045113
   9.17185852  5.58283336  2.81668625
   6.74588394  6.85153786  6.96942357
   6.58241459  0.95255941  2.77273582
  -2.45589322  9.27185668  7.79272292
   2.69563533  6.53567201 11.57797186
   4.22026717  5.22275012  2.92361956
  11.70031600  1.23984282 12.45205215
  -4.82367529 10.51115552  2.00887242
   9.41922325  2.45811447  6.69268253
  11.68100430  3.04004270 14.42684899
  -1.46071559 11.09938882  9.83037038
  -1.37482119  4.81932087  9.67405128
   3.21298548  7.83410641  9.53041087
   4.97647303  1.10517853  5.12886421
   4.71337783  8.56103087 14.33273893
  -3.51193655 11.79153121  0.29142906
  10.32228396  4.05915911  4.95119512
   5.10039322  6.87466163  5.02194089
  -3.33809069  7.60749759  9.48757296
   1.83346705  5.02112268  9.43243230
   3.42993670  3.97279171  4.93443573
  10.31345755 -0.01105973 14.13358877
  -4.79050228  8.75041767 -0.01677114
   8.41619119  0.64207275  4.66720963
   1.88748095 10.53199161  9.36520474
   2.19676045  3.13952309  0.07801979
   8.36478279  6.96648019  4.73752464
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77375

 maximum and minimum number of plane-waves per node :      1937     1932

 maximum number of plane-waves:     77375
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   27   IZMAX=   28
   IXMIN=  -26   IYMIN=  -27   IZMIN=  -28


 real space projection operators:
  total allocation   :      46412.66 KBytes
  max/ min on nodes  :       1729.90       1036.73


 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    56581. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7334. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10131. kBytes
 
     INWAV:  cpu time      2.9021: real time      2.9096
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 55   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          409
 Maximum index for augmentation-charges          504 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.134
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0032: real time      0.0033


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




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


    POTLOK:  cpu time      0.5292: real time      0.5313
    SETDIJ:  cpu time      1.7959: real time      1.8003
    TRIAL :  cpu time      2.0279: real time      2.0380
    CORREC:  cpu time      2.6893: real time      2.6961
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.2157: real time      7.2398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007546E+04  ( 0.8758198E-08)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2349459 magnetization       0.0255750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87532420
  Ewald energy   TEWEN  =     -2611.34139612
  -Hartree energ DENC   =    -66952.22629395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88620279
  PAW double counting   =     84651.03273126   -92084.61914010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.42983375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54556407 eV

  energy without entropy =    -1007.54556407  energy(sigma->0) =    -1007.54556407


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




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


    POTLOK:  cpu time      0.5265: real time      0.5278
    SETDIJ:  cpu time      1.8145: real time      1.8187
    TRIAL :  cpu time      2.2195: real time      2.2250
    CORREC:  cpu time      2.6605: real time      2.6668
    EDDIAG:  cpu time      0.4970: real time      0.4985
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.8682: real time      7.8873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4001777E-08  ( 0.9695855E-08)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2349455 magnetization       0.0255750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87532420
  Ewald energy   TEWEN  =     -2611.34139612
  -Hartree energ DENC   =    -66952.22619885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88619972
  PAW double counting   =     84651.03260320   -92084.61897393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.42996389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54556408 eV

  energy without entropy =    -1007.54556408  energy(sigma->0) =    -1007.54556408


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


  average scaling for gradient   0.8879


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0349       2 -53.6061       3 -53.6443       4 -54.8409       5 -54.7684
       6 -50.8928       7 -51.6878       8 -51.6302       9 -51.5982      10-104.3124
      11-105.3005      12-105.2903      13-104.6032      14-106.1773      15-105.7802
      16-105.3580      17-105.5817      18-105.4495      19-105.1867      20-105.6840
      21-105.1328      22-105.1539      23-106.1923      24 -85.2628      25 -85.3345
      26 -86.3313      27 -84.8742      28 -85.3769      29 -85.3902      30 -85.0755
      31 -84.9553      32 -86.1853      33 -85.3812      34 -84.8875      35 -85.4408
      36 -84.9429      37 -85.0278      38-124.9333      39-123.2166      40-125.3848
      41-125.2860      42-127.1308      43-125.4195      44-125.0625      45-124.9218
      46-124.7751      47-124.7159      48-127.1188      49-125.4699      50-125.3268
      51-125.3696      52-125.4510      53-124.8814      54-125.0921      55-125.5558
      56-125.3287      57-122.9451      58-126.1266      59-125.4383      60-127.0767
      61-125.2328      62-125.3096      63-123.6436      64-125.0645      65-125.2924
      66-123.6174      67-125.2541      68-124.9958      69-126.2248      70-125.3621
      71-126.6355      72-125.0907      73-123.4815      74-125.1616      75-123.0999
      76-125.1815      77-126.0680      78-126.6514      79-126.5036      80-125.0819
      81-123.3638      82-123.2110      83-125.4567      84-126.1805      85-123.5883
      86-125.0592      87-125.4372      88-125.4898      89-125.9881      90-126.0083
      91-125.2562      92-125.9745      93-123.1526      94-125.5522      95-126.8338
      96-125.4552      97-123.5427      98-124.8557      99-125.2321     100-126.1973
     101-124.9411     102-126.0907     103-126.6609     104-124.9052     105-125.9216
     106-123.6097     107-125.4546     108-123.5261     109-125.6823
 
 
 
 E-fermi :   0.4337     XC(G=0):  -6.5737     alpha+bet : -6.0630

 Fermi energy:         0.4336667061

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7920      1.00000
      2    -140.7351      1.00000
      3    -139.5913      1.00000
      4    -139.5495      1.00000
      5    -137.6225      1.00000
      6    -137.5625      1.00000
      7    -137.5324      1.00000
      8    -136.8235      1.00000
      9    -114.3742      1.00000
     10    -107.0160      1.00000
     11    -107.0017      1.00000
     12    -106.6062      1.00000
     13    -106.5093      1.00000
     14    -106.4046      1.00000
     15    -106.2730      1.00000
     16    -106.1804      1.00000
     17    -106.1252      1.00000
     18    -106.1139      1.00000
     19    -106.0105      1.00000
     20    -105.9789      1.00000
     21    -105.9542      1.00000
     22    -105.4253      1.00000
     23    -105.1337      1.00000
     24     -95.0264      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9766      1.00000
     28     -94.9609      1.00000
     29     -94.9390      1.00000
     30     -93.8222      1.00000
     31     -93.8155      1.00000
     32     -93.7882      1.00000
     33     -93.7807      1.00000
     34     -93.7774      1.00000
     35     -93.7460      1.00000
     36     -91.8926      1.00000
     37     -91.8156      1.00000
     38     -91.8150      1.00000
     39     -91.8104      1.00000
     40     -91.8007      1.00000
     41     -91.7638      1.00000
     42     -91.7554      1.00000
     43     -91.7245      1.00000
     44     -91.7186      1.00000
     45     -91.0492      1.00000
     46     -91.0354      1.00000
     47     -91.0307      1.00000
     48     -70.3247      1.00000
     49     -70.3022      1.00000
     50     -70.2079      1.00000
     51     -66.7660      1.00000
     52     -66.7479      1.00000
     53     -66.7399      1.00000
     54     -66.7304      1.00000
     55     -66.7229      1.00000
     56     -66.7213      1.00000
     57     -66.3513      1.00000
     58     -66.3395      1.00000
     59     -66.3131      1.00000
     60     -66.2810      1.00000
     61     -66.2435      1.00000
     62     -66.1871      1.00000
     63     -66.1767      1.00000
     64     -66.1379      1.00000
     65     -66.0846      1.00000
     66     -66.0293      1.00000
     67     -66.0079      1.00000
     68     -65.9680      1.00000
     69     -65.9433      1.00000
     70     -65.9248      1.00000
     71     -65.8774      1.00000
     72     -65.8673      1.00000
     73     -65.8644      1.00000
     74     -65.8590      1.00000
     75     -65.8532      1.00000
     76     -65.8187      1.00000
     77     -65.8068      1.00000
     78     -65.7726      1.00000
     79     -65.7464      1.00000
     80     -65.7300      1.00000
     81     -65.7236      1.00000
     82     -65.7198      1.00000
     83     -65.7029      1.00000
     84     -65.6964      1.00000
     85     -65.6659      1.00000
     86     -65.6244      1.00000
     87     -65.1940      1.00000
     88     -65.1588      1.00000
     89     -65.1082      1.00000
     90     -64.9047      1.00000
     91     -64.8685      1.00000
     92     -64.8131      1.00000
     93     -25.9206      1.00000
     94     -25.5164      1.00000
     95     -25.0354      1.00000
     96     -24.9086      1.00000
     97     -24.8396      1.00000
     98     -24.7610      1.00000
     99     -24.7185      1.00000
    100     -24.7109      1.00000
    101     -24.4668      1.00000
    102     -24.4328      1.00000
    103     -24.3343      1.00000
    104     -24.2796      1.00000
    105     -24.2379      1.00000
    106     -24.1189      1.00000
    107     -24.0561      1.00000
    108     -23.5451      1.00000
    109     -23.4695      1.00000
    110     -23.1299      1.00000
    111     -22.9878      1.00000
    112     -22.9654      1.00000
    113     -22.9244      1.00000
    114     -22.9089      1.00000
    115     -22.8543      1.00000
    116     -22.8224      1.00000
    117     -22.7776      1.00000
    118     -22.7370      1.00000
    119     -22.4157      1.00000
    120     -22.3810      1.00000
    121     -22.2729      1.00000
    122     -22.2563      1.00000
    123     -22.2250      1.00000
    124     -22.1982      1.00000
    125     -22.1637      1.00000
    126     -22.1369      1.00000
    127     -22.1322      1.00000
    128     -22.1203      1.00000
    129     -22.0969      1.00000
    130     -22.0711      1.00000
    131     -22.0072      1.00000
    132     -21.9741      1.00000
    133     -21.9548      1.00000
    134     -21.9415      1.00000
    135     -21.8910      1.00000
    136     -21.8841      1.00000
    137     -21.8659      1.00000
    138     -21.7877      1.00000
    139     -21.7598      1.00000
    140     -21.7442      1.00000
    141     -21.7392      1.00000
    142     -21.6887      1.00000
    143     -21.6817      1.00000
    144     -21.6730      1.00000
    145     -21.6472      1.00000
    146     -21.6203      1.00000
    147     -21.6027      1.00000
    148     -21.5447      1.00000
    149     -21.5152      1.00000
    150     -21.4506      1.00000
    151     -21.3304      1.00000
    152     -20.4778      1.00000
    153     -20.4204      1.00000
    154     -20.3813      1.00000
    155     -20.2524      1.00000
    156     -19.8119      1.00000
    157     -19.7854      1.00000
    158     -19.7646      1.00000
    159     -19.7327      1.00000
    160     -19.5636      1.00000
    161     -19.5174      1.00000
    162     -19.3271      1.00000
    163     -19.2656      1.00000
    164     -19.1370      1.00000
    165     -14.4307      1.00000
    166     -13.5819      1.00000
    167     -13.1812      1.00000
    168     -13.1252      1.00000
    169     -12.9794      1.00000
    170     -12.5842      1.00000
    171     -12.3931      1.00000
    172     -12.3247      1.00000
    173     -12.0370      1.00000
    174     -11.9090      1.00000
    175     -11.8720      1.00000
    176     -11.6698      1.00000
    177     -11.6219      1.00000
    178     -11.5538      1.00000
    179     -11.4145      1.00000
    180     -10.9839      1.00000
    181     -10.8970      1.00000
    182     -10.6325      1.00000
    183     -10.4086      1.00000
    184     -10.3875      1.00000
    185     -10.2982      1.00000
    186     -10.2039      1.00000
    187     -10.1253      1.00000
    188      -9.9496      1.00000
    189      -9.8780      1.00000
    190      -9.8565      1.00000
    191      -9.7394      1.00000
    192      -9.6905      1.00000
    193      -9.6335      1.00000
    194      -9.5708      1.00000
    195      -9.5279      1.00000
    196      -9.4996      1.00000
    197      -9.4398      1.00000
    198      -9.4268      1.00000
    199      -9.3432      1.00000
    200      -9.2829      1.00000
    201      -9.2772      1.00000
    202      -9.1713      1.00000
    203      -9.0846      1.00000
    204      -9.0443      1.00000
    205      -8.9723      1.00000
    206      -8.8868      1.00000
    207      -8.8496      1.00000
    208      -8.8355      1.00000
    209      -8.7743      1.00000
    210      -8.7120      1.00000
    211      -8.6931      1.00000
    212      -8.6504      1.00000
    213      -8.5774      1.00000
    214      -8.5415      1.00000
    215      -8.4954      1.00000
    216      -8.4741      1.00000
    217      -8.4257      1.00000
    218      -8.3670      1.00000
    219      -8.3412      1.00000
    220      -8.3231      1.00000
    221      -8.2571      1.00000
    222      -8.2070      1.00000
    223      -8.1527      1.00000
    224      -8.0718      1.00000
    225      -7.8730      1.00000
    226      -7.7544      1.00000
    227      -7.6621      1.00000
    228      -7.4876      1.00000
    229      -7.4190      1.00000
    230      -7.3602      1.00000
    231      -7.3200      1.00000
    232      -7.1242      1.00000
    233      -6.9942      1.00000
    234      -6.9672      1.00000
    235      -6.9293      1.00000
    236      -6.8799      1.00000
    237      -6.8601      1.00000
    238      -6.7790      1.00000
    239      -6.6970      1.00000
    240      -6.6735      1.00000
    241      -6.6436      1.00000
    242      -6.6073      1.00000
    243      -6.5752      1.00000
    244      -6.5601      1.00000
    245      -6.5145      1.00000
    246      -6.5117      1.00000
    247      -6.4700      1.00000
    248      -6.4442      1.00000
    249      -6.3946      1.00000
    250      -6.3650      1.00000
    251      -6.3490      1.00000
    252      -6.3284      1.00000
    253      -6.3013      1.00000
    254      -6.2486      1.00000
    255      -6.2342      1.00000
    256      -6.1746      1.00000
    257      -6.1157      1.00000
    258      -6.0868      1.00000
    259      -6.0727      1.00000
    260      -6.0333      1.00000
    261      -6.0157      1.00000
    262      -5.9907      1.00000
    263      -5.9696      1.00000
    264      -5.9479      1.00000
    265      -5.9307      1.00000
    266      -5.9087      1.00000
    267      -5.8682      1.00000
    268      -5.8502      1.00000
    269      -5.8156      1.00000
    270      -5.8109      1.00000
    271      -5.7670      1.00000
    272      -5.7440      1.00000
    273      -5.7336      1.00000
    274      -5.6646      1.00000
    275      -5.6537      1.00000
    276      -5.6264      1.00000
    277      -5.6169      1.00000
    278      -5.6061      1.00000
    279      -5.5842      1.00000
    280      -5.5686      1.00000
    281      -5.5484      1.00000
    282      -5.5235      1.00000
    283      -5.4951      1.00000
    284      -5.4475      1.00000
    285      -5.4144      1.00000
    286      -5.3745      1.00000
    287      -5.3658      1.00000
    288      -5.3367      1.00000
    289      -5.3338      1.00000
    290      -5.2746      1.00000
    291      -5.2516      1.00000
    292      -5.2158      1.00000
    293      -5.1977      1.00000
    294      -5.1853      1.00000
    295      -5.1355      1.00000
    296      -5.1303      1.00000
    297      -5.1137      1.00000
    298      -5.0958      1.00000
    299      -5.0877      1.00000
    300      -5.0715      1.00000
    301      -5.0489      1.00000
    302      -5.0112      1.00000
    303      -4.9921      1.00000
    304      -4.9804      1.00000
    305      -4.9311      1.00000
    306      -4.9164      1.00000
    307      -4.8809      1.00000
    308      -4.8598      1.00000
    309      -4.8231      1.00000
    310      -4.7789      1.00000
    311      -4.7668      1.00000
    312      -4.6135      1.00000
    313      -4.5588      1.00000
    314      -4.5351      1.00000
    315      -4.4838      1.00000
    316      -4.4481      1.00000
    317      -4.4090      1.00000
    318      -4.3994      1.00000
    319      -4.3684      1.00000
    320      -4.3255      1.00000
    321      -4.2505      1.00000
    322      -4.2328      1.00000
    323      -4.2071      1.00000
    324      -4.1652      1.00000
    325      -4.1169      1.00000
    326      -4.0816      1.00000
    327      -4.0720      1.00000
    328      -4.0577      1.00000
    329      -4.0451      1.00000
    330      -4.0116      1.00000
    331      -3.9963      1.00000
    332      -3.9717      1.00000
    333      -3.9283      1.00000
    334      -3.8943      1.00000
    335      -3.8825      1.00000
    336      -3.8648      1.00000
    337      -3.8458      1.00000
    338      -3.8369      1.00000
    339      -3.8057      1.00000
    340      -3.7740      1.00000
    341      -3.7320      1.00000
    342      -3.7133      1.00000
    343      -3.6831      1.00000
    344      -3.6578      1.00000
    345      -3.6360      1.00000
    346      -3.5899      1.00000
    347      -3.5751      1.00000
    348      -3.5537      1.00000
    349      -3.5392      1.00000
    350      -3.5096      1.00000
    351      -3.4923      1.00000
    352      -3.4802      1.00000
    353      -3.4549      1.00000
    354      -3.4348      1.00000
    355      -3.4167      1.00000
    356      -3.4020      1.00000
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    358      -3.3421      1.00000
    359      -3.3261      1.00000
    360      -3.2995      1.00000
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    362      -3.2447      1.00000
    363      -3.2117      1.00000
    364      -3.1717      1.00000
    365      -3.1427      1.00000
    366      -3.1205      1.00000
    367      -2.8599      1.00000
    368      -2.8413      1.00000
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    370      -2.7420      1.00000
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    372      -2.6639      1.00000
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    376      -2.1989      1.00000
    377      -2.1866      1.00000
    378      -1.9637      1.00000
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    386       0.0964      1.00000
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    389       4.1929      0.00000
    390       4.3303      0.00000
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    411       6.0266      0.00000
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    415       6.3827      0.00000
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    417       6.4995      0.00000
    418       6.5269      0.00000
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    520       9.8889      0.00000
 Fermi energy:         0.4336667061

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7920      1.00000
      2    -140.7287      1.00000
      3    -139.5913      1.00000
      4    -139.5495      1.00000
      5    -137.6225      1.00000
      6    -137.5625      1.00000
      7    -137.5325      1.00000
      8    -136.8235      1.00000
      9    -114.3633      1.00000
     10    -107.0160      1.00000
     11    -107.0017      1.00000
     12    -106.6059      1.00000
     13    -106.5094      1.00000
     14    -106.4046      1.00000
     15    -106.2731      1.00000
     16    -106.1805      1.00000
     17    -106.1252      1.00000
     18    -106.1138      1.00000
     19    -106.0105      1.00000
     20    -105.9789      1.00000
     21    -105.9542      1.00000
     22    -105.4252      1.00000
     23    -105.1337      1.00000
     24     -95.0264      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9648      1.00000
     28     -94.9527      1.00000
     29     -94.9338      1.00000
     30     -93.8222      1.00000
     31     -93.8155      1.00000
     32     -93.7882      1.00000
     33     -93.7807      1.00000
     34     -93.7774      1.00000
     35     -93.7460      1.00000
     36     -91.8926      1.00000
     37     -91.8156      1.00000
     38     -91.8150      1.00000
     39     -91.8104      1.00000
     40     -91.8007      1.00000
     41     -91.7639      1.00000
     42     -91.7554      1.00000
     43     -91.7245      1.00000
     44     -91.7186      1.00000
     45     -91.0492      1.00000
     46     -91.0354      1.00000
     47     -91.0307      1.00000
     48     -70.2954      1.00000
     49     -70.2739      1.00000
     50     -70.1966      1.00000
     51     -66.7660      1.00000
     52     -66.7479      1.00000
     53     -66.7399      1.00000
     54     -66.7303      1.00000
     55     -66.7229      1.00000
     56     -66.7213      1.00000
     57     -66.3506      1.00000
     58     -66.3391      1.00000
     59     -66.3127      1.00000
     60     -66.2811      1.00000
     61     -66.2436      1.00000
     62     -66.1871      1.00000
     63     -66.1767      1.00000
     64     -66.1379      1.00000
     65     -66.0846      1.00000
     66     -66.0293      1.00000
     67     -66.0079      1.00000
     68     -65.9680      1.00000
     69     -65.9434      1.00000
     70     -65.9249      1.00000
     71     -65.8774      1.00000
     72     -65.8673      1.00000
     73     -65.8644      1.00000
     74     -65.8591      1.00000
     75     -65.8531      1.00000
     76     -65.8187      1.00000
     77     -65.8068      1.00000
     78     -65.7725      1.00000
     79     -65.7464      1.00000
     80     -65.7300      1.00000
     81     -65.7236      1.00000
     82     -65.7198      1.00000
     83     -65.7029      1.00000
     84     -65.6964      1.00000
     85     -65.6659      1.00000
     86     -65.6244      1.00000
     87     -65.1939      1.00000
     88     -65.1587      1.00000
     89     -65.1081      1.00000
     90     -64.9047      1.00000
     91     -64.8685      1.00000
     92     -64.8131      1.00000
     93     -25.9066      1.00000
     94     -25.5112      1.00000
     95     -25.0274      1.00000
     96     -24.8871      1.00000
     97     -24.8369      1.00000
     98     -24.7582      1.00000
     99     -24.7178      1.00000
    100     -24.6912      1.00000
    101     -24.4666      1.00000
    102     -24.4324      1.00000
    103     -24.3307      1.00000
    104     -24.2794      1.00000
    105     -24.2378      1.00000
    106     -24.1187      1.00000
    107     -24.0389      1.00000
    108     -23.5272      1.00000
    109     -23.4630      1.00000
    110     -23.1154      1.00000
    111     -22.9860      1.00000
    112     -22.9633      1.00000
    113     -22.9136      1.00000
    114     -22.9042      1.00000
    115     -22.8330      1.00000
    116     -22.8118      1.00000
    117     -22.7769      1.00000
    118     -22.7031      1.00000
    119     -22.4145      1.00000
    120     -22.3807      1.00000
    121     -22.2721      1.00000
    122     -22.2499      1.00000
    123     -22.2207      1.00000
    124     -22.1950      1.00000
    125     -22.1615      1.00000
    126     -22.1320      1.00000
    127     -22.1287      1.00000
    128     -22.1184      1.00000
    129     -22.0921      1.00000
    130     -22.0695      1.00000
    131     -22.0022      1.00000
    132     -21.9704      1.00000
    133     -21.9498      1.00000
    134     -21.9394      1.00000
    135     -21.8877      1.00000
    136     -21.8800      1.00000
    137     -21.8636      1.00000
    138     -21.7865      1.00000
    139     -21.7581      1.00000
    140     -21.7438      1.00000
    141     -21.7388      1.00000
    142     -21.6885      1.00000
    143     -21.6812      1.00000
    144     -21.6726      1.00000
    145     -21.6467      1.00000
    146     -21.6202      1.00000
    147     -21.6026      1.00000
    148     -21.5446      1.00000
    149     -21.5151      1.00000
    150     -21.4505      1.00000
    151     -21.2848      1.00000
    152     -20.4778      1.00000
    153     -20.4200      1.00000
    154     -20.3813      1.00000
    155     -20.2204      1.00000
    156     -19.8116      1.00000
    157     -19.7853      1.00000
    158     -19.7627      1.00000
    159     -19.7297      1.00000
    160     -19.5625      1.00000
    161     -19.5174      1.00000
    162     -19.3271      1.00000
    163     -19.2655      1.00000
    164     -19.1370      1.00000
    165     -14.4199      1.00000
    166     -13.5670      1.00000
    167     -13.1735      1.00000
    168     -13.1237      1.00000
    169     -12.9775      1.00000
    170     -12.5770      1.00000
    171     -12.3886      1.00000
    172     -12.3091      1.00000
    173     -12.0351      1.00000
    174     -11.9075      1.00000
    175     -11.8712      1.00000
    176     -11.6684      1.00000
    177     -11.6199      1.00000
    178     -11.5468      1.00000
    179     -11.4134      1.00000
    180     -10.9744      1.00000
    181     -10.8890      1.00000
    182     -10.6253      1.00000
    183     -10.4053      1.00000
    184     -10.3859      1.00000
    185     -10.2909      1.00000
    186     -10.1987      1.00000
    187     -10.1211      1.00000
    188      -9.9428      1.00000
    189      -9.8737      1.00000
    190      -9.8506      1.00000
    191      -9.7356      1.00000
    192      -9.6862      1.00000
    193      -9.6321      1.00000
    194      -9.5685      1.00000
    195      -9.5255      1.00000
    196      -9.4972      1.00000
    197      -9.4367      1.00000
    198      -9.4257      1.00000
    199      -9.3411      1.00000
    200      -9.2813      1.00000
    201      -9.2744      1.00000
    202      -9.1679      1.00000
    203      -9.0814      1.00000
    204      -9.0414      1.00000
    205      -8.9704      1.00000
    206      -8.8835      1.00000
    207      -8.8476      1.00000
    208      -8.8314      1.00000
    209      -8.7722      1.00000
    210      -8.7075      1.00000
    211      -8.6876      1.00000
    212      -8.6484      1.00000
    213      -8.5743      1.00000
    214      -8.5389      1.00000
    215      -8.4869      1.00000
    216      -8.4711      1.00000
    217      -8.4205      1.00000
    218      -8.3654      1.00000
    219      -8.3263      1.00000
    220      -8.3217      1.00000
    221      -8.2514      1.00000
    222      -8.1998      1.00000
    223      -8.1464      1.00000
    224      -8.0676      1.00000
    225      -7.8706      1.00000
    226      -7.7261      1.00000
    227      -7.6325      1.00000
    228      -7.4857      1.00000
    229      -7.4170      1.00000
    230      -7.3229      1.00000
    231      -7.3016      1.00000
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    233      -6.9837      1.00000
    234      -6.9633      1.00000
    235      -6.9236      1.00000
    236      -6.8754      1.00000
    237      -6.8572      1.00000
    238      -6.7644      1.00000
    239      -6.6828      1.00000
    240      -6.6619      1.00000
    241      -6.6292      1.00000
    242      -6.6000      1.00000
    243      -6.5524      1.00000
    244      -6.5475      1.00000
    245      -6.5071      1.00000
    246      -6.5026      1.00000
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    248      -6.4335      1.00000
    249      -6.3908      1.00000
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    253      -6.2947      1.00000
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    255      -6.2308      1.00000
    256      -6.1616      1.00000
    257      -6.1129      1.00000
    258      -6.0821      1.00000
    259      -6.0601      1.00000
    260      -6.0219      1.00000
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    262      -5.9813      1.00000
    263      -5.9580      1.00000
    264      -5.9401      1.00000
    265      -5.9282      1.00000
    266      -5.8996      1.00000
    267      -5.8529      1.00000
    268      -5.8423      1.00000
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    271      -5.7589      1.00000
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    298      -5.0887      1.00000
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    300      -5.0660      1.00000
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    428       6.9544      0.00000
    429       6.9889      0.00000
    430       7.0000      0.00000
    431       7.0332      0.00000
    432       7.0636      0.00000
    433       7.1141      0.00000
    434       7.1270      0.00000
    435       7.1579      0.00000
    436       7.1878      0.00000
    437       7.2043      0.00000
    438       7.2124      0.00000
    439       7.2481      0.00000
    440       7.2843      0.00000
    441       7.3226      0.00000
    442       7.3477      0.00000
    443       7.3595      0.00000
    444       7.3747      0.00000
    445       7.4164      0.00000
    446       7.4394      0.00000
    447       7.4586      0.00000
    448       7.4900      0.00000
    449       7.5423      0.00000
    450       7.5466      0.00000
    451       7.5772      0.00000
    452       7.6058      0.00000
    453       7.6395      0.00000
    454       7.6514      0.00000
    455       7.6996      0.00000
    456       7.7184      0.00000
    457       7.7727      0.00000
    458       7.7975      0.00000
    459       7.8148      0.00000
    460       7.8351      0.00000
    461       7.8411      0.00000
    462       7.8748      0.00000
    463       7.8840      0.00000
    464       7.9049      0.00000
    465       7.9404      0.00000
    466       7.9533      0.00000
    467       8.0069      0.00000
    468       8.0200      0.00000
    469       8.0883      0.00000
    470       8.1043      0.00000
    471       8.1244      0.00000
    472       8.1283      0.00000
    473       8.1486      0.00000
    474       8.1745      0.00000
    475       8.1992      0.00000
    476       8.2206      0.00000
    477       8.2473      0.00000
    478       8.2616      0.00000
    479       8.2919      0.00000
    480       8.3146      0.00000
    481       8.3870      0.00000
    482       8.4113      0.00000
    483       8.4196      0.00000
    484       8.4686      0.00000
    485       8.5349      0.00000
    486       8.5554      0.00000
    487       8.5605      0.00000
    488       8.5973      0.00000
    489       8.6248      0.00000
    490       8.6860      0.00000
    491       8.7140      0.00000
    492       8.7216      0.00000
    493       8.7539      0.00000
    494       8.8129      0.00000
    495       8.8328      0.00000
    496       8.8591      0.00000
    497       8.8934      0.00000
    498       8.9300      0.00000
    499       8.9645      0.00000
    500       8.9825      0.00000
    501       9.0450      0.00000
    502       9.0747      0.00000
    503       9.1126      0.00000
    504       9.1697      0.00000
    505       9.1774      0.00000
    506       9.2087      0.00000
    507       9.2643      0.00000
    508       9.2918      0.00000
    509       9.3268      0.00000
    510       9.3487      0.00000
    511       9.4092      0.00000
    512       9.4636      0.00000
    513       9.4903      0.00000
    514       9.5209      0.00000
    515       9.5795      0.00000
    516       9.6441      0.00000
    517       9.6939      0.00000
    518       9.7676      0.00000
    519       9.8032      0.00000
    520       9.8260      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.943  16.136 -16.353  -0.016  -0.039   0.047  -0.013  -0.034
 16.136   3.727  -6.568  -0.001   0.000  -0.002  -0.002  -0.002
-16.353  -6.568  15.453  -0.000  -0.002   0.004  -0.002  -0.006
 -0.016  -0.001  -0.000 -73.565   0.013  -0.034 -64.136   0.013
 -0.039   0.000  -0.002   0.013 -73.478  -0.003   0.013 -64.059
  0.047  -0.002   0.004  -0.034  -0.003 -73.504  -0.031  -0.008
 -0.013  -0.002  -0.002 -64.136   0.013  -0.031 -55.969   0.012
 -0.034  -0.002  -0.006   0.013 -64.059  -0.008   0.012 -55.902
  0.040   0.001   0.008  -0.031  -0.008 -64.079  -0.028  -0.010
  0.007   0.010  -0.024   8.415  -0.008   0.003   4.877  -0.013
  0.004   0.017  -0.042  -0.008   8.438   0.037  -0.013   4.891
 -0.000  -0.019   0.046   0.003   0.037   8.406   0.010   0.044
 -0.040  -0.004  -0.010   0.029  -0.001  -0.009   0.027   0.001
  0.017   0.005   0.008  -0.023  -0.006  -0.001  -0.021  -0.006
  0.035  -0.006   0.010   0.006  -0.028  -0.018   0.005  -0.025
 -0.011  -0.020  -0.002  -0.001   0.028  -0.024   0.001   0.028
  0.036   0.004   0.006   0.007  -0.000   0.030   0.005  -0.001
  0.009  -0.002   0.062  -0.017   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.012  -0.002   0.007   0.009  -0.002
 -0.032   0.006  -0.001  -0.003   0.017   0.013  -0.001   0.012
 -0.042   0.005   0.107   0.007  -0.008   0.001   0.005  -0.006
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.002  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.010  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.003  -0.003  -0.003   0.006
  0.078   0.042  -0.029  -0.009  -0.014   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.002   0.008  -0.007   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.013   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.025  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.911  16.123 -16.372  -0.025  -0.052   0.058  -0.023  -0.047
 16.123   3.746  -6.502   0.003   0.007  -0.007   0.003   0.006
-16.372  -6.502  15.824  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.525  -0.001  -0.013 -64.108   0.004
 -0.052   0.007  -0.036  -0.001 -73.479   0.009   0.004 -64.063
  0.058  -0.007   0.040  -0.013   0.009 -73.505  -0.016  -0.001
 -0.023   0.003  -0.012 -64.108   0.004  -0.016 -55.947   0.007
 -0.047   0.006  -0.020   0.004 -64.063  -0.001   0.007 -55.904
  0.053  -0.007   0.021  -0.016  -0.001 -64.082  -0.018  -0.006
 -0.018   0.003   0.024   8.424  -0.043   0.045   4.895  -0.048
 -0.034   0.005   0.030  -0.043   8.384   0.082  -0.048   4.847
  0.039  -0.005  -0.043   0.045   0.082   8.354   0.051   0.092
 -0.017  -0.024   0.027   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.025  -0.013   0.008  -0.020  -0.010
  0.022   0.003  -0.007   0.005  -0.029  -0.014   0.004  -0.023
  0.002  -0.042   0.040   0.008   0.038  -0.037   0.007   0.032
  0.014   0.019  -0.019   0.003  -0.006   0.034   0.001  -0.006
 -0.028   0.011   0.064  -0.024  -0.005   0.012  -0.023  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.019   0.011
 -0.013  -0.000  -0.003  -0.003   0.025   0.011  -0.004   0.023
 -0.072   0.020   0.114  -0.005  -0.029   0.026  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.025  -0.006   0.002
  0.070   0.037  -0.020   0.038   0.004  -0.020   0.035   0.004
 -0.067  -0.031   0.017  -0.033  -0.024   0.004  -0.030  -0.023
  0.000  -0.006   0.005   0.007  -0.037  -0.019   0.006  -0.034
  0.134   0.061  -0.034   0.004   0.042  -0.036   0.004   0.039
 -0.056  -0.030   0.016   0.017  -0.001   0.036   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.000   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.005   0.003  -0.002   0.032   0.047  -0.040   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.025   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.002  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.000   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.000  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.094   0.000  -0.026  -0.047   0.035   0.028   0.051  -0.038  -0.002  -0.003   0.003   0.157  -0.131  -0.025   0.267
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.024   0.023
 -0.001  -0.047   0.002   0.254   2.532  -0.528  -0.272  -0.584   0.564   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.074
  0.002   0.035  -0.002  -0.329  -0.528   2.804   0.352   0.564  -0.877  -0.009  -0.014   0.024  -0.064   0.036  -0.023  -0.102
  0.000   0.028  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.025  -0.025
  0.001   0.051  -0.002  -0.272  -0.584   0.564   0.291   0.644  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.081
 -0.002  -0.038   0.002   0.352   0.564  -0.877  -0.377  -0.603   0.959   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.157  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.036   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.032
 -0.000  -0.025  -0.000   0.024  -0.034  -0.023  -0.025   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.023   0.074  -0.102  -0.025  -0.081   0.111   0.001   0.002  -0.003  -0.036   0.032   0.011   1.937
 -0.001  -0.133   0.000  -0.009  -0.022   0.064   0.010   0.025  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.010   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.003  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.018  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.002   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.003
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.535  -0.001  -0.208  -0.329   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.208   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.329   0.000   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.088
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.022
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.057   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.369   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.008  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.057  -0.037  -0.002  -0.002   0.001  -0.008   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.088  -0.094  -0.022  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.053  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  0.000   0.001  -0.000   0.001   0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   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      0.0051: real time      0.0051
    FORNL :  cpu time      0.2700: real time      0.2707
    STRESS:  cpu time      2.8580: real time      2.8653
    FORCOR:  cpu time      0.4167: real time      0.4180
    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   986.87532   986.87532   986.87532
  Ewald     520.05236   939.06488 -4070.80130 -1017.67777 -1047.62719 -1564.87924
  Hartree 23509.24417 23987.59832 19455.38362  -938.07324  -905.02454 -1448.60785
  E(xc)   -4580.47172 -4580.22316 -4579.61219    -0.13327    -0.02162    -0.35412
  Local  -39405.54011-40312.35390-30766.66569  1953.19957  1955.72739  3011.28321
  n-local   437.48404   427.44373   421.31432    -0.75637    -2.04922     3.75843
  augment  3756.73088  3758.98716  3760.11893     0.30369    -1.19499     0.75481
  Kinetic 14775.80394 14792.63201 14793.42399     3.17336     0.17389    -1.88485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17888     0.02438     0.03701     0.03599    -0.01628     0.07038
  in kB       0.12356     0.01684     0.02556     0.02486    -0.01125     0.04862
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.48
      direct lattice vectors                 reciprocal lattice vectors
    13.517041632  0.043753110  0.116231545     0.073846755  0.041886618 -0.000192115
    -6.720453681 11.847485390 -0.169715193    -0.000280172  0.084259553  0.000864451
     0.121532525 -0.147943624 14.459711091    -0.000596891  0.000652266  0.069169365

  length of vectors
    13.517612163 13.621901886 14.460978608     0.084899169  0.084264454  0.069175016


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.142E+03   0.224E+01 -.225E+01 -.244E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.762E+01 0.265E+00 -.194E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.759E+01 -.629E+00 0.272E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.792E+00 -.152E+01 -.111E+01
   0.258E+03 0.154E+03 -.296E+03   -.259E+03 -.156E+03 0.295E+03   0.879E+00 0.247E+01 0.119E+01
   -.447E+02 -.254E+03 -.242E+03   0.437E+02 0.254E+03 0.243E+03   0.100E+01 -.971E+00 -.795E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.664E+01 -.962E+00 0.588E+00
   -.847E+02 0.534E+03 0.390E+03   0.851E+02 -.539E+03 -.390E+03   -.500E+00 0.491E+01 0.613E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.700E+01 0.205E+01 -.295E+00
   -.203E+03 -.945E+02 0.160E+03   0.207E+03 0.964E+02 -.166E+03   -.356E+01 -.188E+01 0.582E+01
   -.670E+02 0.266E+03 0.287E+03   0.646E+02 -.267E+03 -.279E+03   0.240E+01 0.889E+00 -.743E+01
   0.917E+02 -.259E+03 -.232E+03   -.886E+02 0.260E+03 0.225E+03   -.312E+01 -.146E+01 0.697E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.258E+01 -.435E+01
   0.555E+00 0.243E+03 0.189E+03   -.304E+01 -.241E+03 -.187E+03   0.249E+01 -.200E+01 -.157E+01
   -.474E+03 -.222E+03 0.294E+03   0.472E+03 0.220E+03 -.292E+03   0.243E+01 0.153E+01 -.241E+01
   0.172E+03 0.511E+03 0.225E+03   -.165E+03 -.511E+03 -.227E+03   -.665E+01 0.413E+00 0.257E+01
   -.205E+03 0.436E+02 -.993E+02   0.208E+03 -.497E+02 0.106E+03   -.293E+01 0.608E+01 -.698E+01
   -.399E+03 0.271E+03 -.339E+03   0.398E+03 -.273E+03 0.331E+03   0.114E+01 0.214E+01 0.863E+01
   0.308E+03 -.907E+02 0.194E+03   -.307E+03 0.928E+02 -.184E+03   -.675E+00 -.214E+01 -.102E+02
   0.291E+03 -.190E+03 0.167E+03   -.294E+03 0.196E+03 -.174E+03   0.343E+01 -.621E+01 0.697E+01
   -.429E+02 -.323E+03 -.132E+03   0.344E+02 0.323E+03 0.136E+03   0.845E+01 -.330E+00 -.429E+01
   0.236E+03 0.200E+03 -.187E+03   -.229E+03 -.195E+03 0.185E+03   -.698E+01 -.509E+01 0.223E+01
   -.111E+03 -.382E+03 -.290E+03   0.113E+03 0.381E+03 0.290E+03   -.271E+01 0.706E+00 0.138E+00
   0.126E+03 0.369E+02 -.510E+02   -.125E+03 -.331E+02 0.503E+02   -.106E+01 -.397E+01 0.735E+00
   0.141E+03 0.126E+03 -.156E+03   -.139E+03 -.131E+03 0.154E+03   -.203E+01 0.468E+01 0.138E+01
   -.426E+02 -.194E+03 -.110E+03   0.460E+02 0.195E+03 0.106E+03   -.357E+01 -.425E+00 0.357E+01
   0.102E+03 -.718E+02 0.929E+02   -.102E+03 0.723E+02 -.912E+02   -.121E+00 -.438E+00 -.183E+01
   0.186E+03 -.809E+02 0.992E+02   -.186E+03 0.803E+02 -.104E+03   0.188E+00 0.693E+00 0.531E+01
   -.889E+02 0.731E+02 -.636E+02   0.890E+02 -.722E+02 0.697E+02   -.599E-01 -.912E+00 -.647E+01
   -.191E+03 0.636E+02 -.156E+03   0.191E+03 -.638E+02 0.154E+03   0.266E+00 0.958E-01 0.132E+01
   -.490E+02 0.806E+02 -.123E+03   0.517E+02 -.772E+02 0.121E+03   -.283E+01 -.366E+01 0.265E+01
   0.788E+02 0.129E+03 0.526E+02   -.815E+02 -.131E+03 -.496E+02   0.287E+01 0.185E+01 -.310E+01
   -.984E+02 -.450E+02 0.812E+02   0.955E+02 0.494E+02 -.792E+02   0.298E+01 -.463E+01 -.215E+01
   -.913E+01 0.144E+03 0.116E+03   0.831E+01 -.141E+03 -.120E+03   0.894E+00 -.302E+01 0.343E+01
   -.166E+03 -.111E+03 0.899E+02   0.164E+03 0.108E+03 -.887E+02   0.131E+01 0.334E+01 -.125E+01
   0.567E+02 -.695E+02 0.140E+03   -.596E+02 0.660E+02 -.138E+03   0.301E+01 0.363E+01 -.214E+01
   -.491E+01 -.146E+03 -.923E+02   0.623E+01 0.143E+03 0.950E+02   -.142E+01 0.316E+01 -.281E+01
   -.200E+03 0.404E+02 -.199E+03   0.215E+03 -.746E+02 0.205E+03   -.154E+02 0.343E+02 -.610E+01
   -.196E+03 0.226E+03 -.965E+02   0.214E+03 -.242E+03 0.928E+02   -.180E+02 0.157E+02 0.368E+01
   0.821E+02 -.150E+03 -.233E+03   -.608E+02 0.163E+03 0.253E+03   -.214E+02 -.137E+02 -.200E+02
   -.103E+03 -.151E+03 0.251E+03   0.132E+03 0.149E+03 -.264E+03   -.293E+02 0.241E+01 0.134E+02
   0.240E+03 0.603E+02 0.276E+03   -.248E+03 -.487E+02 -.302E+03   0.755E+01 -.117E+02 0.255E+02
   0.246E+02 -.930E+01 -.382E+03   0.715E+00 0.197E+02 0.399E+03   -.254E+02 -.104E+02 -.170E+02
   -.145E+03 -.120E+03 0.286E+03   0.173E+03 0.107E+03 -.296E+03   -.283E+02 0.121E+02 0.105E+02
   0.348E+02 -.608E+02 -.136E+03   -.435E+02 0.656E+02 0.139E+03   0.869E+01 -.481E+01 -.321E+01
   0.187E+03 -.301E+02 0.239E+03   -.202E+03 0.643E+02 -.247E+03   0.150E+02 -.343E+02 0.774E+01
   -.962E+02 -.728E+02 0.318E+03   0.881E+02 0.823E+02 -.322E+03   0.809E+01 -.955E+01 0.346E+01
   -.138E+03 -.125E+03 -.379E+03   0.140E+03 0.113E+03 0.407E+03   -.121E+01 0.116E+02 -.275E+02
   0.728E+02 -.506E+02 0.327E+03   -.530E+02 0.344E+02 -.347E+03   -.199E+02 0.163E+02 0.197E+02
   0.637E+02 0.109E+03 -.261E+03   -.841E+02 -.922E+02 0.283E+03   0.205E+02 -.164E+02 -.228E+02
   -.175E+02 0.135E+03 0.269E+03   -.897E+01 -.145E+03 -.288E+03   0.266E+02 0.103E+02 0.188E+02
   -.827E+01 0.778E+02 -.372E+03   -.206E+02 -.738E+02 0.386E+03   0.290E+02 -.404E+01 -.138E+02
   -.335E+02 0.410E+02 0.150E+03   0.421E+02 -.454E+02 -.152E+03   -.868E+01 0.443E+01 0.210E+01
   0.162E+03 0.126E+03 -.291E+03   -.190E+03 -.114E+03 0.304E+03   0.278E+02 -.126E+02 -.135E+02
   -.817E+02 0.349E+02 0.306E+03   0.599E+02 -.489E+02 -.325E+03   0.219E+02 0.140E+02 0.187E+02
   -.188E+03 -.200E+03 0.708E+02   0.175E+03 0.216E+03 -.592E+02   0.138E+02 -.166E+02 -.116E+02
   -.927E+02 -.837E+02 -.208E+03   0.913E+02 0.815E+02 0.222E+03   0.139E+01 0.218E+01 -.149E+02
   0.392E+03 -.728E+02 0.196E+03   -.420E+03 0.586E+02 -.201E+03   0.280E+02 0.143E+02 0.421E+01
   -.104E+03 0.285E+03 -.393E+02   0.124E+03 -.293E+03 0.553E+02   -.204E+02 0.759E+01 -.161E+02
   -.336E+03 -.342E+03 0.342E+02   0.345E+03 0.372E+03 -.272E+02   -.943E+01 -.308E+02 -.702E+01
   0.401E+03 0.504E+01 -.102E+02   -.429E+03 -.226E+02 0.231E+02   0.282E+02 0.176E+02 -.129E+02
   -.247E+03 0.256E+03 0.185E+03   0.285E+03 -.264E+03 -.190E+03   -.377E+02 0.772E+01 0.492E+01
   0.461E+03 0.195E+02 -.115E+03   -.482E+03 -.231E+02 0.124E+03   0.216E+02 0.365E+01 -.921E+01
   0.166E+01 0.385E+03 -.130E+03   0.161E+02 -.400E+03 0.154E+03   -.178E+02 0.154E+02 -.247E+02
   0.374E+02 -.309E+03 -.683E+01   -.562E+02 0.316E+03 -.948E+01   0.188E+02 -.729E+01 0.164E+02
   -.445E+03 -.441E+02 0.140E+03   0.467E+03 0.475E+02 -.149E+03   -.221E+02 -.339E+01 0.911E+01
   0.277E+03 -.290E+03 -.137E+03   -.314E+03 0.300E+03 0.138E+03   0.370E+02 -.101E+02 -.424E+00
   0.255E+01 -.347E+03 0.173E+03   -.190E+02 0.361E+03 -.200E+03   0.165E+02 -.141E+02 0.274E+02
   -.415E+03 0.529E+02 -.147E+03   0.443E+03 -.392E+02 0.148E+03   -.281E+02 -.137E+02 -.883E+00
   -.395E+03 0.421E+02 -.641E+02   0.423E+03 -.236E+02 0.540E+02   -.285E+02 -.186E+02 0.101E+02
   0.339E+03 0.298E+03 -.147E+03   -.340E+03 -.329E+03 0.143E+03   0.118E+01 0.317E+02 0.328E+01
   0.152E+03 0.211E+03 -.229E+02   -.139E+03 -.229E+03 0.103E+02   -.134E+02 0.189E+02 0.126E+02
   0.380E+02 0.114E+03 0.245E+03   -.335E+02 -.110E+03 -.260E+03   -.450E+01 -.381E+01 0.148E+02
   0.843E+02 -.338E+03 -.233E+03   -.634E+02 0.361E+03 0.245E+03   -.209E+02 -.232E+02 -.121E+02
   -.852E+02 -.298E+03 -.393E+03   0.900E+02 0.311E+03 0.415E+03   -.479E+01 -.131E+02 -.217E+02
   0.212E+03 0.162E+03 -.286E+03   -.238E+03 -.148E+03 0.308E+03   0.258E+02 -.132E+02 -.217E+02
   0.920E+01 0.219E+03 0.305E+03   -.326E+02 -.230E+03 -.329E+03   0.235E+02 0.110E+02 0.245E+02
   0.111E+02 -.206E+03 0.372E+03   -.923E+01 0.202E+03 -.402E+03   -.188E+01 0.368E+01 0.300E+02
   0.966E+02 0.244E+03 -.477E+03   -.103E+03 -.239E+03 0.507E+03   0.675E+01 -.430E+01 -.306E+02
   -.911E+02 0.335E+03 0.253E+03   0.708E+02 -.358E+03 -.264E+03   0.203E+02 0.231E+02 0.112E+02
   0.208E+03 -.226E+02 -.368E+03   -.215E+03 0.307E+02 0.387E+03   0.717E+01 -.808E+01 -.189E+02
   -.193E+03 0.379E+02 0.404E+03   0.200E+03 -.468E+02 -.424E+03   -.662E+01 0.894E+01 0.202E+02
   -.279E+03 -.223E+03 0.350E+03   0.303E+03 0.209E+03 -.371E+03   -.242E+02 0.135E+02 0.215E+02
   -.414E+01 -.290E+03 -.373E+03   0.287E+02 0.300E+03 0.397E+03   -.246E+02 -.100E+02 -.240E+02
   0.103E+03 0.395E+03 0.462E+03   -.110E+03 -.407E+03 -.482E+03   0.729E+01 0.111E+02 0.204E+02
   0.256E+03 -.475E+02 0.270E+03   -.256E+03 0.735E+02 -.285E+03   0.648E+00 -.260E+02 0.146E+02
   -.161E+03 0.199E+02 -.290E+03   0.156E+03 -.428E+02 0.312E+03   0.527E+01 0.229E+02 -.220E+02
   0.248E+03 -.694E+02 0.341E+03   -.240E+03 0.909E+02 -.362E+03   -.743E+01 -.216E+02 0.204E+02
   0.123E+03 0.114E+03 0.386E+03   -.114E+03 -.108E+03 -.408E+03   -.915E+01 -.599E+01 0.224E+02
   -.121E+03 -.111E+03 -.381E+03   0.112E+03 0.105E+03 0.405E+03   0.906E+01 0.633E+01 -.237E+02
   -.335E+03 0.881E+02 -.354E+03   0.334E+03 -.114E+03 0.369E+03   0.332E+00 0.257E+02 -.152E+02
   0.308E+03 -.338E+03 -.103E+03   -.333E+03 0.359E+03 0.943E+02   0.248E+02 -.211E+02 0.892E+01
   0.164E+03 -.433E+03 0.430E+02   -.169E+03 0.454E+03 -.456E+02   0.579E+01 -.219E+02 0.262E+01
   0.133E+03 0.270E+03 -.397E+02   -.135E+03 -.283E+03 0.176E+02   0.286E+01 0.138E+02 0.221E+02
   -.213E+03 -.168E+02 -.190E+03   0.217E+03 0.166E+02 0.185E+03   -.421E+01 0.162E+00 0.460E+01
   0.262E+03 0.354E+03 -.124E+03   -.273E+03 -.361E+03 0.101E+03   0.116E+02 0.710E+01 0.235E+02
   0.320E+03 0.338E+03 0.112E+03   -.337E+03 -.352E+03 -.122E+03   0.165E+02 0.141E+02 0.971E+01
   -.307E+03 0.400E+02 -.839E+02   0.329E+03 -.408E+02 0.605E+02   -.217E+02 0.825E+00 0.235E+02
   -.505E+03 -.609E+02 -.722E+02   0.529E+03 0.675E+02 0.501E+02   -.240E+02 -.660E+01 0.222E+02
   0.137E+03 -.342E+03 -.607E+02   -.146E+03 0.352E+03 0.339E+02   0.832E+01 -.965E+01 0.270E+02
   0.386E+03 0.596E+02 0.464E+02   -.409E+03 -.686E+02 -.235E+02   0.235E+02 0.902E+01 -.229E+02
   -.747E+02 0.213E+03 0.342E+02   0.800E+02 -.218E+03 -.743E+01   -.541E+01 0.480E+01 -.269E+02
   0.460E+03 -.116E+01 0.137E+03   -.482E+03 0.236E+01 -.128E+03   0.215E+02 -.121E+01 -.927E+01
   0.332E+03 -.335E+02 0.115E+03   -.356E+03 0.354E+02 -.935E+02   0.243E+02 -.190E+01 -.218E+02
   -.321E+03 0.317E+03 0.137E+03   0.346E+03 -.337E+03 -.129E+03   -.250E+02 0.194E+02 -.844E+01
   -.233E+03 0.543E+03 -.613E+02   0.241E+03 -.564E+03 0.656E+02   -.736E+01 0.214E+02 -.431E+01
   -.165E+03 -.197E+03 0.845E+02   0.175E+03 0.200E+03 -.596E+02   -.104E+02 -.276E+01 -.250E+02
   -.318E+03 -.325E+03 -.801E+02   0.335E+03 0.338E+03 0.898E+02   -.173E+02 -.130E+02 -.974E+01
   -.193E+03 -.377E+03 0.273E+02   0.196E+03 0.392E+03 -.515E+01   -.397E+01 -.158E+02 -.223E+02
 -----------------------------------------------------------------------------------------------
   -.823E+01 -.124E+01 0.125E+02   -.199E-12 0.108E-11 0.195E-13   0.809E+01 0.103E+01 -.131E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74001      3.66629      4.63698         0.009454      0.003007     -0.014708
     -1.19807      2.59801     12.86030        -0.010829     -0.011700      0.003164
      8.09129      9.16352      1.55122        -0.018239      0.005360      0.012024
      3.02378      7.83012      7.94985        -0.008957     -0.015446      0.023691
      4.04026      3.96195      6.42683         0.024208     -0.007143     -0.015186
     -1.16699     10.39742     11.26260        -0.010236     -0.006604     -0.002369
      4.86715      9.09989      1.40932         0.006036      0.005567     -0.000738
      8.07245      1.30950      3.24093        -0.021743     -0.001461      0.011911
      2.02770      2.63473     12.99562        -0.001567     -0.000216      0.016851
     -3.59339     11.58469     12.98921        -0.001196     -0.011861      0.007886
      5.41431      8.92688     12.82489        -0.003716      0.003341      0.006038
      1.47912      2.81259      1.58223        -0.000592     -0.003397     -0.002516
     10.47204      0.16725      1.42067        -0.000922     -0.006161      0.004279
     -1.35761      5.20886      7.98664         0.002268     -0.004856     -0.003024
      9.60730      3.96289      3.35160         0.002581     -0.001858     -0.004528
      5.02013      1.15821      3.37706         0.003576      0.000340      0.000244
      1.79856      5.09713     11.20124        -0.003085     -0.001041     -0.008418
      8.41671      1.07622      6.30134         0.001475     -0.000866      0.000857
     -1.48325     10.66127      8.20785        -0.001582      0.000878      0.009707
      5.12387      6.66247      3.25224         0.006198     -0.005331      0.006986
      1.83106     10.58676     11.12013        -0.003971      0.003774      0.002200
     -2.66271      7.77906     11.11466         0.002347      0.006639     -0.000443
      8.38341      6.53129      6.41418         0.001408      0.005662      0.002645
     -1.30955      5.05439     11.17642        -0.021399      0.012951      0.001211
      5.30413      1.26940      6.59208         0.022445      0.007756      0.010381
      5.33355      6.69091      6.48925        -0.000296      0.001082     -0.012198
     -2.87801      7.84018      8.05292        -0.014174      0.002494      0.014786
      3.57404      3.93705      3.36099         0.040854      0.014088      0.021631
      3.26416      7.84613     11.11473        -0.005616      0.002405     -0.018630
      9.88356      3.87337      6.40421        -0.013576     -0.026709     -0.000074
     -4.05269     11.83310      1.69335         0.012399     -0.024374     -0.038968
      1.69497      5.11022      7.94411         0.018916     -0.005633     -0.006140
      1.60027     10.45517      7.89208         0.011185      0.027772     -0.024900
     -5.02274      8.95807     12.94510         0.029442      0.028033     -0.003775
      8.24238      6.69761      3.24574         0.003378      0.003039      0.002784
     10.91654     -0.07562     12.75294         0.010120     -0.001240     -0.019736
     11.91560      2.78537      1.44881        -0.031308      0.010475      0.011423
     11.86902      1.27600      1.56026         0.002550     -0.003228      0.001958
     -1.28150      8.77483     11.05658        -0.001293      0.001021     -0.001671
      0.11402      5.35174     11.61484         0.003549      0.001198     -0.000358
     -1.69967      6.89283      7.72634        -0.014157     -0.004656     -0.012042
      2.16671      6.53131      7.46345         0.006068      0.007015     -0.001300
      6.78336      1.43468      6.88397        -0.008868     -0.004575     -0.004510
      5.19676     10.63286     12.42334         0.000138      0.000920     -0.002304
      6.52515      9.22858      1.55444         0.006011      0.001686     -0.002554
     -4.97702     10.46364     12.79924        -0.006518     -0.013793     -0.003682
      8.16394      2.98293      3.47978        -0.018513      0.009501      0.005554
      4.78973      5.31599      6.98226        -0.002181     -0.004971     -0.001511
      4.41174      2.75070      2.94550        -0.001092      0.000862     -0.000188
      2.43818      9.00444     11.60364         0.001390     -0.003027      0.002555
      0.13440     10.29185      7.55969        -0.000256     -0.000800      0.004338
      8.73465      4.85521      6.71259         0.014728      0.005294      0.010908
      0.36645      2.52964     12.87788         0.007703     -0.000640      0.000835
      1.68324      1.13040      2.08158        -0.003344      0.007372      0.005825
      6.80982      6.39179      2.84341        -0.002354     -0.005918      0.005189
     10.88332      3.49085      2.29473         0.004412     -0.002616     -0.000716
     -2.23584     10.82947     12.36052         0.003516     -0.000379     -0.001193
     -1.78330      3.72135     11.83057         0.000370      0.008353     -0.001586
     11.07747      4.18312      7.30089         0.015930     -0.013589     -0.001049
      4.49364      7.75270      7.25740         0.007687     -0.002310      0.003845
      4.67187      0.16094      7.39554        -0.002735      0.002496     -0.002135
      4.72238      7.99305     11.48743         0.000566     -0.003465      0.002340
      4.43014      7.95918      2.44351         0.001286     -0.002189     -0.001803
      3.79934      0.02241      2.87701         0.006282      0.000622      0.004976
     -4.04316      7.52371      7.11628        -0.013965      0.016023     -0.004525
      2.48586      3.78278     11.98088         0.000532     -0.002929     -0.000332
      2.15594      3.82379      2.85947        -0.010361      0.001720     -0.004387
      3.10302     11.71491     11.53070        -0.001208      0.000349      0.002719
      8.70022      8.00384      2.53881        -0.001059     -0.002428      0.001569
      2.25254     11.59613      7.14447        -0.002995     -0.009388      0.003801
      2.61047      4.07717      7.27741        -0.006042     -0.002631      0.004663
     -4.00931      8.21164     12.12058        -0.003005     -0.003152     -0.000384
      9.15909      0.96568      2.13831        -0.000753     -0.003112     -0.004908
     -0.21495      3.25207      1.65742         0.005778     -0.001193     -0.000050
      0.30426     10.82845     11.75926         0.005828      0.001908     -0.000317
     -2.26159      6.13363     11.62844         0.005325      0.004965     -0.008395
      0.29169      4.91184      7.43461        -0.010316      0.005976      0.002585
      2.30776      9.13657      7.36576        -0.004914      0.005135     -0.000885
      4.61202      2.60378      7.07942         0.005486      0.001728     -0.004554
      7.10144      8.49027     12.75717        -0.010957     -0.008764     -0.002620
      4.23187     10.49580      1.82671        -0.003259      0.002875      0.001886
      2.63174      1.23856     12.55045        -0.003780      0.003894     -0.001183
      9.17186      5.58283      2.81669         0.001428     -0.003297     -0.000648
      6.74588      6.85154      6.96942        -0.003741     -0.007271      0.001867
      6.58241      0.95256      2.77274         0.004499      0.004562      0.005711
     -2.45589      9.27186      7.79272         0.003219      0.002601     -0.005854
      2.69564      6.53567     11.57797         0.001152     -0.003034      0.006734
      4.22027      5.22275      2.92362        -0.002619     -0.007740      0.007683
     11.70032      1.23984     12.45205         0.000498      0.005422      0.000655
     -4.82368     10.51116      2.00887         0.001118      0.002895      0.003671
      9.41922      2.45811      6.69268        -0.002750      0.006828      0.001066
     11.68100      3.04004     14.42685         0.002271     -0.002500     -0.003253
     -1.46072     11.09939      9.83037        -0.002472      0.001133     -0.003195
     -1.37482      4.81932      9.67405        -0.000688      0.001583      0.001123
      3.21299      7.83411      9.53041        -0.001603     -0.003675      0.002266
      4.97647      1.10518      5.12886        -0.001537      0.000047     -0.006804
      4.71338      8.56103     14.33274        -0.000360      0.001285     -0.005521
     -3.51194     11.79153      0.29143        -0.008079     -0.001279      0.010426
     10.32228      4.05916      4.95120        -0.004530     -0.001751     -0.000744
      5.10039      6.87466      5.02194        -0.001758      0.004757      0.010091
     -3.33809      7.60750      9.48757        -0.003638      0.005837     -0.013463
      1.83347      5.02112      9.43243        -0.000223      0.001255      0.010075
      3.42994      3.97279      4.93444         0.001268     -0.006700     -0.004740
     10.31346     -0.01106     14.13359         0.001713     -0.000615      0.005488
     -4.79050      8.75042     -0.01677         0.000614     -0.002729     -0.007795
      8.41619      0.64207      4.66721         0.002094      0.006679     -0.002043
      1.88748     10.53199      9.36520         0.005708      0.000391      0.008810
      2.19676      3.13952      0.07802        -0.000741     -0.001796     -0.008142
      8.36478      6.96648      4.73752         0.002666     -0.002814     -0.002221
 -----------------------------------------------------------------------------------
    total drift:                               -0.131580     -0.210789     -0.627337


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54556408 eV

  energy  without entropy=    -1007.54556408  energy(sigma->0) =    -1007.54556408
 


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


    POTLOK:  cpu time      2.3434: real time      2.3490


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


 stress matrix after NEB project (eV)
      0.17888      0.03576      0.07038
      0.03599      0.02438     -0.01387
      0.07011     -0.01628      0.03701
  FORCES: max atom, RMS     0.048327    0.014836
  FORCE total and by dimension    0.154893    0.040854
  Stress total and by dimension    0.216480    0.178882


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


    WAVPRE:  cpu time     11.7709: real time     11.8698
    FEWALD:  cpu time      0.0019: real time      0.0021
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46409.96 KBytes
  max/ min on nodes  :       1729.48       1036.39

    ORTHCH:  cpu time      0.1625: real time      0.1629
    POTLOK:  cpu time      2.4180: real time      2.4238
    EDDIAG:  cpu time      0.5481: real time      0.5495
    CHARGE:  cpu time      0.1854: real time      0.1859
     LOOP+:  cpu time     37.9342: real time     38.1069


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




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


    POTLOK:  cpu time      0.5396: real time      0.5408
    SETDIJ:  cpu time      1.8765: real time      1.8809
    TRIAL :  cpu time      1.9770: real time      1.9820
    CORREC:  cpu time      2.7959: real time      2.8025
    CHARGE:  cpu time      0.1778: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      7.3751: real time      7.3928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7597603E-02  ( 0.5250122E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2327663 magnetization       0.0256248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.48584563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82417032
  PAW double counting   =     84651.45228502   -92084.88057499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.18458923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53796647 eV

  energy without entropy =    -1007.53796647  energy(sigma->0) =    -1007.53796647


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




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


    POTLOK:  cpu time      0.4452: real time      0.4462
    SETDIJ:  cpu time      1.9111: real time      1.9156
    TRIAL :  cpu time      1.8893: real time      1.8940
    CORREC:  cpu time      2.7322: real time      2.7387
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.1401: real time      7.1577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9241165E-05  ( 0.4255769E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2327749 magnetization       0.0256250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.48808046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82425958
  PAW double counting   =     84651.45410771   -92084.88344366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.18140691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53797571 eV

  energy without entropy =    -1007.53797571  energy(sigma->0) =    -1007.53797571


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




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


    POTLOK:  cpu time      0.4604: real time      0.4615
    SETDIJ:  cpu time      1.8678: real time      1.8723
    TRIAL :  cpu time      2.0033: real time      2.0092
    CORREC:  cpu time      2.7631: real time      2.7696
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.2461: real time      7.2648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8372663E-05  ( 0.3477938E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2327827 magnetization       0.0256253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49010589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82434046
  PAW double counting   =     84651.45572873   -92084.88600665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.17852877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53798408 eV

  energy without entropy =    -1007.53798408  energy(sigma->0) =    -1007.53798408


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




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


    POTLOK:  cpu time      0.4449: real time      0.4460
    SETDIJ:  cpu time      1.8718: real time      1.8762
    TRIAL :  cpu time      1.8590: real time      1.8637
    CORREC:  cpu time      2.7463: real time      2.7528
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0732: real time      7.0907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7604511E-05  ( 0.2880199E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2327898 magnetization       0.0256255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49194542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82441390
  PAW double counting   =     84651.45717035   -92084.88829790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.17592065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53799169 eV

  energy without entropy =    -1007.53799169  energy(sigma->0) =    -1007.53799169


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




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


    POTLOK:  cpu time      0.5043: real time      0.5055
    SETDIJ:  cpu time      1.8846: real time      1.8891
    TRIAL :  cpu time      2.0373: real time      2.0424
    CORREC:  cpu time      2.7964: real time      2.8030
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.3742: real time      7.3921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6923932E-05  ( 0.2419440E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2327963 magnetization       0.0256257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49361968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82448074
  PAW double counting   =     84651.45845296   -92084.89034808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.17355258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53799861 eV

  energy without entropy =    -1007.53799861  energy(sigma->0) =    -1007.53799861


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




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


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      1.8848: real time      1.8893
    TRIAL :  cpu time      1.9950: real time      2.0000
    CORREC:  cpu time      2.8215: real time      2.8282
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.3112: real time      7.3293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6319853E-05  ( 0.2065610E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328023 magnetization       0.0256259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49514688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82454169
  PAW double counting   =     84651.45959387   -92084.89218355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.17139808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53800493 eV

  energy without entropy =    -1007.53800493  energy(sigma->0) =    -1007.53800493


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




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


    POTLOK:  cpu time      0.5266: real time      0.5279
    SETDIJ:  cpu time      1.8734: real time      1.8778
    TRIAL :  cpu time      1.9170: real time      1.9218
    CORREC:  cpu time      2.7354: real time      2.7419
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.2043: real time      7.2220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5783091E-05  ( 0.1773657E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328078 magnetization       0.0256261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49654312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82459741
  PAW double counting   =     84651.46060817   -92084.89382737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16943383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53801071 eV

  energy without entropy =    -1007.53801071  energy(sigma->0) =    -1007.53801071


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




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


    POTLOK:  cpu time      0.4485: real time      0.4495
    SETDIJ:  cpu time      1.9069: real time      1.9114
    TRIAL :  cpu time      1.8389: real time      1.8436
    CORREC:  cpu time      2.9274: real time      2.9354
    CHARGE:  cpu time      0.1787: real time      0.1791
    --------------------------------------------
      LOOP:  cpu time      7.3013: real time      7.3202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5306079E-05  ( 0.1549957E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328128 magnetization       0.0256262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49782265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82464847
  PAW double counting   =     84651.46150914   -92084.89529987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16763915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53801602 eV

  energy without entropy =    -1007.53801602  energy(sigma->0) =    -1007.53801602


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




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


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8943: real time      1.8988
    TRIAL :  cpu time      2.0557: real time      2.0611
    CORREC:  cpu time      2.8699: real time      2.8766
    CHARGE:  cpu time      0.1865: real time      0.1870
    --------------------------------------------
      LOOP:  cpu time      7.4643: real time      7.4825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4881251E-05  ( 0.1357139E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328175 magnetization       0.0256263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.49899809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82469538
  PAW double counting   =     84651.46230839   -92084.89661887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16599575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53802090 eV

  energy without entropy =    -1007.53802090  energy(sigma->0) =    -1007.53802090


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




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


    POTLOK:  cpu time      0.4965: real time      0.4977
    SETDIJ:  cpu time      1.8722: real time      1.8766
    TRIAL :  cpu time      2.1327: real time      2.1381
    CORREC:  cpu time      2.8426: real time      2.8493
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5040: real time      7.5224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4503192E-05  ( 0.1198039E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328218 magnetization       0.0256264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50008067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82473859
  PAW double counting   =     84651.46301613   -92084.89780011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16448737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53802540 eV

  energy without entropy =    -1007.53802540  energy(sigma->0) =    -1007.53802540


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




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


    POTLOK:  cpu time      0.5296: real time      0.5308
    SETDIJ:  cpu time      1.8840: real time      1.8884
    TRIAL :  cpu time      1.8929: real time      1.8976
    CORREC:  cpu time      2.7965: real time      2.8047
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.2546: real time      7.2738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4166359E-05  ( 0.1058671E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328258 magnetization       0.0256265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50108039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82477851
  PAW double counting   =     84651.46364136   -92084.89885750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16309959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53802957 eV

  energy without entropy =    -1007.53802957  energy(sigma->0) =    -1007.53802957


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




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


    POTLOK:  cpu time      0.4472: real time      0.4482
    SETDIJ:  cpu time      1.8905: real time      1.8954
    TRIAL :  cpu time      1.8310: real time      1.8362
    CORREC:  cpu time      2.8231: real time      2.8305
    CHARGE:  cpu time      0.1916: real time      0.1920
    --------------------------------------------
      LOOP:  cpu time      7.1843: real time      7.2035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3866488E-05  ( 0.9520936E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328296 magnetization       0.0256266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50200614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82481549
  PAW double counting   =     84651.46419200   -92084.89980329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16181953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53803344 eV

  energy without entropy =    -1007.53803344  energy(sigma->0) =    -1007.53803344


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




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


    POTLOK:  cpu time      0.4745: real time      0.4756
    SETDIJ:  cpu time      1.9024: real time      1.9074
    TRIAL :  cpu time      2.0379: real time      2.0436
    CORREC:  cpu time      2.8371: real time      2.8446
    CHARGE:  cpu time      0.1799: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      7.4327: real time      7.4528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3595866E-05  ( 0.8645237E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328331 magnetization       0.0256267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50286525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82484981
  PAW double counting   =     84651.46467798   -92084.90065139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.16063620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53803703 eV

  energy without entropy =    -1007.53803703  energy(sigma->0) =    -1007.53803703


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




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


    POTLOK:  cpu time      0.4795: real time      0.4809
    SETDIJ:  cpu time      1.8794: real time      1.8843
    TRIAL :  cpu time      1.9298: real time      1.9353
    CORREC:  cpu time      2.8186: real time      2.8260
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.2600: real time      7.2797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3350011E-05  ( 0.7938160E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328364 magnetization       0.0256268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50366429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82488171
  PAW double counting   =     84651.46510887   -92084.90141488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15953982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53804038 eV

  energy without entropy =    -1007.53804038  energy(sigma->0) =    -1007.53804038


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




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


    POTLOK:  cpu time      0.4697: real time      0.4708
    SETDIJ:  cpu time      1.8814: real time      1.8863
    TRIAL :  cpu time      1.8455: real time      1.8508
    CORREC:  cpu time      2.7155: real time      2.7227
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0636: real time      7.0826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3128574E-05  ( 0.7265548E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328394 magnetization       0.0256269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50440934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82491143
  PAW double counting   =     84651.46549051   -92084.90210270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15852144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53804351 eV

  energy without entropy =    -1007.53804351  energy(sigma->0) =    -1007.53804351


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




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


    POTLOK:  cpu time      0.4480: real time      0.4491
    SETDIJ:  cpu time      1.8915: real time      1.8964
    TRIAL :  cpu time      1.8268: real time      1.8320
    CORREC:  cpu time      2.7814: real time      2.7887
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0991: real time      7.1181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2930101E-05  ( 0.6766396E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328423 magnetization       0.0256269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50510601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82493919
  PAW double counting   =     84651.46582808   -92084.90272277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15757297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53804644 eV

  energy without entropy =    -1007.53804644  energy(sigma->0) =    -1007.53804644


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




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


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      1.8901: real time      1.8951
    TRIAL :  cpu time      2.0250: real time      2.0307
    CORREC:  cpu time      2.7978: real time      2.8052
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.3132: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2751563E-05  ( 0.6294989E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328451 magnetization       0.0256270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50575927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82496521
  PAW double counting   =     84651.46612613   -92084.90328211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15668718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53804919 eV

  energy without entropy =    -1007.53804919  energy(sigma->0) =    -1007.53804919


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




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


    POTLOK:  cpu time      0.4494: real time      0.4507
    SETDIJ:  cpu time      1.8990: real time      1.9040
    TRIAL :  cpu time      1.9016: real time      1.9069
    CORREC:  cpu time      2.7425: real time      2.7495
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.1444: real time      7.1635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591798E-05  ( 0.5910314E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328477 magnetization       0.0256271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50637363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82498964
  PAW double counting   =     84651.46638860   -92084.90378684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15585759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53805178 eV

  energy without entropy =    -1007.53805178  energy(sigma->0) =    -1007.53805178


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




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


    POTLOK:  cpu time      0.4489: real time      0.4503
    SETDIJ:  cpu time      1.8916: real time      1.8965
    TRIAL :  cpu time      2.1083: real time      2.1141
    CORREC:  cpu time      2.8290: real time      2.8365
    CHARGE:  cpu time      0.1862: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      7.4653: real time      7.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2447545E-05  ( 0.5577171E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328502 magnetization       0.0256271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50695302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82501266
  PAW double counting   =     84651.46662086   -92084.90424433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15507844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53805423 eV

  energy without entropy =    -1007.53805423  energy(sigma->0) =    -1007.53805423


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




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


    POTLOK:  cpu time      0.4873: real time      0.4885
    SETDIJ:  cpu time      1.8912: real time      1.8961
    TRIAL :  cpu time      1.8323: real time      1.8376
    CORREC:  cpu time      2.7407: real time      2.7479
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.1032: real time      7.1224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2317684E-05  ( 0.5375777E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328525 magnetization       0.0256271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50750081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82503440
  PAW double counting   =     84651.46682576   -92084.90465911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15434483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53805655 eV

  energy without entropy =    -1007.53805655  energy(sigma->0) =    -1007.53805655


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




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


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      1.8809: real time      1.8859
    TRIAL :  cpu time      1.9030: real time      1.9084
    CORREC:  cpu time      2.8292: real time      2.8366
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.2174: real time      7.2367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2221510E-05  ( 0.5154457E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328547 magnetization       0.0256272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50802141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82505506
  PAW double counting   =     84651.46700454   -92084.90503280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15365218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53805877 eV

  energy without entropy =    -1007.53805877  energy(sigma->0) =    -1007.53805877


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




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


    POTLOK:  cpu time      0.4740: real time      0.4754
    SETDIJ:  cpu time      1.8777: real time      1.8826
    TRIAL :  cpu time      1.8573: real time      1.8626
    CORREC:  cpu time      2.7823: real time      2.7893
    CHARGE:  cpu time      0.1855: real time      0.1859
    --------------------------------------------
      LOOP:  cpu time      7.1779: real time      7.1971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2162720E-05  ( 0.5046053E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328568 magnetization       0.0256272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50851798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82507476
  PAW double counting   =     84651.46715956   -92084.90536928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15299603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53806093 eV

  energy without entropy =    -1007.53806093  energy(sigma->0) =    -1007.53806093


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




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


    POTLOK:  cpu time      0.5091: real time      0.5105
    SETDIJ:  cpu time      1.8986: real time      1.9035
    TRIAL :  cpu time      1.9030: real time      1.9083
    CORREC:  cpu time      2.7337: real time      2.7410
    CHARGE:  cpu time      0.1776: real time      0.1781
    --------------------------------------------
      LOOP:  cpu time      7.2231: real time      7.3146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2112240E-05  ( 0.4973878E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328589 magnetization       0.0256273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50900336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82509402
  PAW double counting   =     84651.46730538   -92084.90568988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15235724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53806305 eV

  energy without entropy =    -1007.53806305  energy(sigma->0) =    -1007.53806305


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




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


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8806: real time      1.8855
    TRIAL :  cpu time      1.8322: real time      1.8373
    CORREC:  cpu time      2.7021: real time      2.7094
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.0193: real time      7.0385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2070505E-05  ( 0.4915229E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328610 magnetization       0.0256273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50948563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82511313
  PAW double counting   =     84651.46745065   -92084.90600757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15172374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53806512 eV

  energy without entropy =    -1007.53806512  energy(sigma->0) =    -1007.53806512


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




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


    POTLOK:  cpu time      0.4517: real time      0.4528
    SETDIJ:  cpu time      1.9613: real time      1.9664
    TRIAL :  cpu time      1.8405: real time      1.8458
    CORREC:  cpu time      2.7845: real time      2.7917
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.2069: real time      7.2263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048095E-05  ( 0.4922934E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328631 magnetization       0.0256273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.50996477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82513212
  PAW double counting   =     84651.46759473   -92084.90632195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15109533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53806716 eV

  energy without entropy =    -1007.53806716  energy(sigma->0) =    -1007.53806716


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




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


    POTLOK:  cpu time      0.4774: real time      0.4788
    SETDIJ:  cpu time      1.8772: real time      1.8819
    TRIAL :  cpu time      1.8687: real time      1.8740
    CORREC:  cpu time      2.7530: real time      2.7601
    CHARGE:  cpu time      0.1571: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.1346: real time      7.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2030603E-05  ( 0.4930324E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328651 magnetization       0.0256274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51044089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82515099
  PAW double counting   =     84651.46773738   -92084.90663294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.15047176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53806920 eV

  energy without entropy =    -1007.53806920  energy(sigma->0) =    -1007.53806920


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




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


    POTLOK:  cpu time      0.4549: real time      0.4563
    SETDIJ:  cpu time      1.8814: real time      1.8863
    TRIAL :  cpu time      1.8540: real time      1.8590
    CORREC:  cpu time      2.8093: real time      2.8167
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1526: real time      7.1720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015891E-05  ( 0.4944244E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328671 magnetization       0.0256274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51091456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82516976
  PAW double counting   =     84651.46787883   -92084.90694099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14985228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53807121 eV

  energy without entropy =    -1007.53807121  energy(sigma->0) =    -1007.53807121


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




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


    POTLOK:  cpu time      0.4653: real time      0.4667
    SETDIJ:  cpu time      1.8982: real time      1.9031
    TRIAL :  cpu time      1.8620: real time      1.8672
    CORREC:  cpu time      2.7314: real time      2.7383
    CHARGE:  cpu time      0.1505: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.1089: real time      7.1284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2003231E-05  ( 0.4960241E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328692 magnetization       0.0256274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51138617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82518844
  PAW double counting   =     84651.46801919   -92084.90724641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14923629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53807321 eV

  energy without entropy =    -1007.53807321  energy(sigma->0) =    -1007.53807321


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




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


    POTLOK:  cpu time      0.4501: real time      0.4512
    SETDIJ:  cpu time      1.8649: real time      1.8698
    TRIAL :  cpu time      1.8347: real time      1.8400
    CORREC:  cpu time      2.7952: real time      2.8022
    CHARGE:  cpu time      0.1902: real time      0.1910
    --------------------------------------------
      LOOP:  cpu time      7.1358: real time      7.1552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1992259E-05  ( 0.4973403E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328712 magnetization       0.0256274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51185602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82520705
  PAW double counting   =     84651.46815852   -92084.90754943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14862336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53807521 eV

  energy without entropy =    -1007.53807521  energy(sigma->0) =    -1007.53807521


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




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


    POTLOK:  cpu time      0.5042: real time      0.5054
    SETDIJ:  cpu time      1.8700: real time      1.8749
    TRIAL :  cpu time      1.8302: real time      1.8353
    CORREC:  cpu time      2.7474: real time      2.7549
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.1033: real time      7.1227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1982116E-05  ( 0.5012233E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328732 magnetization       0.0256275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51232420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82522560
  PAW double counting   =     84651.46829669   -92084.90785003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14801329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53807719 eV

  energy without entropy =    -1007.53807719  energy(sigma->0) =    -1007.53807719


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




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


    POTLOK:  cpu time      0.4700: real time      0.4711
    SETDIJ:  cpu time      1.8770: real time      1.8819
    TRIAL :  cpu time      2.0527: real time      2.0585
    CORREC:  cpu time      2.8907: real time      2.8982
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.4615: real time      7.4816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1973298E-05  ( 0.5018509E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328752 magnetization       0.0256275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51279096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82524410
  PAW double counting   =     84651.46843377   -92084.90814841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14740569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53807916 eV

  energy without entropy =    -1007.53807916  energy(sigma->0) =    -1007.53807916


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




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


    POTLOK:  cpu time      0.4758: real time      0.4772
    SETDIJ:  cpu time      1.8853: real time      1.8902
    TRIAL :  cpu time      1.9879: real time      1.9936
    CORREC:  cpu time      2.7491: real time      2.7560
    CHARGE:  cpu time      0.1503: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.2493: real time      7.2693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965716E-05  ( 0.4992950E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328772 magnetization       0.0256275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51325649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82526254
  PAW double counting   =     84651.46856974   -92084.90844468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14680027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53808113 eV

  energy without entropy =    -1007.53808113  energy(sigma->0) =    -1007.53808113


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




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


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.8848: real time      1.8897
    TRIAL :  cpu time      1.8275: real time      1.8327
    CORREC:  cpu time      2.9574: real time      2.9651
    CHARGE:  cpu time      0.1902: real time      0.1907
    --------------------------------------------
      LOOP:  cpu time      7.3149: real time      7.3347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1957698E-05  ( 0.5039616E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328791 magnetization       0.0256276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51372055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82528094
  PAW double counting   =     84651.46870473   -92084.90873900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14619723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53808309 eV

  energy without entropy =    -1007.53808309  energy(sigma->0) =    -1007.53808309


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




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


    POTLOK:  cpu time      0.5330: real time      0.5343
    SETDIJ:  cpu time      1.8577: real time      1.8625
    TRIAL :  cpu time      1.8907: real time      1.8961
    CORREC:  cpu time      2.7794: real time      2.7867
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.2119: real time      7.2313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1950189E-05  ( 0.5055798E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328811 magnetization       0.0256276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51418330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82529928
  PAW double counting   =     84651.46883863   -92084.90903130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14559639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53808504 eV

  energy without entropy =    -1007.53808504  energy(sigma->0) =    -1007.53808504


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




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


    POTLOK:  cpu time      0.4535: real time      0.4548
    SETDIJ:  cpu time      1.8604: real time      1.8650
    TRIAL :  cpu time      1.8480: real time      1.8532
    CORREC:  cpu time      2.7258: real time      2.7329
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.0473: real time      7.0664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942739E-05  ( 0.5130058E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328831 magnetization       0.0256276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51464469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82531757
  PAW double counting   =     84651.46897243   -92084.90932262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14499769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53808698 eV

  energy without entropy =    -1007.53808698  energy(sigma->0) =    -1007.53808698


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




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


    POTLOK:  cpu time      0.5153: real time      0.5168
    SETDIJ:  cpu time      1.8750: real time      1.8798
    TRIAL :  cpu time      1.8659: real time      1.8709
    CORREC:  cpu time      2.8188: real time      2.8263
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.2269: real time      7.2462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1935812E-05  ( 0.5124654E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328850 magnetization       0.0256276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51510484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82533581
  PAW double counting   =     84651.46910544   -92084.90961233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14440102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53808891 eV

  energy without entropy =    -1007.53808891  energy(sigma->0) =    -1007.53808891


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




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


    POTLOK:  cpu time      0.4530: real time      0.4543
    SETDIJ:  cpu time      1.8631: real time      1.8679
    TRIAL :  cpu time      1.8298: real time      1.8350
    CORREC:  cpu time      2.7548: real time      2.7618
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0526: real time      7.0714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929628E-05  ( 0.5206930E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328870 magnetization       0.0256277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51556380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82535400
  PAW double counting   =     84651.46923754   -92084.90990033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14380628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53809084 eV

  energy without entropy =    -1007.53809084  energy(sigma->0) =    -1007.53809084


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




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


    POTLOK:  cpu time      0.4754: real time      0.4768
    SETDIJ:  cpu time      1.9177: real time      1.9227
    TRIAL :  cpu time      2.0409: real time      2.0466
    CORREC:  cpu time      2.7586: real time      2.7659
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.3442: real time      7.3645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924273E-05  ( 0.5224397E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328889 magnetization       0.0256277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51602181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82537216
  PAW double counting   =     84651.46936879   -92084.91018682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14321312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53809277 eV

  energy without entropy =    -1007.53809277  energy(sigma->0) =    -1007.53809277


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8762: real time      1.8810
    TRIAL :  cpu time      1.8732: real time      1.8785
    CORREC:  cpu time      2.7977: real time      2.8050
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1576: real time      7.1769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1919296E-05  ( 0.5288864E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328908 magnetization       0.0256277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51647887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82539028
  PAW double counting   =     84651.46949905   -92084.91047165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14262153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53809469 eV

  energy without entropy =    -1007.53809469  energy(sigma->0) =    -1007.53809469


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




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


    POTLOK:  cpu time      0.5215: real time      0.5236
    SETDIJ:  cpu time      1.8830: real time      1.8877
    TRIAL :  cpu time      1.8882: real time      1.8936
    CORREC:  cpu time      2.7506: real time      2.7578
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.1951: real time      7.2152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915105E-05  ( 0.5316890E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328928 magnetization       0.0256277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51693519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82540837
  PAW double counting   =     84651.46962839   -92084.91075499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14203121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53809660 eV

  energy without entropy =    -1007.53809660  energy(sigma->0) =    -1007.53809660


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




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


    POTLOK:  cpu time      0.4502: real time      0.4516
    SETDIJ:  cpu time      1.9103: real time      1.9153
    TRIAL :  cpu time      1.8331: real time      1.8380
    CORREC:  cpu time      2.7564: real time      2.7636
    CHARGE:  cpu time      0.1648: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.1157: real time      7.1349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911772E-05  ( 0.5382884E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328947 magnetization       0.0256277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51739092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82542645
  PAW double counting   =     84651.46975687   -92084.91103700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14144194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53809851 eV

  energy without entropy =    -1007.53809851  energy(sigma->0) =    -1007.53809851


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




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


    POTLOK:  cpu time      0.5028: real time      0.5043
    SETDIJ:  cpu time      1.9472: real time      1.9522
    TRIAL :  cpu time      2.0275: real time      2.0332
    CORREC:  cpu time      2.7839: real time      2.7928
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4135: real time      7.4349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908920E-05  ( 0.5421715E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328966 magnetization       0.0256277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51784618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82544450
  PAW double counting   =     84651.46988450   -92084.91131775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14085353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53810042 eV

  energy without entropy =    -1007.53810042  energy(sigma->0) =    -1007.53810042


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




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


    POTLOK:  cpu time      0.4690: real time      0.4701
    SETDIJ:  cpu time      1.8571: real time      1.8619
    TRIAL :  cpu time      1.8882: real time      1.8937
    CORREC:  cpu time      2.7463: real time      2.7536
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.1127: real time      7.1319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1905952E-05  ( 0.5529654E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2328986 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51830090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82546254
  PAW double counting   =     84651.47001111   -92084.91159703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.14026608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53810233 eV

  energy without entropy =    -1007.53810233  energy(sigma->0) =    -1007.53810233


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




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


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      1.8845: real time      1.8894
    TRIAL :  cpu time      1.9719: real time      1.9774
    CORREC:  cpu time      2.7343: real time      2.7414
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.2050: real time      7.2242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1903609E-05  ( 0.5532013E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329005 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51875526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82548057
  PAW double counting   =     84651.47013677   -92084.91187500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13967935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53810423 eV

  energy without entropy =    -1007.53810423  energy(sigma->0) =    -1007.53810423


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




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


    POTLOK:  cpu time      0.4984: real time      0.4998
    SETDIJ:  cpu time      1.8956: real time      1.9006
    TRIAL :  cpu time      1.8369: real time      1.8418
    CORREC:  cpu time      2.7113: real time      2.7184
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0940: real time      7.1131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1902066E-05  ( 0.5642643E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329024 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51920937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82549860
  PAW double counting   =     84651.47026149   -92084.91215172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13909316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53810613 eV

  energy without entropy =    -1007.53810613  energy(sigma->0) =    -1007.53810613


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




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


    POTLOK:  cpu time      0.4528: real time      0.4542
    SETDIJ:  cpu time      1.9347: real time      1.9397
    TRIAL :  cpu time      1.9327: real time      1.9382
    CORREC:  cpu time      2.8701: real time      2.8773
    CHARGE:  cpu time      0.1867: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time      7.3779: real time      7.3981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1900713E-05  ( 0.5706448E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329043 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.51966333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82551662
  PAW double counting   =     84651.47038526   -92084.91242724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13850738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53810804 eV

  energy without entropy =    -1007.53810804  energy(sigma->0) =    -1007.53810804


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




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


    POTLOK:  cpu time      0.4824: real time      0.4836
    SETDIJ:  cpu time      1.8683: real time      1.8732
    TRIAL :  cpu time      1.9845: real time      1.9901
    CORREC:  cpu time      2.8201: real time      2.8274
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.3127: real time      7.3321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1899229E-05  ( 0.5780540E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329063 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52011705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82553463
  PAW double counting   =     84651.47050791   -92084.91270134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13792212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53810993 eV

  energy without entropy =    -1007.53810993  energy(sigma->0) =    -1007.53810993


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




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


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8948: real time      1.8997
    TRIAL :  cpu time      1.9121: real time      1.9175
    CORREC:  cpu time      2.7629: real time      2.7701
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.1861: real time      7.8937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898428E-05  ( 0.5829524E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329082 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52057069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82555265
  PAW double counting   =     84651.47062948   -92084.91297415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13733716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53811183 eV

  energy without entropy =    -1007.53811183  energy(sigma->0) =    -1007.53811183


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8696: real time      1.8745
    TRIAL :  cpu time      1.8347: real time      1.8400
    CORREC:  cpu time      2.7817: real time      2.7890
    CHARGE:  cpu time      0.2055: real time      0.2060
    --------------------------------------------
      LOOP:  cpu time      7.1473: real time      7.1664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1896755E-05  ( 0.5919084E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329101 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52102401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82557066
  PAW double counting   =     84651.47074969   -92084.91324525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13675285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53811373 eV

  energy without entropy =    -1007.53811373  energy(sigma->0) =    -1007.53811373


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      1.8566: real time      1.8612
    TRIAL :  cpu time      2.0759: real time      2.0817
    CORREC:  cpu time      2.8687: real time      2.8763
    CHARGE:  cpu time      0.1679: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.4278: real time      7.4480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1895867E-05  ( 0.5998553E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329120 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52147721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82558868
  PAW double counting   =     84651.47086865   -92084.91351488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13616889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53811563 eV

  energy without entropy =    -1007.53811563  energy(sigma->0) =    -1007.53811563


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




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


    POTLOK:  cpu time      0.4718: real time      0.4730
    SETDIJ:  cpu time      1.8823: real time      1.8872
    TRIAL :  cpu time      1.8713: real time      1.8767
    CORREC:  cpu time      2.7441: real time      2.7514
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.1233: real time      7.1425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1895474E-05  ( 0.6084460E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329140 magnetization       0.0256278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52193041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82560669
  PAW double counting   =     84651.47098652   -92084.91378324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13558512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53811752 eV

  energy without entropy =    -1007.53811752  energy(sigma->0) =    -1007.53811752


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




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


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8759: real time      1.8808
    TRIAL :  cpu time      1.8890: real time      1.8944
    CORREC:  cpu time      2.7922: real time      2.7997
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.1647: real time      7.1844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894630E-05  ( 0.6152345E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329159 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52238349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82562471
  PAW double counting   =     84651.47110325   -92084.91405024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13500168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53811942 eV

  energy without entropy =    -1007.53811942  energy(sigma->0) =    -1007.53811942


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




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


    POTLOK:  cpu time      0.4832: real time      0.4844
    SETDIJ:  cpu time      1.9078: real time      1.9655
    TRIAL :  cpu time      1.8378: real time      1.8431
    CORREC:  cpu time      2.7220: real time      2.7292
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.1031: real time      7.1749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894310E-05  ( 0.6239955E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329178 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52283656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82564273
  PAW double counting   =     84651.47121896   -92084.91431606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13441842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53812131 eV

  energy without entropy =    -1007.53812131  energy(sigma->0) =    -1007.53812131


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




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


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8785: real time      1.8834
    TRIAL :  cpu time      1.8493: real time      1.8545
    CORREC:  cpu time      2.8231: real time      2.8304
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.1693: real time      7.1883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893655E-05  ( 0.6337158E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329197 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52328936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82566075
  PAW double counting   =     84651.47133326   -92084.91458032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13383557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53812320 eV

  energy without entropy =    -1007.53812320  energy(sigma->0) =    -1007.53812320


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




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


    POTLOK:  cpu time      0.4812: real time      0.4826
    SETDIJ:  cpu time      1.9047: real time      1.9096
    TRIAL :  cpu time      1.9130: real time      1.9184
    CORREC:  cpu time      2.7588: real time      2.7657
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.2188: real time      7.2383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892928E-05  ( 0.6437130E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329216 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52374195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82567877
  PAW double counting   =     84651.47144625   -92084.91484309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13325311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53812510 eV

  energy without entropy =    -1007.53812510  energy(sigma->0) =    -1007.53812510


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




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


    POTLOK:  cpu time      0.4668: real time      0.4681
    SETDIJ:  cpu time      1.9000: real time      1.9049
    TRIAL :  cpu time      1.9435: real time      1.9490
    CORREC:  cpu time      2.7525: real time      2.7598
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.2144: real time      7.2341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892724E-05  ( 0.6552840E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329236 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52419447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82569680
  PAW double counting   =     84651.47155802   -92084.91510451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13267086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53812699 eV

  energy without entropy =    -1007.53812699  energy(sigma->0) =    -1007.53812699


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8841: real time      1.8890
    TRIAL :  cpu time      1.8960: real time      1.9014
    CORREC:  cpu time      2.7408: real time      2.7496
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.1298: real time      7.1507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892855E-05  ( 0.6611479E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329255 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52464702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82571483
  PAW double counting   =     84651.47166860   -92084.91536466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13208867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53812888 eV

  energy without entropy =    -1007.53812888  energy(sigma->0) =    -1007.53812888


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




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


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8873: real time      1.8922
    TRIAL :  cpu time      1.8721: real time      1.8774
    CORREC:  cpu time      3.0323: real time      3.0401
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.4074: real time      7.4271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892564E-05  ( 0.6718197E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329274 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52509945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82573287
  PAW double counting   =     84651.47177787   -92084.91562333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13150676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53813077 eV

  energy without entropy =    -1007.53813077  energy(sigma->0) =    -1007.53813077


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




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


    POTLOK:  cpu time      0.4863: real time      0.4877
    SETDIJ:  cpu time      1.8452: real time      1.8500
    TRIAL :  cpu time      1.8802: real time      1.8852
    CORREC:  cpu time      2.8802: real time      2.8878
    CHARGE:  cpu time      0.1739: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.2667: real time      7.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892447E-05  ( 0.6826362E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329293 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52555185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82575091
  PAW double counting   =     84651.47188598   -92084.91588075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13092500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53813267 eV

  energy without entropy =    -1007.53813267  energy(sigma->0) =    -1007.53813267


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




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


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      1.9063: real time      1.9113
    TRIAL :  cpu time      1.9737: real time      1.9792
    CORREC:  cpu time      2.8143: real time      2.8218
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.3193: real time      7.3391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892651E-05  ( 0.7018588E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329313 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52600429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82576896
  PAW double counting   =     84651.47199297   -92084.91613695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.13034329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53813456 eV

  energy without entropy =    -1007.53813456  energy(sigma->0) =    -1007.53813456


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




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


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.8917: real time      1.8967
    TRIAL :  cpu time      1.9071: real time      1.9125
    CORREC:  cpu time      2.7728: real time      2.7801
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.2070: real time      7.3775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892971E-05  ( 0.7102797E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329332 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52645684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82578702
  PAW double counting   =     84651.47209896   -92084.91639210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12976153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53813645 eV

  energy without entropy =    -1007.53813645  energy(sigma->0) =    -1007.53813645


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




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


    POTLOK:  cpu time      0.4684: real time      0.4699
    SETDIJ:  cpu time      1.8891: real time      1.8940
    TRIAL :  cpu time      1.8356: real time      1.8405
    CORREC:  cpu time      2.7994: real time      2.8068
    CHARGE:  cpu time      0.1925: real time      0.1930
    --------------------------------------------
      LOOP:  cpu time      7.1859: real time      7.2054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893597E-05  ( 0.7230087E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329351 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52690953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82580510
  PAW double counting   =     84651.47220387   -92084.91664614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12917968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53813835 eV

  energy without entropy =    -1007.53813835  energy(sigma->0) =    -1007.53813835


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




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


    POTLOK:  cpu time      0.5117: real time      0.5132
    SETDIJ:  cpu time      1.8585: real time      1.8633
    TRIAL :  cpu time      1.9226: real time      1.9281
    CORREC:  cpu time      2.7407: real time      2.7478
    CHARGE:  cpu time      0.1535: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.1881: real time      7.2076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894397E-05  ( 0.7409239E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329370 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52736242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82582319
  PAW double counting   =     84651.47230769   -92084.91689906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12859767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53814024 eV

  energy without entropy =    -1007.53814024  energy(sigma->0) =    -1007.53814024


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8709: real time      1.8758
    TRIAL :  cpu time      1.9584: real time      1.9639
    CORREC:  cpu time      2.8241: real time      2.8316
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.2713: real time      7.2907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894761E-05  ( 0.7557085E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329390 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52781556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82584128
  PAW double counting   =     84651.47241107   -92084.91715156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12801540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53814214 eV

  energy without entropy =    -1007.53814214  energy(sigma->0) =    -1007.53814214


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




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


    POTLOK:  cpu time      0.5439: real time      0.5454
    SETDIJ:  cpu time      1.8844: real time      1.8891
    TRIAL :  cpu time      1.8628: real time      1.8681
    CORREC:  cpu time      2.7107: real time      2.7178
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1548: real time      7.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894223E-05  ( 0.7726476E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329409 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52826863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82585938
  PAW double counting   =     84651.47251339   -92084.91740289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12743331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53814403 eV

  energy without entropy =    -1007.53814403  energy(sigma->0) =    -1007.53814403


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




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


    POTLOK:  cpu time      0.4536: real time      0.4550
    SETDIJ:  cpu time      1.8853: real time      1.8900
    TRIAL :  cpu time      1.8682: real time      1.8735
    CORREC:  cpu time      2.7299: real time      2.7372
    CHARGE:  cpu time      0.1711: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      7.1093: real time      7.1284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892826E-05  ( 0.7942184E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329428 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52872141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82587747
  PAW double counting   =     84651.47261442   -92084.91765272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12685172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53814592 eV

  energy without entropy =    -1007.53814592  energy(sigma->0) =    -1007.53814592


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




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


    POTLOK:  cpu time      0.5378: real time      0.5394
    SETDIJ:  cpu time      1.9184: real time      1.9235
    TRIAL :  cpu time      1.9811: real time      1.9866
    CORREC:  cpu time      2.8182: real time      2.8258
    CHARGE:  cpu time      0.1806: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      7.4373: real time      7.4576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890658E-05  ( 0.8068839E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329447 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52917372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82589554
  PAW double counting   =     84651.47271399   -92084.91790079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12627088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53814781 eV

  energy without entropy =    -1007.53814781  energy(sigma->0) =    -1007.53814781


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




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


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8829: real time      1.8878
    TRIAL :  cpu time      1.8734: real time      1.8786
    CORREC:  cpu time      2.8434: real time      2.8509
    CHARGE:  cpu time      0.1911: real time      0.1916
    --------------------------------------------
      LOOP:  cpu time      7.2551: real time      7.2747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888766E-05  ( 0.8359025E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329467 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.52962559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82591360
  PAW double counting   =     84651.47281231   -92084.91814732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12569073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53814970 eV

  energy without entropy =    -1007.53814970  energy(sigma->0) =    -1007.53814970


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




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


    POTLOK:  cpu time      0.4826: real time      0.4838
    SETDIJ:  cpu time      1.8238: real time      1.8285
    TRIAL :  cpu time      1.8431: real time      1.8485
    CORREC:  cpu time      2.6955: real time      2.7023
    CHARGE:  cpu time      0.1506: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      6.9963: real time     12.5826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886467E-05  ( 0.8583640E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329486 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53007696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82593164
  PAW double counting   =     84651.47290953   -92084.91839247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12511136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53815159 eV

  energy without entropy =    -1007.53815159  energy(sigma->0) =    -1007.53815159


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




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


    POTLOK:  cpu time      0.4579: real time      0.4589
    SETDIJ:  cpu time      1.8955: real time      1.9004
    TRIAL :  cpu time      1.9718: real time      1.9773
    CORREC:  cpu time      2.8239: real time      2.8314
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.3056: real time      7.3256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884662E-05  ( 0.8720157E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329505 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53052794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82594967
  PAW double counting   =     84651.47300659   -92084.91863721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12453261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53815347 eV

  energy without entropy =    -1007.53815347  energy(sigma->0) =    -1007.53815347


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




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


    POTLOK:  cpu time      0.4762: real time      0.4774
    SETDIJ:  cpu time      1.8755: real time      1.8804
    TRIAL :  cpu time      1.8489: real time      1.8541
    CORREC:  cpu time      2.7726: real time      2.7798
    CHARGE:  cpu time      0.1582: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.1322: real time      7.1516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1882785E-05  ( 0.8956085E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329524 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53097847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82596768
  PAW double counting   =     84651.47310299   -92084.91888103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12395455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53815536 eV

  energy without entropy =    -1007.53815536  energy(sigma->0) =    -1007.53815536


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




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


    POTLOK:  cpu time      0.4765: real time      0.4779
    SETDIJ:  cpu time      1.8951: real time      1.8999
    TRIAL :  cpu time      2.1062: real time      2.1124
    CORREC:  cpu time      2.8840: real time      2.8913
    CHARGE:  cpu time      0.1935: real time      0.1944
    --------------------------------------------
      LOOP:  cpu time      7.5565: real time      7.5772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1879729E-05  ( 0.9203848E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329543 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53142827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82598566
  PAW double counting   =     84651.47319846   -92084.91912354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12337758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53815724 eV

  energy without entropy =    -1007.53815724  energy(sigma->0) =    -1007.53815724


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




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


    POTLOK:  cpu time      0.4927: real time      0.4939
    SETDIJ:  cpu time      1.8952: real time      1.9001
    TRIAL :  cpu time      2.1677: real time      2.1737
    CORREC:  cpu time      2.8440: real time      2.8514
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5519: real time      7.5721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877212E-05  ( 0.9571803E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329562 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53187747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82600362
  PAW double counting   =     84651.47329310   -92084.91936488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12280151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53815911 eV

  energy without entropy =    -1007.53815911  energy(sigma->0) =    -1007.53815911


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




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


    POTLOK:  cpu time      0.4557: real time      0.4570
    SETDIJ:  cpu time      1.8742: real time      1.8791
    TRIAL :  cpu time      1.9026: real time      1.9077
    CORREC:  cpu time      2.8530: real time      2.8604
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.2410: real time      7.2602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874199E-05  ( 0.9873253E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329582 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53232600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82602156
  PAW double counting   =     84651.47338685   -92084.91960496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12222646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53816099 eV

  energy without entropy =    -1007.53816099  energy(sigma->0) =    -1007.53816099


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      1.8664: real time      1.8712
    TRIAL :  cpu time      2.0606: real time      2.0663
    CORREC:  cpu time      2.8100: real time      2.8175
    CHARGE:  cpu time      0.1953: real time      0.1958
    --------------------------------------------
      LOOP:  cpu time      7.3912: real time      7.4112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870372E-05  ( 0.1009202E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329601 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53277361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82603946
  PAW double counting   =     84651.47347952   -92084.91984352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12165274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53816286 eV

  energy without entropy =    -1007.53816286  energy(sigma->0) =    -1007.53816286


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




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


    POTLOK:  cpu time      0.4812: real time      0.4823
    SETDIJ:  cpu time      1.8678: real time      1.8726
    TRIAL :  cpu time      1.9027: real time      1.9082
    CORREC:  cpu time      2.8092: real time      2.8166
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.2135: real time      7.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1867549E-05  ( 0.1066057E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329620 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53322054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82605733
  PAW double counting   =     84651.47357126   -92084.92008077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12108004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53816473 eV

  energy without entropy =    -1007.53816473  energy(sigma->0) =    -1007.53816473


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




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


    POTLOK:  cpu time      0.4671: real time      0.4685
    SETDIJ:  cpu time      1.8802: real time      1.8849
    TRIAL :  cpu time      1.8379: real time      1.8432
    CORREC:  cpu time      2.7379: real time      2.7451
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0756: real time      7.0947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864260E-05  ( 0.1108810E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329639 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53366673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82607518
  PAW double counting   =     84651.47366204   -92084.92031666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.12050845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53816659 eV

  energy without entropy =    -1007.53816659  energy(sigma->0) =    -1007.53816659


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




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


    POTLOK:  cpu time      0.4585: real time      0.4598
    SETDIJ:  cpu time      1.8710: real time      1.8759
    TRIAL :  cpu time      1.8719: real time      1.8770
    CORREC:  cpu time      2.8786: real time      2.8861
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.2503: real time      7.2699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1860913E-05  ( 0.1141206E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329658 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53411213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82609300
  PAW double counting   =     84651.47375185   -92084.92055119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11993801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53816845 eV

  energy without entropy =    -1007.53816845  energy(sigma->0) =    -1007.53816845


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




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


    POTLOK:  cpu time      0.4909: real time      0.4924
    SETDIJ:  cpu time      1.8504: real time      1.8552
    TRIAL :  cpu time      1.8980: real time      1.9033
    CORREC:  cpu time      2.7851: real time      2.7924
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.1847: real time      7.2041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1858265E-05  ( 0.1195993E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329677 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53455690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82611079
  PAW double counting   =     84651.47384079   -92084.92078450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11936851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53817031 eV

  energy without entropy =    -1007.53817031  energy(sigma->0) =    -1007.53817031


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




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


    POTLOK:  cpu time      0.4606: real time      0.4616
    SETDIJ:  cpu time      1.8729: real time      1.8778
    TRIAL :  cpu time      1.9403: real time      1.9458
    CORREC:  cpu time      2.8517: real time      2.8591
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.2777: real time      7.2972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1855951E-05  ( 0.1247089E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329696 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53500115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82612856
  PAW double counting   =     84651.47392888   -92084.92101667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11879982
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53817216 eV

  energy without entropy =    -1007.53817216  energy(sigma->0) =    -1007.53817216


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




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


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8609: real time      1.8658
    TRIAL :  cpu time      1.9497: real time      1.9552
    CORREC:  cpu time      2.8223: real time      2.8298
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.2422: real time      7.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854074E-05  ( 0.1289295E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329715 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53544498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82614632
  PAW double counting   =     84651.47401618   -92084.92124779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11823178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53817402 eV

  energy without entropy =    -1007.53817402  energy(sigma->0) =    -1007.53817402


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




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


    POTLOK:  cpu time      0.4586: real time      0.4600
    SETDIJ:  cpu time      1.8996: real time      1.9045
    TRIAL :  cpu time      1.8393: real time      1.8442
    CORREC:  cpu time      2.7920: real time      2.7994
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.1525: real time      7.1718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852633E-05  ( 0.1343434E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329734 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53588849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82616407
  PAW double counting   =     84651.47410274   -92084.92147795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11766427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53817587 eV

  energy without entropy =    -1007.53817587  energy(sigma->0) =    -1007.53817587


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




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


    POTLOK:  cpu time      0.5231: real time      0.5246
    SETDIJ:  cpu time      1.8694: real time      1.8743
    TRIAL :  cpu time      1.8811: real time      1.8864
    CORREC:  cpu time      2.7886: real time      2.7958
    CHARGE:  cpu time      0.1641: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.2270: real time      7.2468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1851382E-05  ( 0.1433883E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329753 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53633172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82618181
  PAW double counting   =     84651.47418862   -92084.92170725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11709721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53817772 eV

  energy without entropy =    -1007.53817772  energy(sigma->0) =    -1007.53817772


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.9095: real time      1.9145
    TRIAL :  cpu time      2.0640: real time      2.0697
    CORREC:  cpu time      2.7613: real time      2.7685
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.3529: real time      7.3728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850058E-05  ( 0.1450408E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329771 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53677472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82619954
  PAW double counting   =     84651.47427392   -92084.92193580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11653054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53817957 eV

  energy without entropy =    -1007.53817957  energy(sigma->0) =    -1007.53817957


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




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


    POTLOK:  cpu time      0.4593: real time      0.4607
    SETDIJ:  cpu time      1.8928: real time      1.8975
    TRIAL :  cpu time      1.9592: real time      1.9647
    CORREC:  cpu time      2.7581: real time      2.7654
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.2217: real time      7.2413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1847802E-05  ( 0.1555060E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329790 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53721714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82621725
  PAW double counting   =     84651.47435842   -92084.92216325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11596472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53818142 eV

  energy without entropy =    -1007.53818142  energy(sigma->0) =    -1007.53818142


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




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


    POTLOK:  cpu time      0.4617: real time      0.4631
    SETDIJ:  cpu time      1.8597: real time      1.8646
    TRIAL :  cpu time      1.8411: real time      1.8461
    CORREC:  cpu time      2.8030: real time      2.8104
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.1298: real time      7.1487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1845867E-05  ( 0.1637495E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329809 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53765916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82623494
  PAW double counting   =     84651.47444222   -92084.92238977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11539953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53818327 eV

  energy without entropy =    -1007.53818327  energy(sigma->0) =    -1007.53818327


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




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


    POTLOK:  cpu time      0.5281: real time      0.5296
    SETDIJ:  cpu time      1.8864: real time      1.8913
    TRIAL :  cpu time      1.9287: real time      1.9340
    CORREC:  cpu time      2.7846: real time      2.7919
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2806: real time      7.3003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844426E-05  ( 0.1672002E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329828 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53810087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82625262
  PAW double counting   =     84651.47452536   -92084.92261542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11483483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53818511 eV

  energy without entropy =    -1007.53818511  energy(sigma->0) =    -1007.53818511


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




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


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.9159: real time      1.9209
    TRIAL :  cpu time      1.9596: real time      1.9651
    CORREC:  cpu time      2.7814: real time      2.7887
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.2746: real time      7.2939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843422E-05  ( 0.1766148E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329847 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53854234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82627030
  PAW double counting   =     84651.47460785   -92084.92284026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11427053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53818695 eV

  energy without entropy =    -1007.53818695  energy(sigma->0) =    -1007.53818695


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




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


    POTLOK:  cpu time      0.4738: real time      0.4749
    SETDIJ:  cpu time      1.8728: real time      1.8778
    TRIAL :  cpu time      1.9029: real time      1.9083
    CORREC:  cpu time      2.8619: real time      2.8694
    CHARGE:  cpu time      0.1840: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      7.2965: real time      7.3162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842491E-05  ( 0.1904211E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329866 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53898363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82628796
  PAW double counting   =     84651.47468972   -92084.92306435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11370654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53818880 eV

  energy without entropy =    -1007.53818880  energy(sigma->0) =    -1007.53818880


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




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


    POTLOK:  cpu time      0.4969: real time      0.4983
    SETDIJ:  cpu time      1.8639: real time      1.8688
    TRIAL :  cpu time      2.0817: real time      2.0875
    CORREC:  cpu time      2.8095: real time      2.8169
    CHARGE:  cpu time      0.1606: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.4135: real time      7.4338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841734E-05  ( 0.1996722E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329885 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53942479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82630563
  PAW double counting   =     84651.47477102   -92084.92328773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11314279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53819064 eV

  energy without entropy =    -1007.53819064  energy(sigma->0) =    -1007.53819064


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




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


    POTLOK:  cpu time      0.5419: real time      0.5432
    SETDIJ:  cpu time      1.9406: real time      1.9457
    TRIAL :  cpu time      1.9169: real time      1.9224
    CORREC:  cpu time      2.7669: real time      2.7742
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.3312: real time      7.3507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841297E-05  ( 0.2003609E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329904 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.53986588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82632330
  PAW double counting   =     84651.47485175   -92084.92351045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11257922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53819248 eV

  energy without entropy =    -1007.53819248  energy(sigma->0) =    -1007.53819248


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




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


    POTLOK:  cpu time      0.4632: real time      0.4646
    SETDIJ:  cpu time      1.8673: real time      1.8720
    TRIAL :  cpu time      1.9083: real time      1.9137
    CORREC:  cpu time      2.7479: real time      2.7552
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.1403: real time      7.1594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841268E-05  ( 0.2223364E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329923 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54030694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82634096
  PAW double counting   =     84651.47493194   -92084.92373255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11201576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53819432 eV

  energy without entropy =    -1007.53819432  energy(sigma->0) =    -1007.53819432


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




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


    POTLOK:  cpu time      0.5216: real time      0.5231
    SETDIJ:  cpu time      1.9204: real time      1.9254
    TRIAL :  cpu time      1.9033: real time      1.9087
    CORREC:  cpu time      2.8008: real time      2.8078
    CHARGE:  cpu time      0.1507: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.2975: real time      7.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839740E-05  ( 0.2334976E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329942 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54074777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82635862
  PAW double counting   =     84651.47501206   -92084.92395446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11145264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53819616 eV

  energy without entropy =    -1007.53819616  energy(sigma->0) =    -1007.53819616


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




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


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8364: real time      1.8412
    TRIAL :  cpu time      1.8382: real time      1.8435
    CORREC:  cpu time      2.7193: real time      2.7261
    CHARGE:  cpu time      0.1514: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0064: real time      7.0251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1838518E-05  ( 0.2483640E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329960 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54118835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82637626
  PAW double counting   =     84651.47509177   -92084.92417579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11088991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53819800 eV

  energy without entropy =    -1007.53819800  energy(sigma->0) =    -1007.53819800


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




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


    POTLOK:  cpu time      0.4901: real time      0.4913
    SETDIJ:  cpu time      1.9970: real time      2.0021
    TRIAL :  cpu time      1.9124: real time      1.9178
    CORREC:  cpu time      2.8149: real time      2.8223
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.3714: real time      7.3915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1837107E-05  ( 0.2724432E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329979 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54162862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82639390
  PAW double counting   =     84651.47517099   -92084.92439647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.11032766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53819984 eV

  energy without entropy =    -1007.53819984  energy(sigma->0) =    -1007.53819984


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




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


    POTLOK:  cpu time      0.4801: real time      0.4812
    SETDIJ:  cpu time      1.8849: real time      1.8899
    TRIAL :  cpu time      1.8704: real time      1.8758
    CORREC:  cpu time      2.8010: real time      2.8083
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.1897: real time      7.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1836132E-05  ( 0.2766202E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2329998 magnetization       0.0256279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54206873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82641152
  PAW double counting   =     84651.47524980   -92084.92461660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10976570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53820167 eV

  energy without entropy =    -1007.53820167  energy(sigma->0) =    -1007.53820167


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




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


    POTLOK:  cpu time      0.4678: real time      0.4692
    SETDIJ:  cpu time      1.8823: real time      1.8872
    TRIAL :  cpu time      1.9717: real time      1.9772
    CORREC:  cpu time      2.7411: real time      2.7480
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.2156: real time      7.2350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835753E-05  ( 0.3088475E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330017 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54250875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82642915
  PAW double counting   =     84651.47532820   -92084.92483623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10920390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53820351 eV

  energy without entropy =    -1007.53820351  energy(sigma->0) =    -1007.53820351


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




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


    POTLOK:  cpu time      0.4609: real time      0.4623
    SETDIJ:  cpu time      1.8867: real time      1.8916
    TRIAL :  cpu time      1.8397: real time      1.8450
    CORREC:  cpu time      2.7331: real time      2.7400
    CHARGE:  cpu time      0.1513: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0731: real time      7.0922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1834836E-05  ( 0.3164776E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330036 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54294855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82644677
  PAW double counting   =     84651.47540655   -92084.92505577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10864238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53820534 eV

  energy without entropy =    -1007.53820534  energy(sigma->0) =    -1007.53820534


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




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


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8989: real time      1.9039
    TRIAL :  cpu time      1.9706: real time      1.9761
    CORREC:  cpu time      2.8281: real time      2.8357
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.3123: real time      7.3320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833891E-05  ( 0.3452727E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330055 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54338809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82646437
  PAW double counting   =     84651.47548457   -92084.92527483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10808123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53820718 eV

  energy without entropy =    -1007.53820718  energy(sigma->0) =    -1007.53820718


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




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


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8835: real time      1.8884
    TRIAL :  cpu time      1.8762: real time      1.8815
    CORREC:  cpu time      2.7561: real time      2.7633
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.1289: real time      7.1479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833148E-05  ( 0.3955673E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330073 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54382745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82648197
  PAW double counting   =     84651.47556226   -92084.92549348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10752034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53820901 eV

  energy without entropy =    -1007.53820901  energy(sigma->0) =    -1007.53820901


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




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


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.8774: real time      1.8824
    TRIAL :  cpu time      1.9146: real time      1.9199
    CORREC:  cpu time      2.8077: real time      2.8151
    CHARGE:  cpu time      0.1590: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.2208: real time      7.2404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831446E-05  ( 0.4611918E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330092 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54426652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82649955
  PAW double counting   =     84651.47564086   -92084.92571301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10695975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53821084 eV

  energy without entropy =    -1007.53821084  energy(sigma->0) =    -1007.53821084


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




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


    POTLOK:  cpu time      0.5348: real time      0.5363
    SETDIJ:  cpu time      1.8765: real time      1.8814
    TRIAL :  cpu time      2.1076: real time      2.1135
    CORREC:  cpu time      2.8558: real time      2.8633
    CHARGE:  cpu time      0.1883: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time      7.5639: real time      7.5845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829263E-05  ( 0.5372467E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330111 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54470510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82651711
  PAW double counting   =     84651.47571946   -92084.92593236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10639981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53821267 eV

  energy without entropy =    -1007.53821267  energy(sigma->0) =    -1007.53821267


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




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


    POTLOK:  cpu time      0.4765: real time      0.4776
    SETDIJ:  cpu time      1.8672: real time      1.8720
    TRIAL :  cpu time      2.2038: real time      2.2098
    CORREC:  cpu time      2.8476: real time      2.8551
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.5580: real time      7.5781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1827866E-05  ( 0.5696779E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330130 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54514339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82653465
  PAW double counting   =     84651.47579811   -92084.92615166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10584024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53821450 eV

  energy without entropy =    -1007.53821450  energy(sigma->0) =    -1007.53821450


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




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


    POTLOK:  cpu time      0.4895: real time      0.4909
    SETDIJ:  cpu time      1.8815: real time      1.8865
    TRIAL :  cpu time      1.8578: real time      1.8630
    CORREC:  cpu time      2.7864: real time      2.7934
    CHARGE:  cpu time      0.1629: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.1788: real time      7.1986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1826993E-05  ( 0.6385373E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330148 magnetization       0.0256280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54558149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82655218
  PAW double counting   =     84651.47587682   -92084.92637094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10528093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53821633 eV

  energy without entropy =    -1007.53821633  energy(sigma->0) =    -1007.53821633


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




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


    POTLOK:  cpu time      0.4659: real time      0.4670
    SETDIJ:  cpu time      1.8660: real time      1.8708
    TRIAL :  cpu time      1.8837: real time      1.8890
    CORREC:  cpu time      2.7890: real time      2.7963
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.1570: real time      7.1761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1826222E-05  ( 0.7875412E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330167 magnetization       0.0256281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54601943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82656970
  PAW double counting   =     84651.47595553   -92084.92659016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10472182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53821815 eV

  energy without entropy =    -1007.53821815  energy(sigma->0) =    -1007.53821815


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




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


    POTLOK:  cpu time      0.4830: real time      0.4841
    SETDIJ:  cpu time      1.8616: real time      1.8665
    TRIAL :  cpu time      1.8416: real time      1.8469
    CORREC:  cpu time      2.7558: real time      2.7630
    CHARGE:  cpu time      0.1604: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.1036: real time      7.1226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825480E-05  ( 0.9096277E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330186 magnetization       0.0256281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54645725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82658722
  PAW double counting   =     84651.47603418   -92084.92680925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10416291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53821998 eV

  energy without entropy =    -1007.53821998  energy(sigma->0) =    -1007.53821998


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




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


    POTLOK:  cpu time      0.5428: real time      0.5441
    SETDIJ:  cpu time      1.8434: real time      1.8482
    TRIAL :  cpu time      1.8768: real time      1.8822
    CORREC:  cpu time      2.8315: real time      2.8389
    CHARGE:  cpu time      0.1958: real time      0.1962
    --------------------------------------------
      LOOP:  cpu time      7.2912: real time      7.3108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825058E-05  ( 0.9637708E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330205 magnetization       0.0256281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54689499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82660473
  PAW double counting   =     84651.47611275   -92084.92702822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10360410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53822180 eV

  energy without entropy =    -1007.53822180  energy(sigma->0) =    -1007.53822180


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




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


    POTLOK:  cpu time      0.5134: real time      0.5148
    SETDIJ:  cpu time      1.8898: real time      1.8948
    TRIAL :  cpu time      1.8404: real time      1.8457
    CORREC:  cpu time      2.7527: real time      2.7597
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.1558: real time      7.1750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1824286E-05  ( 0.1109520E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330223 magnetization       0.0256281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54733254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82662223
  PAW double counting   =     84651.47619110   -92084.92724687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10304558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53822363 eV

  energy without entropy =    -1007.53822363  energy(sigma->0) =    -1007.53822363


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




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


    POTLOK:  cpu time      0.4742: real time      0.4756
    SETDIJ:  cpu time      1.8614: real time      1.8663
    TRIAL :  cpu time      1.8596: real time      1.8648
    CORREC:  cpu time      2.8451: real time      2.8522
    CHARGE:  cpu time      0.1512: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.1928: real time      7.2122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823821E-05  ( 0.1327691E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330242 magnetization       0.0256281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54776998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82663973
  PAW double counting   =     84651.47626927   -92084.92746528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10248722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53822545 eV

  energy without entropy =    -1007.53822545  energy(sigma->0) =    -1007.53822545


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




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


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.8625: real time      1.8674
    TRIAL :  cpu time      1.8730: real time      1.8782
    CORREC:  cpu time      2.7426: real time      2.7498
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.1012: real time      7.1203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822875E-05  ( 0.1877706E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330261 magnetization       0.0256282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54820720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82665722
  PAW double counting   =     84651.47634713   -92084.92768326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10192920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53822727 eV

  energy without entropy =    -1007.53822727  energy(sigma->0) =    -1007.53822727


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




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


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.8699: real time      1.8747
    TRIAL :  cpu time      1.8582: real time      1.8634
    CORREC:  cpu time      3.0025: real time      3.0103
    CHARGE:  cpu time      0.1799: real time      0.1803
    --------------------------------------------
      LOOP:  cpu time      7.3727: real time      7.3925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820037E-05  ( 0.1962311E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330279 magnetization       0.0256282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54864372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82667468
  PAW double counting   =     84651.47642436   -92084.92790029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10137215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53822909 eV

  energy without entropy =    -1007.53822909  energy(sigma->0) =    -1007.53822909


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




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


    POTLOK:  cpu time      0.4874: real time      0.4888
    SETDIJ:  cpu time      1.8773: real time      1.8822
    TRIAL :  cpu time      1.8889: real time      1.8940
    CORREC:  cpu time      2.7483: real time      2.7555
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.1626: real time      7.1817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818029E-05  ( 0.2428163E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330298 magnetization       0.0256282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54907970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82669211
  PAW double counting   =     84651.47650103   -92084.92811651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10081587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53823091 eV

  energy without entropy =    -1007.53823091  energy(sigma->0) =    -1007.53823091


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




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


    POTLOK:  cpu time      0.4861: real time      0.4874
    SETDIJ:  cpu time      1.8430: real time      1.8478
    TRIAL :  cpu time      1.8646: real time      1.8698
    CORREC:  cpu time      2.7857: real time      2.7927
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.1392: real time      7.1585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816268E-05  ( 0.6354153E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330316 magnetization       0.0256282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54951523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82670953
  PAW double counting   =     84651.47657718   -92084.92833199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.10026025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53823273 eV

  energy without entropy =    -1007.53823273  energy(sigma->0) =    -1007.53823273


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




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


    POTLOK:  cpu time      0.5090: real time      0.5105
    SETDIJ:  cpu time      1.9122: real time      1.9172
    TRIAL :  cpu time      1.8629: real time      1.8682
    CORREC:  cpu time      2.7443: real time      2.7515
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.1805: real time      7.2001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1814638E-05  ( 0.4641454E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330335 magnetization       0.0256283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.54995037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82672693
  PAW double counting   =     84651.47665283   -92084.92854678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09970518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53823454 eV

  energy without entropy =    -1007.53823454  energy(sigma->0) =    -1007.53823454


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.9011: real time      1.9060
    TRIAL :  cpu time      1.8396: real time      1.8449
    CORREC:  cpu time      2.7887: real time      2.7961
    CHARGE:  cpu time      0.1878: real time      0.1883
    --------------------------------------------
      LOOP:  cpu time      7.1804: real time      7.2000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1813474E-05  ( 0.5608502E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330354 magnetization       0.0256283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55038516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82674431
  PAW double counting   =     84651.47672798   -92084.92876089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09915063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53823636 eV

  energy without entropy =    -1007.53823636  energy(sigma->0) =    -1007.53823636


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




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


    POTLOK:  cpu time      0.5427: real time      0.5440
    SETDIJ:  cpu time      1.8585: real time      1.8634
    TRIAL :  cpu time      2.0715: real time      2.0773
    CORREC:  cpu time      2.9204: real time      2.9281
    CHARGE:  cpu time      0.1863: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      7.5806: real time      7.6007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1812412E-05  ( 0.1772415E-01)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330372 magnetization       0.0256283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55081966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82676168
  PAW double counting   =     84651.47680265   -92084.92897436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09859651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53823817 eV

  energy without entropy =    -1007.53823817  energy(sigma->0) =    -1007.53823817


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




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


    POTLOK:  cpu time      0.4833: real time      0.4848
    SETDIJ:  cpu time      1.8769: real time      1.8818
    TRIAL :  cpu time      1.8711: real time      1.8764
    CORREC:  cpu time      2.7889: real time      2.7962
    CHARGE:  cpu time      0.1851: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time      7.2061: real time      7.2260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811495E-05  ( 0.2342919E-01)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330391 magnetization       0.0256283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55125392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82677905
  PAW double counting   =     84651.47687683   -92084.92918720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09804276
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53823998 eV

  energy without entropy =    -1007.53823998  energy(sigma->0) =    -1007.53823998


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




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


    POTLOK:  cpu time      0.5389: real time      0.5402
    SETDIJ:  cpu time      1.9435: real time      1.9485
    TRIAL :  cpu time      1.8929: real time      1.8983
    CORREC:  cpu time      2.8124: real time      2.8198
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.3407: real time      7.3603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810811E-05  ( 0.4503903E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330409 magnetization       0.0256283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55168798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82679640
  PAW double counting   =     84651.47695056   -92084.92939947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09748933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53824179 eV

  energy without entropy =    -1007.53824179  energy(sigma->0) =    -1007.53824179


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




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


    POTLOK:  cpu time      0.4618: real time      0.4633
    SETDIJ:  cpu time      1.8699: real time      1.8746
    TRIAL :  cpu time      1.8408: real time      1.8461
    CORREC:  cpu time      2.7829: real time      2.7902
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.1276: real time      7.1470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810375E-05  ( 0.7731653E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330428 magnetization       0.0256284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55212187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82681375
  PAW double counting   =     84651.47702385   -92084.92961118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09693618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53824360 eV

  energy without entropy =    -1007.53824360  energy(sigma->0) =    -1007.53824360


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




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


    POTLOK:  cpu time      0.5251: real time      0.5266
    SETDIJ:  cpu time      1.8961: real time      1.9010
    TRIAL :  cpu time      2.0606: real time      2.0663
    CORREC:  cpu time      2.7914: real time      2.7987
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.4262: real time      7.4463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809851E-05  ( 0.6585815E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330446 magnetization       0.0256284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55255561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82683110
  PAW double counting   =     84651.47709672   -92084.92982238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09638327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53824541 eV

  energy without entropy =    -1007.53824541  energy(sigma->0) =    -1007.53824541


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8876: real time      1.8925
    TRIAL :  cpu time      1.9692: real time      1.9747
    CORREC:  cpu time      2.7706: real time      2.7779
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.2551: real time      7.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809574E-05  ( 0.3126705E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330465 magnetization       0.0256284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55298925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82684844
  PAW double counting   =     84651.47716917   -92084.93003306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09583055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53824722 eV

  energy without entropy =    -1007.53824722  energy(sigma->0) =    -1007.53824722


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.5461: real time      0.5474
    SETDIJ:  cpu time      1.8798: real time      1.8847
    TRIAL :  cpu time      1.8821: real time      1.8874
    CORREC:  cpu time      2.8005: real time      2.8079
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2613: real time      7.2810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809560E-05  ( 0.2638184E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330484 magnetization       0.0256284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55342281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82686577
  PAW double counting   =     84651.47724120   -92084.93024325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09527798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53824903 eV

  energy without entropy =    -1007.53824903  energy(sigma->0) =    -1007.53824903


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4651
    SETDIJ:  cpu time      1.8767: real time      1.8816
    TRIAL :  cpu time      1.8419: real time      1.8469
    CORREC:  cpu time      2.7405: real time      2.7477
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0749: real time      7.0941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809516E-05  ( 0.3150754E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330502 magnetization       0.0256285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55385632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82688311
  PAW double counting   =     84651.47731282   -92084.93045296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09472553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53825084 eV

  energy without entropy =    -1007.53825084  energy(sigma->0) =    -1007.53825084


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4756
    SETDIJ:  cpu time      1.9524: real time      1.9575
    TRIAL :  cpu time      1.9349: real time      1.9402
    CORREC:  cpu time      2.8079: real time      2.8156
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.3415: real time      7.3616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809458E-05  ( 0.1599300E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330521 magnetization       0.0256285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55428980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82690045
  PAW double counting   =     84651.47738404   -92084.93066220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09417317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53825265 eV

  energy without entropy =    -1007.53825265  energy(sigma->0) =    -1007.53825265


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4887: real time      0.4899
    SETDIJ:  cpu time      1.8876: real time      1.8925
    TRIAL :  cpu time      1.8977: real time      1.9030
    CORREC:  cpu time      2.8490: real time      2.8565
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.2948: real time      7.3143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809152E-05  ( 0.1375000E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330539 magnetization       0.0256285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55472311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82691778
  PAW double counting   =     84651.47745473   -92084.93087079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09362110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53825446 eV

  energy without entropy =    -1007.53825446  energy(sigma->0) =    -1007.53825446


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4737: real time      0.4748
    SETDIJ:  cpu time      1.8890: real time      1.8939
    TRIAL :  cpu time      2.1408: real time      2.1470
    CORREC:  cpu time      2.8583: real time      2.8655
    CHARGE:  cpu time      0.1836: real time      0.1843
    --------------------------------------------
      LOOP:  cpu time      7.5463: real time      7.5669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808978E-05  ( 0.1364365E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330558 magnetization       0.0256286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55515631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82693511
  PAW double counting   =     84651.47752494   -92084.93107881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09306922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53825627 eV

  energy without entropy =    -1007.53825627  energy(sigma->0) =    -1007.53825627


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4868
    SETDIJ:  cpu time      1.9261: real time      1.9313
    TRIAL :  cpu time      2.1008: real time      2.1067
    CORREC:  cpu time      2.7433: real time      2.7505
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.4098: real time      7.4299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808192E-05  ( 0.1189365E-02)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330576 magnetization       0.0256286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55558928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82695243
  PAW double counting   =     84651.47759459   -92084.93128613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09251771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53825808 eV

  energy without entropy =    -1007.53825808  energy(sigma->0) =    -1007.53825808


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.5427: real time      0.5442
    SETDIJ:  cpu time      2.1983: real time      2.2040
    TRIAL :  cpu time      1.9532: real time      1.9587
    CORREC:  cpu time      2.8485: real time      2.8559
    CHARGE:  cpu time      0.1832: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      7.7271: real time      7.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807726E-05  ( 0.8482733E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330595 magnetization       0.0256286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55602209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82696975
  PAW double counting   =     84651.47766372   -92084.93149281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09196648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53825988 eV

  energy without entropy =    -1007.53825988  energy(sigma->0) =    -1007.53825988


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4865: real time      0.4877
    SETDIJ:  cpu time      1.9009: real time      1.9059
    TRIAL :  cpu time      1.8830: real time      1.8882
    CORREC:  cpu time      2.7625: real time      2.7697
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.1858: real time      7.2053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807624E-05  ( 0.8793357E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330613 magnetization       0.0256286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55645477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82698706
  PAW double counting   =     84651.47773235   -92084.93169888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09141548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53826169 eV

  energy without entropy =    -1007.53826169  energy(sigma->0) =    -1007.53826169


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8853: real time      1.8902
    TRIAL :  cpu time      1.8687: real time      1.8740
    CORREC:  cpu time      2.7679: real time      2.7752
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.1418: real time      7.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806620E-05  ( 0.7291522E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330632 magnetization       0.0256287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55688717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82700436
  PAW double counting   =     84651.47780037   -92084.93190419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09086490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53826350 eV

  energy without entropy =    -1007.53826350  energy(sigma->0) =    -1007.53826350


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4628
    SETDIJ:  cpu time      1.8791: real time      1.8838
    TRIAL :  cpu time      1.8418: real time      1.8470
    CORREC:  cpu time      2.8039: real time      2.8113
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.1393: real time      7.1585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805442E-05  ( 0.6277555E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330651 magnetization       0.0256287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55731920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82702165
  PAW double counting   =     84651.47786773   -92084.93210863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.09031489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53826530 eV

  energy without entropy =    -1007.53826530  energy(sigma->0) =    -1007.53826530


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4637
    SETDIJ:  cpu time      1.8736: real time      1.8785
    TRIAL :  cpu time      2.0988: real time      2.1046
    CORREC:  cpu time      2.8557: real time      2.8631
    CHARGE:  cpu time      0.1920: real time      0.1924
    --------------------------------------------
      LOOP:  cpu time      7.4832: real time      7.5036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804641E-05  ( 0.5964447E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330669 magnetization       0.0256287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55775093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82703893
  PAW double counting   =     84651.47793450   -92084.93231232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08976531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53826711 eV

  energy without entropy =    -1007.53826711  energy(sigma->0) =    -1007.53826711


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4897: real time      0.4908
    SETDIJ:  cpu time      1.8753: real time      1.8802
    TRIAL :  cpu time      2.1968: real time      2.2029
    CORREC:  cpu time      2.8211: real time      2.8285
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5355: real time      7.5555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803899E-05  ( 0.5076549E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330688 magnetization       0.0256287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55818244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82705620
  PAW double counting   =     84651.47800070   -92084.93251529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08921611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53826891 eV

  energy without entropy =    -1007.53826891  energy(sigma->0) =    -1007.53826891


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4613
    SETDIJ:  cpu time      1.8784: real time      1.8833
    TRIAL :  cpu time      1.9469: real time      1.9525
    CORREC:  cpu time      2.7366: real time      2.7435
    CHARGE:  cpu time      0.1579: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.1812: real time      7.2007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803463E-05  ( 0.4758373E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330706 magnetization       0.0256288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55861374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82707346
  PAW double counting   =     84651.47806635   -92084.93271759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08866723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53827071 eV

  energy without entropy =    -1007.53827071  energy(sigma->0) =    -1007.53827071


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.5100: real time      0.5112
    SETDIJ:  cpu time      1.8866: real time      1.8915
    TRIAL :  cpu time      1.8435: real time      1.8488
    CORREC:  cpu time      2.7312: real time      2.7383
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.1289: real time      7.1479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803055E-05  ( 0.4078971E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330725 magnetization       0.0256288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55904489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82709071
  PAW double counting   =     84651.47813148   -92084.93291924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08811861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53827252 eV

  energy without entropy =    -1007.53827252  energy(sigma->0) =    -1007.53827252


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4969: real time      0.4980
    SETDIJ:  cpu time      1.9103: real time      1.9153
    TRIAL :  cpu time      2.0018: real time      2.0074
    CORREC:  cpu time      2.7670: real time      2.7742
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.3446: real time      7.3643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802953E-05  ( 0.3804744E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330743 magnetization       0.0256288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55947591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82710797
  PAW double counting   =     84651.47819611   -92084.93312030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08757022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53827432 eV

  energy without entropy =    -1007.53827432  energy(sigma->0) =    -1007.53827432


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.8811: real time      1.8861
    TRIAL :  cpu time      1.9619: real time      1.9674
    CORREC:  cpu time      2.8056: real time      2.8130
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.2623: real time      7.2820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802851E-05  ( 0.3368007E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330762 magnetization       0.0256288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.55990684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82712522
  PAW double counting   =     84651.47826024   -92084.93332077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08702200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53827612 eV

  energy without entropy =    -1007.53827612  energy(sigma->0) =    -1007.53827612


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4660
    SETDIJ:  cpu time      1.8756: real time      1.8805
    TRIAL :  cpu time      2.0347: real time      2.0404
    CORREC:  cpu time      2.7656: real time      2.7726
    CHARGE:  cpu time      0.1776: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time      7.3190: real time      7.3390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802997E-05  ( 0.3055043E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330780 magnetization       0.0256289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56033772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82714247
  PAW double counting   =     84651.47832390   -92084.93352070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08647391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53827793 eV

  energy without entropy =    -1007.53827793  energy(sigma->0) =    -1007.53827793


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4675
    SETDIJ:  cpu time      1.8743: real time      1.8792
    TRIAL :  cpu time      1.8556: real time      1.8608
    CORREC:  cpu time      2.7632: real time      2.7706
    CHARGE:  cpu time      0.1715: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      7.1323: real time      7.1514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803230E-05  ( 0.2875406E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330799 magnetization       0.0256289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56076856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82715972
  PAW double counting   =     84651.47838711   -92084.93372011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08592591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53827973 eV

  energy without entropy =    -1007.53827973  energy(sigma->0) =    -1007.53827973


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.5492: real time      0.5505
    SETDIJ:  cpu time      1.8639: real time      1.8688
    TRIAL :  cpu time      1.9278: real time      1.9332
    CORREC:  cpu time      2.7946: real time      2.8019
    CHARGE:  cpu time      0.1783: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      7.3148: real time      7.3345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802968E-05  ( 0.2697933E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330817 magnetization       0.0256289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56119924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82717696
  PAW double counting   =     84651.47845061   -92084.93391978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08537811
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53828153 eV

  energy without entropy =    -1007.53828153  energy(sigma->0) =    -1007.53828153


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4826
    SETDIJ:  cpu time      1.8836: real time      1.8885
    TRIAL :  cpu time      1.8449: real time      1.8498
    CORREC:  cpu time      2.7576: real time      2.7649
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.1351: real time      7.1543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802386E-05  ( 0.2438315E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330836 magnetization       0.0256289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56162968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82719419
  PAW double counting   =     84651.47851389   -92084.93411912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08483065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53828334 eV

  energy without entropy =    -1007.53828334  energy(sigma->0) =    -1007.53828334


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4639
    SETDIJ:  cpu time      1.8693: real time      1.8742
    TRIAL :  cpu time      1.8654: real time      1.8732
    CORREC:  cpu time      2.8110: real time      2.8181
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.1635: real time      7.1851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802240E-05  ( 0.2260370E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330854 magnetization       0.0256290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56205996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82721141
  PAW double counting   =     84651.47857697   -92084.93431818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08428342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53828514 eV

  energy without entropy =    -1007.53828514  energy(sigma->0) =    -1007.53828514


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4807: real time      0.4821
    SETDIJ:  cpu time      1.8859: real time      1.8908
    TRIAL :  cpu time      1.8856: real time      1.8910
    CORREC:  cpu time      2.7462: real time      2.7531
    CHARGE:  cpu time      0.1510: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.1502: real time      7.1699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802182E-05  ( 0.2109205E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330873 magnetization       0.0256290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56249012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82722863
  PAW double counting   =     84651.47863985   -92084.93451696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08373637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53828694 eV

  energy without entropy =    -1007.53828694  energy(sigma->0) =    -1007.53828694


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4721: real time      0.4732
    SETDIJ:  cpu time      1.8792: real time      1.8841
    TRIAL :  cpu time      2.1004: real time      2.1063
    CORREC:  cpu time      2.9537: real time      2.9614
    CHARGE:  cpu time      0.1769: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      7.5832: real time      7.6036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802182E-05  ( 0.1986085E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330891 magnetization       0.0256290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56292018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82724584
  PAW double counting   =     84651.47870250   -92084.93471546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08318948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53828874 eV

  energy without entropy =    -1007.53828874  energy(sigma->0) =    -1007.53828874


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4805
    SETDIJ:  cpu time      1.8679: real time      1.8727
    TRIAL :  cpu time      1.9400: real time      1.9455
    CORREC:  cpu time      2.7570: real time      2.7640
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.2160: real time      7.2353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802226E-05  ( 0.1818701E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330910 magnetization       0.0256290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56335016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82726305
  PAW double counting   =     84651.47876492   -92084.93491366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08264274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53829054 eV

  energy without entropy =    -1007.53829054  energy(sigma->0) =    -1007.53829054


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4923: real time      0.4938
    SETDIJ:  cpu time      1.8986: real time      1.9035
    TRIAL :  cpu time      1.9461: real time      1.9517
    CORREC:  cpu time      2.8099: real time      2.8173
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.2997: real time      7.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802473E-05  ( 0.1690807E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330928 magnetization       0.0256291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56378007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82728026
  PAW double counting   =     84651.47882708   -92084.93511155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08209610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53829235 eV

  energy without entropy =    -1007.53829235  energy(sigma->0) =    -1007.53829235


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.9426: real time      1.9477
    TRIAL :  cpu time      1.9373: real time      1.9428
    CORREC:  cpu time      2.7567: real time      2.7640
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.2519: real time      7.2715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802138E-05  ( 0.1596054E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330947 magnetization       0.0256291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56420978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82729746
  PAW double counting   =     84651.47888888   -92084.93530897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08154978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53829415 eV

  energy without entropy =    -1007.53829415  energy(sigma->0) =    -1007.53829415


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4625
    SETDIJ:  cpu time      1.8801: real time      1.8848
    TRIAL :  cpu time      1.8659: real time      1.8712
    CORREC:  cpu time      2.7914: real time      2.7987
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1513: real time      7.1705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802051E-05  ( 0.1493605E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330965 magnetization       0.0256291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56463936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82731466
  PAW double counting   =     84651.47895035   -92084.93550597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08100366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53829595 eV

  energy without entropy =    -1007.53829595  energy(sigma->0) =    -1007.53829595


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4660
    SETDIJ:  cpu time      1.8631: real time      1.8680
    TRIAL :  cpu time      1.9381: real time      1.9437
    CORREC:  cpu time      2.7915: real time      2.7985
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2104: real time      7.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802080E-05  ( 0.1374375E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2330983 magnetization       0.0256291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56506883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82733185
  PAW double counting   =     84651.47901148   -92084.93570256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.08045772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53829775 eV

  energy without entropy =    -1007.53829775  energy(sigma->0) =    -1007.53829775


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4647
    SETDIJ:  cpu time      1.9202: real time      1.9252
    TRIAL :  cpu time      1.9515: real time      1.9574
    CORREC:  cpu time      2.7585: real time      2.7658
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.2597: real time      7.2797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802371E-05  ( 0.1302746E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331002 magnetization       0.0256292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56549823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82734904
  PAW double counting   =     84651.47907228   -92084.93589875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07991192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53829955 eV

  energy without entropy =    -1007.53829955  energy(sigma->0) =    -1007.53829955


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




--------------------------------------- Iteration      2( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4896: real time      0.4908
    SETDIJ:  cpu time      1.8729: real time      1.8778
    TRIAL :  cpu time      1.9136: real time      1.9191
    CORREC:  cpu time      2.7895: real time      2.7968
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.2187: real time      7.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802604E-05  ( 0.1238307E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331020 magnetization       0.0256292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56592758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82736622
  PAW double counting   =     84651.47913273   -92084.93609454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07936622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53830136 eV

  energy without entropy =    -1007.53830136  energy(sigma->0) =    -1007.53830136


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




--------------------------------------- Iteration      2( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.9054: real time      1.9103
    TRIAL :  cpu time      1.8908: real time      1.8961
    CORREC:  cpu time      2.8110: real time      2.8183
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.2335: real time      7.2530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802910E-05  ( 0.1154248E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331039 magnetization       0.0256292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56635690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82738341
  PAW double counting   =     84651.47919284   -92084.93628994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07882060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53830316 eV

  energy without entropy =    -1007.53830316  energy(sigma->0) =    -1007.53830316


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




--------------------------------------- Iteration      2( 153)  ---------------------------------------


    POTLOK:  cpu time      0.5351: real time      0.5367
    SETDIJ:  cpu time      1.8589: real time      1.8638
    TRIAL :  cpu time      1.9389: real time      1.9444
    CORREC:  cpu time      2.7550: real time      2.7620
    CHARGE:  cpu time      0.1542: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.2430: real time      7.2629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803463E-05  ( 0.1091148E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331057 magnetization       0.0256292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56678621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82740060
  PAW double counting   =     84651.47925261   -92084.93648496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07827502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53830496 eV

  energy without entropy =    -1007.53830496  energy(sigma->0) =    -1007.53830496


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




--------------------------------------- Iteration      2( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4751
    SETDIJ:  cpu time      1.8888: real time      1.8937
    TRIAL :  cpu time      1.9666: real time      1.9721
    CORREC:  cpu time      2.8093: real time      2.8169
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.2919: real time      7.3118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804001E-05  ( 0.1035024E-03)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331076 magnetization       0.0256292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56721554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82741778
  PAW double counting   =     84651.47931203   -92084.93667961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07772947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53830677 eV

  energy without entropy =    -1007.53830677  energy(sigma->0) =    -1007.53830677


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




--------------------------------------- Iteration      2( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.8756: real time      1.8805
    TRIAL :  cpu time      1.8568: real time      1.8620
    CORREC:  cpu time      2.7552: real time      2.7625
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.1259: real time      7.1452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804598E-05  ( 0.9901123E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331094 magnetization       0.0256293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56764489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82743497
  PAW double counting   =     84651.47937112   -92084.93687389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07718392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53830857 eV

  energy without entropy =    -1007.53830857  energy(sigma->0) =    -1007.53830857


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




--------------------------------------- Iteration      2( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.8552: real time      1.8600
    TRIAL :  cpu time      1.8466: real time      1.8518
    CORREC:  cpu time      2.7371: real time      2.7442
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.0600: real time      7.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805194E-05  ( 0.9308143E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331113 magnetization       0.0256293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56807429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82745217
  PAW double counting   =     84651.47942988   -92084.93706782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07663835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53831038 eV

  energy without entropy =    -1007.53831038  energy(sigma->0) =    -1007.53831038


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




--------------------------------------- Iteration      2( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4802: real time      0.4816
    SETDIJ:  cpu time      2.0541: real time      2.0594
    TRIAL :  cpu time      2.0226: real time      2.0283
    CORREC:  cpu time      2.7985: real time      2.8055
    CHARGE:  cpu time      0.1512: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5078: real time      7.5280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805500E-05  ( 0.9034949E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331131 magnetization       0.0256293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56850354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82746935
  PAW double counting   =     84651.47948867   -92084.93726177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07609293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53831218 eV

  energy without entropy =    -1007.53831218  energy(sigma->0) =    -1007.53831218


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




--------------------------------------- Iteration      2( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8825: real time      1.8874
    TRIAL :  cpu time      1.9270: real time      1.9324
    CORREC:  cpu time      2.7570: real time      2.7642
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.1839: real time      7.2031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805383E-05  ( 0.8470708E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331150 magnetization       0.0256293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56893264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82748653
  PAW double counting   =     84651.47954722   -92084.93745543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07554770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53831399 eV

  energy without entropy =    -1007.53831399  energy(sigma->0) =    -1007.53831399


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




--------------------------------------- Iteration      2( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.9051: real time      1.9101
    TRIAL :  cpu time      1.9011: real time      1.9066
    CORREC:  cpu time      2.7173: real time      2.7245
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.1430: real time      7.1622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805704E-05  ( 0.8168956E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331168 magnetization       0.0256294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56936162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82750371
  PAW double counting   =     84651.47960556   -92084.93764883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07500264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53831579 eV

  energy without entropy =    -1007.53831579  energy(sigma->0) =    -1007.53831579


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




--------------------------------------- Iteration      2( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8788: real time      1.8837
    TRIAL :  cpu time      1.8472: real time      1.8525
    CORREC:  cpu time      2.7237: real time      2.7308
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0666: real time      7.0856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805878E-05  ( 0.7796927E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331187 magnetization       0.0256294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.56979051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82752088
  PAW double counting   =     84651.47966367   -92084.93784196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07445771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53831760 eV

  energy without entropy =    -1007.53831760  energy(sigma->0) =    -1007.53831760


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




--------------------------------------- Iteration      2( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8946: real time      1.8995
    TRIAL :  cpu time      1.9385: real time      1.9440
    CORREC:  cpu time      2.7735: real time      2.7808
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.2330: real time      7.2525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806271E-05  ( 0.7429588E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331205 magnetization       0.0256294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57021934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82753805
  PAW double counting   =     84651.47972155   -92084.93803483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07391287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53831941 eV

  energy without entropy =    -1007.53831941  energy(sigma->0) =    -1007.53831941


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




--------------------------------------- Iteration      2( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4804
    SETDIJ:  cpu time      1.8854: real time      1.8904
    TRIAL :  cpu time      1.9050: real time      1.9104
    CORREC:  cpu time      2.8009: real time      2.8080
    CHARGE:  cpu time      0.1771: real time      0.1779
    --------------------------------------------
      LOOP:  cpu time      7.2486: real time      7.2685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806286E-05  ( 0.7125277E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331224 magnetization       0.0256294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57064801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82755521
  PAW double counting   =     84651.47977914   -92084.93822732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07336826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53832121 eV

  energy without entropy =    -1007.53832121  energy(sigma->0) =    -1007.53832121


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




--------------------------------------- Iteration      2( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8908: real time      1.8957
    TRIAL :  cpu time      1.9868: real time      1.9924
    CORREC:  cpu time      2.7829: real time      2.7904
    CHARGE:  cpu time      0.1704: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.2981: real time      7.3179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806475E-05  ( 0.6918522E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331242 magnetization       0.0256294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57107656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82757237
  PAW double counting   =     84651.47983642   -92084.93841945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07282382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53832302 eV

  energy without entropy =    -1007.53832302  energy(sigma->0) =    -1007.53832302


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




--------------------------------------- Iteration      2( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.9026: real time      1.9076
    TRIAL :  cpu time      1.9315: real time      1.9370
    CORREC:  cpu time      2.7261: real time      2.7332
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.1778: real time      7.1974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806620E-05  ( 0.6544525E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331261 magnetization       0.0256294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57150503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82758952
  PAW double counting   =     84651.47989338   -92084.93861122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07227951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53832483 eV

  energy without entropy =    -1007.53832483  energy(sigma->0) =    -1007.53832483


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




--------------------------------------- Iteration      2( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4630
    SETDIJ:  cpu time      1.9177: real time      1.9224
    TRIAL :  cpu time      2.1613: real time      2.1677
    CORREC:  cpu time      2.8804: real time      2.8878
    CHARGE:  cpu time      0.1919: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time      7.6138: real time      7.6345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807159E-05  ( 0.6354155E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331279 magnetization       0.0256295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57193344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82760668
  PAW double counting   =     84651.47995002   -92084.93880261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07173531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53832663 eV

  energy without entropy =    -1007.53832663  energy(sigma->0) =    -1007.53832663


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




--------------------------------------- Iteration      2( 166)  ---------------------------------------


    POTLOK:  cpu time      0.5085: real time      0.5097
    SETDIJ:  cpu time      1.8789: real time      1.8838
    TRIAL :  cpu time      2.1336: real time      2.1396
    CORREC:  cpu time      2.8107: real time      2.8180
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.4844: real time      7.5044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807435E-05  ( 0.6057247E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331297 magnetization       0.0256295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57236178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82762383
  PAW double counting   =     84651.48000632   -92084.93899361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07119122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53832844 eV

  energy without entropy =    -1007.53832844  energy(sigma->0) =    -1007.53832844


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




--------------------------------------- Iteration      2( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4623
    SETDIJ:  cpu time      1.8580: real time      1.8629
    TRIAL :  cpu time      1.8909: real time      1.8959
    CORREC:  cpu time      2.7556: real time      2.7629
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.1278: real time      7.1468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808046E-05  ( 0.5822573E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331316 magnetization       0.0256295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57279010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82764098
  PAW double counting   =     84651.48006226   -92084.93918422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07064718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53833025 eV

  energy without entropy =    -1007.53833025  energy(sigma->0) =    -1007.53833025


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




--------------------------------------- Iteration      2( 168)  ---------------------------------------


    POTLOK:  cpu time      0.5422: real time      0.5437
    SETDIJ:  cpu time      1.8532: real time      1.8580
    TRIAL :  cpu time      1.8466: real time      1.8519
    CORREC:  cpu time      2.7318: real time      2.7387
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.1265: real time      7.1456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808716E-05  ( 0.5605667E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331334 magnetization       0.0256295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57321842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82765813
  PAW double counting   =     84651.48011784   -92084.93937444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.07010319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53833206 eV

  energy without entropy =    -1007.53833206  energy(sigma->0) =    -1007.53833206


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




--------------------------------------- Iteration      2( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4703
    SETDIJ:  cpu time      1.8576: real time      1.8624
    TRIAL :  cpu time      1.9806: real time      1.9862
    CORREC:  cpu time      2.7982: real time      2.8056
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.2691: real time      7.2889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809458E-05  ( 0.5449661E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331353 magnetization       0.0256295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57364676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82767528
  PAW double counting   =     84651.48017306   -92084.93956428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06955919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53833387 eV

  energy without entropy =    -1007.53833387  energy(sigma->0) =    -1007.53833387


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




--------------------------------------- Iteration      2( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4735: real time      0.4746
    SETDIJ:  cpu time      1.8782: real time      1.8831
    TRIAL :  cpu time      1.8463: real time      1.8515
    CORREC:  cpu time      2.7500: real time      2.7573
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.1145: real time      7.1339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810185E-05  ( 0.5258944E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331371 magnetization       0.0256295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57407516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82769243
  PAW double counting   =     84651.48022793   -92084.93975376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06901515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53833568 eV

  energy without entropy =    -1007.53833568  energy(sigma->0) =    -1007.53833568


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




--------------------------------------- Iteration      2( 171)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4760
    SETDIJ:  cpu time      1.8690: real time      1.8739
    TRIAL :  cpu time      1.9609: real time      1.9664
    CORREC:  cpu time      2.7939: real time      2.8012
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.2512: real time      7.2708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811160E-05  ( 0.5025476E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331390 magnetization       0.0256296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57450365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82770959
  PAW double counting   =     84651.48028244   -92084.93994288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06847102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53833749 eV

  energy without entropy =    -1007.53833749  energy(sigma->0) =    -1007.53833749


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




--------------------------------------- Iteration      2( 172)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4654
    SETDIJ:  cpu time      1.8547: real time      1.8595
    TRIAL :  cpu time      1.8485: real time      1.8534
    CORREC:  cpu time      2.7351: real time      2.7424
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0553: real time      7.0740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1812368E-05  ( 0.4891456E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331408 magnetization       0.0256296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57493223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82772676
  PAW double counting   =     84651.48033658   -92084.94013163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06792680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53833930 eV

  energy without entropy =    -1007.53833930  energy(sigma->0) =    -1007.53833930


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




--------------------------------------- Iteration      2( 173)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4644
    SETDIJ:  cpu time      1.8729: real time      1.8777
    TRIAL :  cpu time      1.9170: real time      1.9225
    CORREC:  cpu time      2.8251: real time      2.8322
    CHARGE:  cpu time      0.1588: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.2378: real time      7.2576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1813416E-05  ( 0.4706718E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331427 magnetization       0.0256296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57536095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82774393
  PAW double counting   =     84651.48039035   -92084.94032004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06738244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53834111 eV

  energy without entropy =    -1007.53834111  energy(sigma->0) =    -1007.53834111


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




--------------------------------------- Iteration      2( 174)  ---------------------------------------


    POTLOK:  cpu time      0.4890: real time      0.4901
    SETDIJ:  cpu time      1.8828: real time      1.8877
    TRIAL :  cpu time      1.9183: real time      1.9237
    CORREC:  cpu time      2.7355: real time      2.7427
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.1846: real time      7.2037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1814260E-05  ( 0.4586153E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331445 magnetization       0.0256296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57578969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82776110
  PAW double counting   =     84651.48044369   -92084.94050797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06683808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53834293 eV

  energy without entropy =    -1007.53834293  energy(sigma->0) =    -1007.53834293


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




--------------------------------------- Iteration      2( 175)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4887
    SETDIJ:  cpu time      1.8816: real time      1.8865
    TRIAL :  cpu time      1.8464: real time      1.8517
    CORREC:  cpu time      2.7614: real time      2.7688
    CHARGE:  cpu time      0.1525: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.1302: real time      7.1497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1814857E-05  ( 0.4408188E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331464 magnetization       0.0256296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57621843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82777827
  PAW double counting   =     84651.48049651   -92084.94069536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06629376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53834474 eV

  energy without entropy =    -1007.53834474  energy(sigma->0) =    -1007.53834474


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




--------------------------------------- Iteration      2( 176)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8857: real time      1.8907
    TRIAL :  cpu time      1.9898: real time      1.9954
    CORREC:  cpu time      2.7484: real time      2.7556
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.2431: real time      7.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1815701E-05  ( 0.4288996E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331482 magnetization       0.0256297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57664719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82779545
  PAW double counting   =     84651.48054881   -92084.94088219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06574946
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53834656 eV

  energy without entropy =    -1007.53834656  energy(sigma->0) =    -1007.53834656


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




--------------------------------------- Iteration      2( 177)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4651
    SETDIJ:  cpu time      1.8693: real time      1.8740
    TRIAL :  cpu time      1.8480: real time      1.8532
    CORREC:  cpu time      2.9053: real time      2.9129
    CHARGE:  cpu time      0.1843: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      7.2712: real time      7.2911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816501E-05  ( 0.4158046E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331501 magnetization       0.0256297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57707601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82781262
  PAW double counting   =     84651.48060058   -92084.94106847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06520514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53834838 eV

  energy without entropy =    -1007.53834838  energy(sigma->0) =    -1007.53834838


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




--------------------------------------- Iteration      2( 178)  ---------------------------------------


    POTLOK:  cpu time      0.5052: real time      0.5066
    SETDIJ:  cpu time      1.8682: real time      1.8730
    TRIAL :  cpu time      1.9646: real time      1.9701
    CORREC:  cpu time      2.7897: real time      2.7971
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.2931: real time      7.3128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816894E-05  ( 0.4015047E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331519 magnetization       0.0256297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57750474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82782980
  PAW double counting   =     84651.48065170   -92084.94125401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06466097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53835019 eV

  energy without entropy =    -1007.53835019  energy(sigma->0) =    -1007.53835019


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




--------------------------------------- Iteration      2( 179)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8253: real time      1.8300
    TRIAL :  cpu time      1.8896: real time      1.8949
    CORREC:  cpu time      2.7569: real time      2.7643
    CHARGE:  cpu time      0.1615: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.1094: real time      7.1283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817447E-05  ( 0.3907267E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331538 magnetization       0.0256297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57793341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82784697
  PAW double counting   =     84651.48070209   -92084.94143876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06411693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53835201 eV

  energy without entropy =    -1007.53835201  energy(sigma->0) =    -1007.53835201


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




--------------------------------------- Iteration      2( 180)  ---------------------------------------


    POTLOK:  cpu time      0.5301: real time      0.5313
    SETDIJ:  cpu time      1.8872: real time      1.8921
    TRIAL :  cpu time      1.9082: real time      1.9136
    CORREC:  cpu time      2.7126: real time      2.7198
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.1913: real time      7.2104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818014E-05  ( 0.3786753E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331556 magnetization       0.0256297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57836205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82786414
  PAW double counting   =     84651.48075173   -92084.94162270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06357298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53835383 eV

  energy without entropy =    -1007.53835383  energy(sigma->0) =    -1007.53835383


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




--------------------------------------- Iteration      2( 181)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4643
    SETDIJ:  cpu time      1.8715: real time      1.8762
    TRIAL :  cpu time      1.8440: real time      1.8492
    CORREC:  cpu time      2.7894: real time      2.7967
    CHARGE:  cpu time      0.1767: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time      7.1455: real time      7.1648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818815E-05  ( 0.3717811E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331575 magnetization       0.0256297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57879071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82788132
  PAW double counting   =     84651.48080059   -92084.94180582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06302906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53835565 eV

  energy without entropy =    -1007.53835565  energy(sigma->0) =    -1007.53835565


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




--------------------------------------- Iteration      2( 182)  ---------------------------------------


    POTLOK:  cpu time      0.5544: real time      0.5559
    SETDIJ:  cpu time      1.8794: real time      1.8843
    TRIAL :  cpu time      2.1596: real time      2.1654
    CORREC:  cpu time      2.8831: real time      2.8908
    CHARGE:  cpu time      0.1946: real time      0.1951
    --------------------------------------------
      LOOP:  cpu time      7.6725: real time      7.6930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819193E-05  ( 0.3588059E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331593 magnetization       0.0256298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57921934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82789849
  PAW double counting   =     84651.48084892   -92084.94198834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06248523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53835747 eV

  energy without entropy =    -1007.53835747  energy(sigma->0) =    -1007.53835747


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




--------------------------------------- Iteration      2( 183)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4894
    SETDIJ:  cpu time      1.8832: real time      1.8882
    TRIAL :  cpu time      1.8457: real time      1.8510
    CORREC:  cpu time      2.7486: real time      2.7558
    CHARGE:  cpu time      0.1884: real time      0.1888
    --------------------------------------------
      LOOP:  cpu time      7.1559: real time      7.1750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819892E-05  ( 0.3493261E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331612 magnetization       0.0256298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.57964791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82791566
  PAW double counting   =     84651.48089683   -92084.94217038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06194151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53835929 eV

  energy without entropy =    -1007.53835929  energy(sigma->0) =    -1007.53835929


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




--------------------------------------- Iteration      2( 184)  ---------------------------------------


    POTLOK:  cpu time      0.5451: real time      0.5466
    SETDIJ:  cpu time      1.8707: real time      1.8755
    TRIAL :  cpu time      1.9129: real time      1.9180
    CORREC:  cpu time      2.8088: real time      2.8162
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.2902: real time      7.3096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820445E-05  ( 0.3411351E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331630 magnetization       0.0256298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58007645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82793283
  PAW double counting   =     84651.48094432   -92084.94235195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06139788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53836111 eV

  energy without entropy =    -1007.53836111  energy(sigma->0) =    -1007.53836111


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




--------------------------------------- Iteration      2( 185)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4635
    SETDIJ:  cpu time      1.8830: real time      1.8879
    TRIAL :  cpu time      1.8439: real time      1.8491
    CORREC:  cpu time      2.7194: real time      2.7258
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.0794: real time      7.0981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820299E-05  ( 0.3324681E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331649 magnetization       0.0256298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58050479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82795000
  PAW double counting   =     84651.48099215   -92084.94253377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06085455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53836293 eV

  energy without entropy =    -1007.53836293  energy(sigma->0) =    -1007.53836293


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




--------------------------------------- Iteration      2( 186)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      1.8714: real time      1.8758
    TRIAL :  cpu time      1.9136: real time      1.9184
    CORREC:  cpu time      2.7602: real time      2.7668
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.2172: real time      7.2350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819935E-05  ( 0.3243686E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331667 magnetization       0.0256298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58093285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82796715
  PAW double counting   =     84651.48103981   -92084.94271527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.06031162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53836475 eV

  energy without entropy =    -1007.53836475  energy(sigma->0) =    -1007.53836475


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




--------------------------------------- Iteration      2( 187)  ---------------------------------------


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.9307: real time      1.9355
    CORREC:  cpu time      2.7686: real time      2.7751
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.1682: real time      7.1854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819761E-05  ( 0.3184347E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331686 magnetization       0.0256298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58136068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82798429
  PAW double counting   =     84651.48108727   -92084.94289644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05976904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53836657 eV

  energy without entropy =    -1007.53836657  energy(sigma->0) =    -1007.53836657


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




--------------------------------------- Iteration      2( 188)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4735
    SETDIJ:  cpu time      1.8560: real time      1.8604
    TRIAL :  cpu time      1.8841: real time      1.8889
    CORREC:  cpu time      2.7199: real time      2.7263
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0843: real time      7.1018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819601E-05  ( 0.3092179E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331704 magnetization       0.0256299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58178833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82800142
  PAW double counting   =     84651.48113451   -92084.94307728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05922675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53836839 eV

  energy without entropy =    -1007.53836839  energy(sigma->0) =    -1007.53836839


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




--------------------------------------- Iteration      2( 189)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      1.8455: real time      1.8501
    CORREC:  cpu time      2.8314: real time      2.8381
    CHARGE:  cpu time      0.1841: real time      0.1845
    --------------------------------------------
      LOOP:  cpu time      7.1977: real time      7.2150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819863E-05  ( 0.3027367E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331723 magnetization       0.0256299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58221582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82801855
  PAW double counting   =     84651.48118152   -92084.94325779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05868470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53837021 eV

  energy without entropy =    -1007.53837021  energy(sigma->0) =    -1007.53837021


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




--------------------------------------- Iteration      2( 190)  ---------------------------------------


    POTLOK:  cpu time      0.5426: real time      0.5439
    SETDIJ:  cpu time      1.9126: real time      1.9171
    TRIAL :  cpu time      1.9780: real time      1.9829
    CORREC:  cpu time      2.7709: real time      2.7774
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.3656: real time      7.3834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819557E-05  ( 0.2972010E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331741 magnetization       0.0256299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58264306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82803567
  PAW double counting   =     84651.48122820   -92084.94343784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05814303
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53837202 eV

  energy without entropy =    -1007.53837202  energy(sigma->0) =    -1007.53837202


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




--------------------------------------- Iteration      2( 191)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4747
    SETDIJ:  cpu time      1.8716: real time      1.8760
    TRIAL :  cpu time      1.9935: real time      1.9985
    CORREC:  cpu time      2.7639: real time      2.7705
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.2554: real time      7.2729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819411E-05  ( 0.2889104E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331760 magnetization       0.0256299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58307009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82805278
  PAW double counting   =     84651.48127456   -92084.94361744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05760168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53837384 eV

  energy without entropy =    -1007.53837384  energy(sigma->0) =    -1007.53837384


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




--------------------------------------- Iteration      2( 192)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4627
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      1.8861: real time      1.8908
    CORREC:  cpu time      2.7225: real time      2.7290
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.1203: real time      7.1375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819630E-05  ( 0.2822310E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331778 magnetization       0.0256299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58349696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82806988
  PAW double counting   =     84651.48132055   -92084.94379657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05706060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53837566 eV

  energy without entropy =    -1007.53837566  energy(sigma->0) =    -1007.53837566


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




--------------------------------------- Iteration      2( 193)  ---------------------------------------


    POTLOK:  cpu time      0.4780: real time      0.4791
    SETDIJ:  cpu time      1.8672: real time      1.8716
    TRIAL :  cpu time      1.8486: real time      1.8532
    CORREC:  cpu time      2.7305: real time      2.7370
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.0771: real time      7.0942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819819E-05  ( 0.2781860E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331796 magnetization       0.0256300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58392366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82808698
  PAW double counting   =     84651.48136616   -92084.94397522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05651977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53837748 eV

  energy without entropy =    -1007.53837748  energy(sigma->0) =    -1007.53837748


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




--------------------------------------- Iteration      2( 194)  ---------------------------------------


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8665: real time      1.8709
    TRIAL :  cpu time      1.9709: real time      1.9758
    CORREC:  cpu time      2.8252: real time      2.8319
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.2848: real time      7.3025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819324E-05  ( 0.2714851E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331815 magnetization       0.0256300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58435010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82810407
  PAW double counting   =     84651.48141132   -92084.94415327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05597935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53837930 eV

  energy without entropy =    -1007.53837930  energy(sigma->0) =    -1007.53837930


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




--------------------------------------- Iteration      2( 195)  ---------------------------------------


    POTLOK:  cpu time      0.4772: real time      0.4783
    SETDIJ:  cpu time      1.8740: real time      1.8784
    TRIAL :  cpu time      1.8484: real time      1.8530
    CORREC:  cpu time      2.7595: real time      2.7660
    CHARGE:  cpu time      0.1764: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.1368: real time      7.1540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818829E-05  ( 0.2664632E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331833 magnetization       0.0256300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58477619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82812114
  PAW double counting   =     84651.48145595   -92084.94433061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05543943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53838112 eV

  energy without entropy =    -1007.53838112  energy(sigma->0) =    -1007.53838112


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




--------------------------------------- Iteration      2( 196)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4817
    SETDIJ:  cpu time      1.8662: real time      1.8706
    TRIAL :  cpu time      2.1470: real time      2.1523
    CORREC:  cpu time      2.8401: real time      2.8468
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.4876: real time      7.5056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818364E-05  ( 0.2603586E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331852 magnetization       0.0256300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58520199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82813820
  PAW double counting   =     84651.48150009   -92084.94450731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05489995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53838294 eV

  energy without entropy =    -1007.53838294  energy(sigma->0) =    -1007.53838294


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




--------------------------------------- Iteration      2( 197)  ---------------------------------------


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8887: real time      1.8931
    TRIAL :  cpu time      1.9901: real time      1.9951
    CORREC:  cpu time      2.7513: real time      2.7578
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.2467: real time      7.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818073E-05  ( 0.2565452E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331870 magnetization       0.0256300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58562750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82815525
  PAW double counting   =     84651.48154381   -92084.94468345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05436090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53838476 eV

  energy without entropy =    -1007.53838476  energy(sigma->0) =    -1007.53838476


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




--------------------------------------- Iteration      2( 198)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      2.0634: real time      2.0686
    CORREC:  cpu time      2.8376: real time      2.8443
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.3976: real time      7.4154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817622E-05  ( 0.2516786E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331889 magnetization       0.0256300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58605274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82817229
  PAW double counting   =     84651.48158710   -92084.94485901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05382224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53838658 eV

  energy without entropy =    -1007.53838658  energy(sigma->0) =    -1007.53838658


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




--------------------------------------- Iteration      2( 199)  ---------------------------------------


    POTLOK:  cpu time      0.4926: real time      0.4937
    SETDIJ:  cpu time      1.8838: real time      1.8882
    TRIAL :  cpu time      1.9059: real time      1.9107
    CORREC:  cpu time      2.7127: real time      2.7191
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.1481: real time      7.1653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817432E-05  ( 0.2466252E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331907 magnetization       0.0256301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58647775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82818931
  PAW double counting   =     84651.48162996   -92084.94503403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05328392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53838839 eV

  energy without entropy =    -1007.53838839  energy(sigma->0) =    -1007.53838839


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




--------------------------------------- Iteration      2( 200)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8516: real time      1.8559
    TRIAL :  cpu time      1.8650: real time      1.8697
    CORREC:  cpu time      2.8550: real time      2.8618
    EDDIAG:  cpu time      0.4963: real time      0.4974
    CHARGE:  cpu time      0.1711: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time      7.7015: real time      7.7201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817461E-05  ( 0.2425051E-04)
 number of electron     771.0000189 magnetization       1.0000001
 augmentation part      164.2331926 magnetization       0.0256301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.83334852
  Ewald energy   TEWEN  =     -2610.37360210
  -Hartree energ DENC   =    -66951.58690256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82820634
  PAW double counting   =     84651.48167239   -92084.94520850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.05274590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.53839021 eV

  energy without entropy =    -1007.53839021  energy(sigma->0) =    -1007.53839021


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


  average scaling for gradient   0.5465


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0909       2 -53.6030       3 -53.6484       4 -54.8396       5 -54.7735
       6 -50.8959       7 -51.6862       8 -51.6426       9 -51.6026      10-104.3095
      11-105.3000      12-105.2814      13-104.6039      14-106.1722      15-105.7842
      16-105.3662      17-105.5766      18-105.4584      19-105.1872      20-105.6844
      21-105.1325      22-105.1566      23-106.1931      24 -85.2607      25 -85.3439
      26 -86.3369      27 -84.8756      28 -85.3777      29 -85.3890      30 -85.0791
      31 -84.9557      32 -86.1742      33 -85.3825      34 -84.8910      35 -85.4453
      36 -84.9417      37 -85.0243      38-124.9290      39-123.2243      40-125.3735
      41-125.2774      42-127.1309      43-125.4384      44-125.0664      45-124.9348
      46-124.7928      47-124.7391      48-127.1220      49-125.4774      50-125.3256
      51-125.3673      52-125.4508      53-124.8716      54-125.0779      55-125.5611
      56-125.3418      57-122.9509      58-126.1205      59-125.4314      60-127.0685
      61-125.2314      62-125.3051      63-123.6376      64-125.0597      65-125.2948
      66-123.6081      67-125.2289      68-124.9994      69-126.2280      70-125.3814
      71-126.6302      72-125.0977      73-123.4751      74-125.1494      75-123.0971
      76-125.1888      77-126.0573      78-126.6404      79-126.5119      80-125.0674
      81-123.3673      82-123.2056      83-125.4607      84-126.1835      85-123.6049
      86-125.0592      87-125.4322      88-125.5010      89-125.9951      90-126.0143
      91-125.2741      92-125.9731      93-123.1579      94-125.5480      95-126.8477
      96-125.4592      97-123.5429      98-124.8769      99-125.2329     100-126.2055
     101-124.9521     102-126.0861     103-126.6676     104-124.8974     105-125.9168
     106-123.6221     107-125.4448     108-123.5280     109-125.6874
 
 
 
 E-fermi :   0.4327     XC(G=0):  -6.5735     alpha+bet : -6.0627

 Fermi energy:         0.4327474841

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7915      1.00000
      2    -140.7410      1.00000
      3    -139.5962      1.00000
      4    -139.5473      1.00000
      5    -137.6218      1.00000
      6    -137.5757      1.00000
      7    -137.5376      1.00000
      8    -136.8274      1.00000
      9    -114.4323      1.00000
     10    -107.0166      1.00000
     11    -106.9965      1.00000
     12    -106.6100      1.00000
     13    -106.5096      1.00000
     14    -106.3993      1.00000
     15    -106.2818      1.00000
     16    -106.1885      1.00000
     17    -106.1245      1.00000
     18    -106.1049      1.00000
     19    -106.0107      1.00000
     20    -105.9815      1.00000
     21    -105.9536      1.00000
     22    -105.4258      1.00000
     23    -105.1307      1.00000
     24     -95.0264      1.00000
     25     -95.0149      1.00000
     26     -94.9915      1.00000
     27     -94.9827      1.00000
     28     -94.9673      1.00000
     29     -94.9453      1.00000
     30     -93.8274      1.00000
     31     -93.8206      1.00000
     32     -93.7936      1.00000
     33     -93.7791      1.00000
     34     -93.7754      1.00000
     35     -93.7437      1.00000
     36     -91.8921      1.00000
     37     -91.8290      1.00000
     38     -91.8147      1.00000
     39     -91.8102      1.00000
     40     -91.8061      1.00000
     41     -91.7775      1.00000
     42     -91.7688      1.00000
     43     -91.7301      1.00000
     44     -91.7241      1.00000
     45     -91.0535      1.00000
     46     -91.0396      1.00000
     47     -91.0350      1.00000
     48     -70.3812      1.00000
     49     -70.3606      1.00000
     50     -70.2639      1.00000
     51     -66.7666      1.00000
     52     -66.7428      1.00000
     53     -66.7407      1.00000
     54     -66.7308      1.00000
     55     -66.7176      1.00000
     56     -66.7158      1.00000
     57     -66.3550      1.00000
     58     -66.3433      1.00000
     59     -66.3166      1.00000
     60     -66.2810      1.00000
     61     -66.2435      1.00000
     62     -66.1874      1.00000
     63     -66.1716      1.00000
     64     -66.1324      1.00000
     65     -66.0790      1.00000
     66     -66.0378      1.00000
     67     -66.0167      1.00000
     68     -65.9767      1.00000
     69     -65.9513      1.00000
     70     -65.9328      1.00000
     71     -65.8764      1.00000
     72     -65.8668      1.00000
     73     -65.8636      1.00000
     74     -65.8580      1.00000
     75     -65.8442      1.00000
     76     -65.8181      1.00000
     77     -65.7977      1.00000
     78     -65.7727      1.00000
     79     -65.7466      1.00000
     80     -65.7329      1.00000
     81     -65.7259      1.00000
     82     -65.7192      1.00000
     83     -65.7022      1.00000
     84     -65.6968      1.00000
     85     -65.6684      1.00000
     86     -65.6238      1.00000
     87     -65.1943      1.00000
     88     -65.1592      1.00000
     89     -65.1086      1.00000
     90     -64.9014      1.00000
     91     -64.8654      1.00000
     92     -64.8101      1.00000
     93     -25.9192      1.00000
     94     -25.5116      1.00000
     95     -25.0365      1.00000
     96     -24.9122      1.00000
     97     -24.8430      1.00000
     98     -24.7619      1.00000
     99     -24.7181      1.00000
    100     -24.7130      1.00000
    101     -24.4645      1.00000
    102     -24.4342      1.00000
    103     -24.3361      1.00000
    104     -24.2796      1.00000
    105     -24.2382      1.00000
    106     -24.1191      1.00000
    107     -24.0535      1.00000
    108     -23.5450      1.00000
    109     -23.4665      1.00000
    110     -23.1281      1.00000
    111     -22.9886      1.00000
    112     -22.9673      1.00000
    113     -22.9320      1.00000
    114     -22.9071      1.00000
    115     -22.8544      1.00000
    116     -22.8226      1.00000
    117     -22.7669      1.00000
    118     -22.7423      1.00000
    119     -22.4176      1.00000
    120     -22.3786      1.00000
    121     -22.2741      1.00000
    122     -22.2608      1.00000
    123     -22.2263      1.00000
    124     -22.1989      1.00000
    125     -22.1675      1.00000
    126     -22.1391      1.00000
    127     -22.1334      1.00000
    128     -22.1166      1.00000
    129     -22.0915      1.00000
    130     -22.0672      1.00000
    131     -22.0047      1.00000
    132     -21.9744      1.00000
    133     -21.9504      1.00000
    134     -21.9414      1.00000
    135     -21.8946      1.00000
    136     -21.8855      1.00000
    137     -21.8737      1.00000
    138     -21.7902      1.00000
    139     -21.7573      1.00000
    140     -21.7439      1.00000
    141     -21.7321      1.00000
    142     -21.6931      1.00000
    143     -21.6799      1.00000
    144     -21.6725      1.00000
    145     -21.6360      1.00000
    146     -21.6227      1.00000
    147     -21.6044      1.00000
    148     -21.5517      1.00000
    149     -21.5093      1.00000
    150     -21.4645      1.00000
    151     -21.3442      1.00000
    152     -20.4802      1.00000
    153     -20.4198      1.00000
    154     -20.3756      1.00000
    155     -20.2663      1.00000
    156     -19.8085      1.00000
    157     -19.7826      1.00000
    158     -19.7796      1.00000
    159     -19.7318      1.00000
    160     -19.5637      1.00000
    161     -19.5136      1.00000
    162     -19.3278      1.00000
    163     -19.2695      1.00000
    164     -19.1415      1.00000
    165     -14.4288      1.00000
    166     -13.5840      1.00000
    167     -13.1790      1.00000
    168     -13.1253      1.00000
    169     -12.9791      1.00000
    170     -12.5883      1.00000
    171     -12.3910      1.00000
    172     -12.3282      1.00000
    173     -12.0392      1.00000
    174     -11.9083      1.00000
    175     -11.8728      1.00000
    176     -11.6704      1.00000
    177     -11.6213      1.00000
    178     -11.5530      1.00000
    179     -11.4150      1.00000
    180     -10.9837      1.00000
    181     -10.8945      1.00000
    182     -10.6315      1.00000
    183     -10.4067      1.00000
    184     -10.3897      1.00000
    185     -10.2994      1.00000
    186     -10.2032      1.00000
    187     -10.1237      1.00000
    188      -9.9516      1.00000
    189      -9.8775      1.00000
    190      -9.8558      1.00000
    191      -9.7438      1.00000
    192      -9.6896      1.00000
    193      -9.6339      1.00000
    194      -9.5701      1.00000
    195      -9.5281      1.00000
    196      -9.4989      1.00000
    197      -9.4383      1.00000
    198      -9.4257      1.00000
    199      -9.3444      1.00000
    200      -9.2836      1.00000
    201      -9.2778      1.00000
    202      -9.1715      1.00000
    203      -9.0863      1.00000
    204      -9.0440      1.00000
    205      -8.9711      1.00000
    206      -8.8887      1.00000
    207      -8.8498      1.00000
    208      -8.8372      1.00000
    209      -8.7739      1.00000
    210      -8.7152      1.00000
    211      -8.6943      1.00000
    212      -8.6513      1.00000
    213      -8.5757      1.00000
    214      -8.5414      1.00000
    215      -8.4963      1.00000
    216      -8.4749      1.00000
    217      -8.4299      1.00000
    218      -8.3678      1.00000
    219      -8.3411      1.00000
    220      -8.3248      1.00000
    221      -8.2597      1.00000
    222      -8.2041      1.00000
    223      -8.1514      1.00000
    224      -8.0702      1.00000
    225      -7.8759      1.00000
    226      -7.7582      1.00000
    227      -7.6632      1.00000
    228      -7.4864      1.00000
    229      -7.4157      1.00000
    230      -7.3640      1.00000
    231      -7.3184      1.00000
    232      -7.1311      1.00000
    233      -6.9985      1.00000
    234      -6.9669      1.00000
    235      -6.9298      1.00000
    236      -6.8816      1.00000
    237      -6.8530      1.00000
    238      -6.7799      1.00000
    239      -6.6960      1.00000
    240      -6.6726      1.00000
    241      -6.6472      1.00000
    242      -6.6051      1.00000
    243      -6.5765      1.00000
    244      -6.5596      1.00000
    245      -6.5192      1.00000
    246      -6.5103      1.00000
    247      -6.4714      1.00000
    248      -6.4454      1.00000
    249      -6.3933      1.00000
    250      -6.3647      1.00000
    251      -6.3470      1.00000
    252      -6.3298      1.00000
    253      -6.3017      1.00000
    254      -6.2492      1.00000
    255      -6.2335      1.00000
    256      -6.1761      1.00000
    257      -6.1160      1.00000
    258      -6.0883      1.00000
    259      -6.0749      1.00000
    260      -6.0353      1.00000
    261      -6.0170      1.00000
    262      -5.9923      1.00000
    263      -5.9703      1.00000
    264      -5.9497      1.00000
    265      -5.9307      1.00000
    266      -5.9099      1.00000
    267      -5.8728      1.00000
    268      -5.8524      1.00000
    269      -5.8175      1.00000
    270      -5.8119      1.00000
    271      -5.7680      1.00000
    272      -5.7447      1.00000
    273      -5.7353      1.00000
    274      -5.6658      1.00000
    275      -5.6546      1.00000
    276      -5.6269      1.00000
    277      -5.6182      1.00000
    278      -5.6069      1.00000
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    411       6.0258      0.00000
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    414       6.3012      0.00000
    415       6.3814      0.00000
    416       6.4193      0.00000
    417       6.4982      0.00000
    418       6.5270      0.00000
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    421       6.6695      0.00000
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    450       7.5399      0.00000
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    519       9.8440      0.00000
    520       9.8884      0.00000
 Fermi energy:         0.4327474841

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7915      1.00000
      2    -140.7346      1.00000
      3    -139.5962      1.00000
      4    -139.5473      1.00000
      5    -137.6218      1.00000
      6    -137.5757      1.00000
      7    -137.5376      1.00000
      8    -136.8274      1.00000
      9    -114.4215      1.00000
     10    -107.0166      1.00000
     11    -106.9965      1.00000
     12    -106.6096      1.00000
     13    -106.5097      1.00000
     14    -106.3993      1.00000
     15    -106.2818      1.00000
     16    -106.1885      1.00000
     17    -106.1245      1.00000
     18    -106.1048      1.00000
     19    -106.0107      1.00000
     20    -105.9815      1.00000
     21    -105.9536      1.00000
     22    -105.4257      1.00000
     23    -105.1307      1.00000
     24     -95.0263      1.00000
     25     -95.0149      1.00000
     26     -94.9915      1.00000
     27     -94.9708      1.00000
     28     -94.9589      1.00000
     29     -94.9400      1.00000
     30     -93.8274      1.00000
     31     -93.8206      1.00000
     32     -93.7936      1.00000
     33     -93.7791      1.00000
     34     -93.7754      1.00000
     35     -93.7437      1.00000
     36     -91.8921      1.00000
     37     -91.8291      1.00000
     38     -91.8146      1.00000
     39     -91.8102      1.00000
     40     -91.8061      1.00000
     41     -91.7776      1.00000
     42     -91.7688      1.00000
     43     -91.7300      1.00000
     44     -91.7241      1.00000
     45     -91.0535      1.00000
     46     -91.0396      1.00000
     47     -91.0350      1.00000
     48     -70.3537      1.00000
     49     -70.3305      1.00000
     50     -70.2528      1.00000
     51     -66.7666      1.00000
     52     -66.7428      1.00000
     53     -66.7407      1.00000
     54     -66.7307      1.00000
     55     -66.7175      1.00000
     56     -66.7158      1.00000
     57     -66.3543      1.00000
     58     -66.3429      1.00000
     59     -66.3161      1.00000
     60     -66.2811      1.00000
     61     -66.2436      1.00000
     62     -66.1874      1.00000
     63     -66.1716      1.00000
     64     -66.1324      1.00000
     65     -66.0790      1.00000
     66     -66.0379      1.00000
     67     -66.0167      1.00000
     68     -65.9767      1.00000
     69     -65.9513      1.00000
     70     -65.9329      1.00000
     71     -65.8764      1.00000
     72     -65.8669      1.00000
     73     -65.8636      1.00000
     74     -65.8580      1.00000
     75     -65.8442      1.00000
     76     -65.8181      1.00000
     77     -65.7977      1.00000
     78     -65.7726      1.00000
     79     -65.7466      1.00000
     80     -65.7329      1.00000
     81     -65.7259      1.00000
     82     -65.7192      1.00000
     83     -65.7022      1.00000
     84     -65.6968      1.00000
     85     -65.6684      1.00000
     86     -65.6238      1.00000
     87     -65.1943      1.00000
     88     -65.1591      1.00000
     89     -65.1086      1.00000
     90     -64.9014      1.00000
     91     -64.8654      1.00000
     92     -64.8101      1.00000
     93     -25.9049      1.00000
     94     -25.5064      1.00000
     95     -25.0281      1.00000
     96     -24.8910      1.00000
     97     -24.8403      1.00000
     98     -24.7585      1.00000
     99     -24.7144      1.00000
    100     -24.6967      1.00000
    101     -24.4643      1.00000
    102     -24.4337      1.00000
    103     -24.3325      1.00000
    104     -24.2793      1.00000
    105     -24.2380      1.00000
    106     -24.1189      1.00000
    107     -24.0363      1.00000
    108     -23.5268      1.00000
    109     -23.4598      1.00000
    110     -23.1134      1.00000
    111     -22.9864      1.00000
    112     -22.9651      1.00000
    113     -22.9213      1.00000
    114     -22.9020      1.00000
    115     -22.8333      1.00000
    116     -22.8116      1.00000
    117     -22.7665      1.00000
    118     -22.7095      1.00000
    119     -22.4164      1.00000
    120     -22.3782      1.00000
    121     -22.2733      1.00000
    122     -22.2538      1.00000
    123     -22.2218      1.00000
    124     -22.1962      1.00000
    125     -22.1648      1.00000
    126     -22.1326      1.00000
    127     -22.1315      1.00000
    128     -22.1151      1.00000
    129     -22.0866      1.00000
    130     -22.0657      1.00000
    131     -21.9992      1.00000
    132     -21.9713      1.00000
    133     -21.9454      1.00000
    134     -21.9395      1.00000
    135     -21.8915      1.00000
    136     -21.8811      1.00000
    137     -21.8718      1.00000
    138     -21.7889      1.00000
    139     -21.7559      1.00000
    140     -21.7433      1.00000
    141     -21.7317      1.00000
    142     -21.6930      1.00000
    143     -21.6794      1.00000
    144     -21.6721      1.00000
    145     -21.6355      1.00000
    146     -21.6225      1.00000
    147     -21.6043      1.00000
    148     -21.5516      1.00000
    149     -21.5092      1.00000
    150     -21.4644      1.00000
    151     -21.2983      1.00000
    152     -20.4802      1.00000
    153     -20.4194      1.00000
    154     -20.3755      1.00000
    155     -20.2346      1.00000
    156     -19.8082      1.00000
    157     -19.7824      1.00000
    158     -19.7781      1.00000
    159     -19.7287      1.00000
    160     -19.5625      1.00000
    161     -19.5136      1.00000
    162     -19.3278      1.00000
    163     -19.2694      1.00000
    164     -19.1415      1.00000
    165     -14.4180      1.00000
    166     -13.5689      1.00000
    167     -13.1716      1.00000
    168     -13.1236      1.00000
    169     -12.9772      1.00000
    170     -12.5810      1.00000
    171     -12.3863      1.00000
    172     -12.3126      1.00000
    173     -12.0372      1.00000
    174     -11.9069      1.00000
    175     -11.8719      1.00000
    176     -11.6690      1.00000
    177     -11.6192      1.00000
    178     -11.5461      1.00000
    179     -11.4139      1.00000
    180     -10.9743      1.00000
    181     -10.8865      1.00000
    182     -10.6244      1.00000
    183     -10.4033      1.00000
    184     -10.3881      1.00000
    185     -10.2918      1.00000
    186     -10.1980      1.00000
    187     -10.1196      1.00000
    188      -9.9444      1.00000
    189      -9.8732      1.00000
    190      -9.8501      1.00000
    191      -9.7398      1.00000
    192      -9.6854      1.00000
    193      -9.6324      1.00000
    194      -9.5677      1.00000
    195      -9.5259      1.00000
    196      -9.4963      1.00000
    197      -9.4354      1.00000
    198      -9.4245      1.00000
    199      -9.3423      1.00000
    200      -9.2824      1.00000
    201      -9.2746      1.00000
    202      -9.1679      1.00000
    203      -9.0832      1.00000
    204      -9.0411      1.00000
    205      -8.9692      1.00000
    206      -8.8853      1.00000
    207      -8.8477      1.00000
    208      -8.8330      1.00000
    209      -8.7718      1.00000
    210      -8.7106      1.00000
    211      -8.6890      1.00000
    212      -8.6492      1.00000
    213      -8.5728      1.00000
    214      -8.5388      1.00000
    215      -8.4873      1.00000
    216      -8.4719      1.00000
    217      -8.4247      1.00000
    218      -8.3661      1.00000
    219      -8.3262      1.00000
    220      -8.3236      1.00000
    221      -8.2538      1.00000
    222      -8.1964      1.00000
    223      -8.1452      1.00000
    224      -8.0658      1.00000
    225      -7.8736      1.00000
    226      -7.7287      1.00000
    227      -7.6349      1.00000
    228      -7.4846      1.00000
    229      -7.4129      1.00000
    230      -7.3219      1.00000
    231      -7.3053      1.00000
    232      -7.1211      1.00000
    233      -6.9879      1.00000
    234      -6.9630      1.00000
    235      -6.9239      1.00000
    236      -6.8771      1.00000
    237      -6.8500      1.00000
    238      -6.7642      1.00000
    239      -6.6821      1.00000
    240      -6.6606      1.00000
    241      -6.6325      1.00000
    242      -6.5974      1.00000
    243      -6.5518      1.00000
    244      -6.5485      1.00000
    245      -6.5091      1.00000
    246      -6.5032      1.00000
    247      -6.4573      1.00000
    248      -6.4354      1.00000
    249      -6.3896      1.00000
    250      -6.3575      1.00000
    251      -6.3452      1.00000
    252      -6.3233      1.00000
    253      -6.2955      1.00000
    254      -6.2369      1.00000
    255      -6.2300      1.00000
    256      -6.1631      1.00000
    257      -6.1130      1.00000
    258      -6.0836      1.00000
    259      -6.0624      1.00000
    260      -6.0240      1.00000
    261      -6.0129      1.00000
    262      -5.9828      1.00000
    263      -5.9584      1.00000
    264      -5.9419      1.00000
    265      -5.9283      1.00000
    266      -5.9006      1.00000
    267      -5.8565      1.00000
    268      -5.8453      1.00000
    269      -5.8117      1.00000
    270      -5.8079      1.00000
    271      -5.7601      1.00000
    272      -5.7389      1.00000
    273      -5.7334      1.00000
    274      -5.6647      1.00000
    275      -5.6504      1.00000
    276      -5.6244      1.00000
    277      -5.6091      1.00000
    278      -5.6026      1.00000
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    280      -5.5630      1.00000
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    289      -5.3274      1.00000
    290      -5.2678      1.00000
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    292      -5.2134      1.00000
    293      -5.1921      1.00000
    294      -5.1761      1.00000
    295      -5.1339      1.00000
    296      -5.1284      1.00000
    297      -5.1097      1.00000
    298      -5.0895      1.00000
    299      -5.0720      1.00000
    300      -5.0665      1.00000
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    303      -4.9891      1.00000
    304      -4.9756      1.00000
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    315      -4.4762      1.00000
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    317      -4.4065      1.00000
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    325      -4.1128      1.00000
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    331      -3.9929      1.00000
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    334      -3.8921      1.00000
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    336      -3.8616      1.00000
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    339      -3.8000      1.00000
    340      -3.7735      1.00000
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    347      -3.5745      1.00000
    348      -3.5530      1.00000
    349      -3.5374      1.00000
    350      -3.5080      1.00000
    351      -3.4910      1.00000
    352      -3.4806      1.00000
    353      -3.4557      1.00000
    354      -3.4354      1.00000
    355      -3.4181      1.00000
    356      -3.4004      1.00000
    357      -3.3689      1.00000
    358      -3.3413      1.00000
    359      -3.3272      1.00000
    360      -3.3003      1.00000
    361      -3.2766      1.00000
    362      -3.2435      1.00000
    363      -3.2111      1.00000
    364      -3.1727      1.00000
    365      -3.1429      1.00000
    366      -3.1213      1.00000
    367      -2.8604      1.00000
    368      -2.8401      1.00000
    369      -2.8202      1.00000
    370      -2.7373      1.00000
    371      -2.7242      1.00000
    372      -2.6651      1.00000
    373      -2.4959      1.00000
    374      -2.4464      1.00000
    375      -2.3198      1.00000
    376      -2.1991      1.00000
    377      -2.1834      1.00000
    378      -1.9670      1.00000
    379      -1.8897      1.00000
    380      -1.8436      1.00000
    381      -0.8837      1.00000
    382      -0.8764      1.00000
    383      -0.8285      1.00000
    384      -0.6687      1.00000
    385      -0.5009      1.00000
    386       1.6197      0.00000
    387       3.5463      0.00000
    388       4.0962      0.00000
    389       4.2874      0.00000
    390       4.4393      0.00000
    391       4.6813      0.00000
    392       4.7567      0.00000
    393       4.8588      0.00000
    394       4.9881      0.00000
    395       5.2993      0.00000
    396       5.3544      0.00000
    397       5.4002      0.00000
    398       5.4454      0.00000
    399       5.5177      0.00000
    400       5.5628      0.00000
    401       5.5817      0.00000
    402       5.6529      0.00000
    403       5.6811      0.00000
    404       5.7557      0.00000
    405       5.8246      0.00000
    406       5.8619      0.00000
    407       5.9112      0.00000
    408       5.9581      0.00000
    409       6.0053      0.00000
    410       6.0205      0.00000
    411       6.0729      0.00000
    412       6.2090      0.00000
    413       6.2946      0.00000
    414       6.3419      0.00000
    415       6.3901      0.00000
    416       6.4366      0.00000
    417       6.5144      0.00000
    418       6.5336      0.00000
    419       6.5556      0.00000
    420       6.5793      0.00000
    421       6.6858      0.00000
    422       6.7009      0.00000
    423       6.7402      0.00000
    424       6.8106      0.00000
    425       6.8770      0.00000
    426       6.8928      0.00000
    427       6.9263      0.00000
    428       6.9526      0.00000
    429       6.9886      0.00000
    430       6.9992      0.00000
    431       7.0305      0.00000
    432       7.0636      0.00000
    433       7.1140      0.00000
    434       7.1260      0.00000
    435       7.1581      0.00000
    436       7.1870      0.00000
    437       7.2045      0.00000
    438       7.2122      0.00000
    439       7.2464      0.00000
    440       7.2848      0.00000
    441       7.3195      0.00000
    442       7.3477      0.00000
    443       7.3585      0.00000
    444       7.3743      0.00000
    445       7.4157      0.00000
    446       7.4387      0.00000
    447       7.4556      0.00000
    448       7.4896      0.00000
    449       7.5422      0.00000
    450       7.5465      0.00000
    451       7.5777      0.00000
    452       7.6048      0.00000
    453       7.6382      0.00000
    454       7.6502      0.00000
    455       7.6980      0.00000
    456       7.7173      0.00000
    457       7.7733      0.00000
    458       7.7964      0.00000
    459       7.8152      0.00000
    460       7.8346      0.00000
    461       7.8412      0.00000
    462       7.8740      0.00000
    463       7.8842      0.00000
    464       7.9037      0.00000
    465       7.9407      0.00000
    466       7.9539      0.00000
    467       8.0057      0.00000
    468       8.0190      0.00000
    469       8.0873      0.00000
    470       8.1040      0.00000
    471       8.1232      0.00000
    472       8.1262      0.00000
    473       8.1461      0.00000
    474       8.1726      0.00000
    475       8.1991      0.00000
    476       8.2193      0.00000
    477       8.2476      0.00000
    478       8.2610      0.00000
    479       8.2906      0.00000
    480       8.3143      0.00000
    481       8.3867      0.00000
    482       8.4106      0.00000
    483       8.4191      0.00000
    484       8.4684      0.00000
    485       8.5334      0.00000
    486       8.5548      0.00000
    487       8.5614      0.00000
    488       8.5977      0.00000
    489       8.6238      0.00000
    490       8.6849      0.00000
    491       8.7148      0.00000
    492       8.7212      0.00000
    493       8.7531      0.00000
    494       8.8125      0.00000
    495       8.8323      0.00000
    496       8.8589      0.00000
    497       8.8935      0.00000
    498       8.9289      0.00000
    499       8.9633      0.00000
    500       8.9817      0.00000
    501       9.0438      0.00000
    502       9.0736      0.00000
    503       9.1122      0.00000
    504       9.1690      0.00000
    505       9.1770      0.00000
    506       9.2081      0.00000
    507       9.2637      0.00000
    508       9.2904      0.00000
    509       9.3252      0.00000
    510       9.3485      0.00000
    511       9.4068      0.00000
    512       9.4628      0.00000
    513       9.4900      0.00000
    514       9.5215      0.00000
    515       9.5785      0.00000
    516       9.6438      0.00000
    517       9.6938      0.00000
    518       9.7653      0.00000
    519       9.8027      0.00000
    520       9.8244      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.946  16.147 -16.361  -0.018  -0.025   0.039  -0.016  -0.021
 16.147   3.726  -6.567  -0.001  -0.004   0.001  -0.002  -0.005
-16.361  -6.567  15.452  -0.001   0.002   0.002  -0.003  -0.003
 -0.018  -0.001  -0.001 -73.607   0.013  -0.034 -64.171   0.013
 -0.025  -0.004   0.002   0.013 -73.520  -0.003   0.013 -64.095
  0.039   0.001   0.002  -0.034  -0.003 -73.546  -0.031  -0.007
 -0.016  -0.002  -0.003 -64.171   0.013  -0.031 -55.999   0.012
 -0.021  -0.005  -0.003   0.013 -64.095  -0.007   0.012 -55.933
  0.033   0.003   0.006  -0.031  -0.007 -64.115  -0.028  -0.010
  0.005   0.010  -0.024   8.390  -0.009   0.003   4.857  -0.013
  0.018   0.017  -0.042  -0.009   8.413   0.037  -0.013   4.870
 -0.008  -0.019   0.046   0.003   0.037   8.381   0.010   0.045
 -0.040  -0.004  -0.010   0.021  -0.001  -0.011   0.020   0.001
  0.017   0.006   0.008  -0.010  -0.008  -0.001  -0.010  -0.008
  0.035  -0.006   0.010   0.007  -0.013  -0.014   0.006  -0.013
 -0.010  -0.020  -0.002  -0.001   0.020  -0.011   0.001   0.021
  0.036   0.004   0.006   0.009  -0.000   0.023   0.007  -0.001
  0.008  -0.002   0.062  -0.011   0.007  -0.003  -0.007   0.005
  0.008   0.000  -0.051   0.001   0.000   0.007  -0.001  -0.001
 -0.032   0.006  -0.001  -0.004   0.004   0.009  -0.002   0.001
 -0.043   0.005   0.108   0.007  -0.002  -0.009   0.005  -0.001
 -0.007   0.001  -0.053  -0.009  -0.005  -0.007  -0.006  -0.004
  0.015   0.024  -0.019  -0.006  -0.009   0.015  -0.009  -0.010
 -0.024  -0.020   0.014   0.012   0.008  -0.009   0.013   0.010
  0.026  -0.002   0.006  -0.002   0.012   0.000  -0.003   0.014
  0.079   0.042  -0.030  -0.009  -0.018   0.027  -0.010  -0.022
 -0.015  -0.021   0.019   0.004   0.008  -0.012   0.003   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.012   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.025  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.915  16.134 -16.381  -0.027  -0.038   0.050  -0.025  -0.035
 16.134   3.746  -6.501   0.004   0.003  -0.005   0.004   0.003
-16.381  -6.501  15.822  -0.023  -0.032   0.038  -0.012  -0.017
 -0.027   0.004  -0.023 -73.567  -0.001  -0.012 -64.144   0.004
 -0.038   0.003  -0.032  -0.001 -73.521   0.010   0.004 -64.099
  0.050  -0.005   0.038  -0.012   0.010 -73.547  -0.016  -0.000
 -0.025   0.004  -0.012 -64.144   0.004  -0.016 -55.978   0.006
 -0.035   0.003  -0.017   0.004 -64.099  -0.000   0.006 -55.935
  0.045  -0.005   0.019  -0.016  -0.000 -64.118  -0.017  -0.006
 -0.020   0.003   0.024   8.399  -0.043   0.045   4.874  -0.048
 -0.020   0.005   0.031  -0.043   8.358   0.083  -0.048   4.826
  0.031  -0.005  -0.044   0.045   0.083   8.329   0.052   0.092
 -0.017  -0.024   0.027   0.021   0.008  -0.021   0.017   0.007
  0.003   0.022  -0.023  -0.012  -0.016   0.008  -0.009  -0.012
  0.022   0.003  -0.007   0.006  -0.014  -0.010   0.005  -0.010
  0.003  -0.043   0.040   0.008   0.030  -0.025   0.007   0.025
  0.014   0.019  -0.019   0.005  -0.006   0.026   0.003  -0.006
 -0.028   0.011   0.065  -0.017  -0.005   0.014  -0.017  -0.003
  0.034  -0.010  -0.056   0.010   0.014  -0.005   0.010   0.013
 -0.013  -0.000  -0.003  -0.004   0.012   0.007  -0.004   0.012
 -0.073   0.020   0.114  -0.005  -0.023   0.015  -0.003  -0.021
  0.022  -0.008  -0.053  -0.007   0.003  -0.018  -0.007   0.002
  0.070   0.037  -0.020   0.034   0.004  -0.022   0.031   0.004
 -0.068  -0.031   0.017  -0.025  -0.026   0.004  -0.023  -0.024
  0.000  -0.006   0.005   0.008  -0.028  -0.016   0.007  -0.026
  0.135   0.061  -0.034   0.004   0.038  -0.028   0.004   0.035
 -0.056  -0.030   0.017   0.018  -0.001   0.032   0.017  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.003   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.000   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.005   0.003  -0.002   0.031   0.047  -0.041   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.025   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.002  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.000   0.002  -0.003  -0.032   0.032   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.094   0.000  -0.026  -0.045   0.033   0.027   0.050  -0.037  -0.002  -0.003   0.003   0.158  -0.131  -0.025   0.267
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.353   0.009   0.007  -0.009   0.028  -0.030   0.024   0.022
 -0.000  -0.045   0.002   0.254   2.533  -0.528  -0.272  -0.585   0.565   0.007   0.017  -0.014   0.022  -0.018  -0.035   0.075
  0.001   0.033  -0.002  -0.329  -0.528   2.805   0.353   0.565  -0.878  -0.009  -0.014   0.024  -0.064   0.035  -0.023  -0.102
  0.001   0.027  -0.001  -0.286  -0.272   0.353   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.033  -0.026  -0.025
  0.000   0.050  -0.002  -0.272  -0.585   0.565   0.291   0.645  -0.604  -0.008  -0.017   0.016  -0.024   0.020   0.038  -0.082
 -0.001  -0.037   0.002   0.353   0.565  -0.878  -0.377  -0.604   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.112
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.001  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.001   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.158  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.035   0.033   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.033
 -0.000  -0.025  -0.000   0.024  -0.035  -0.023  -0.026   0.038   0.025   0.000  -0.001  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.022   0.075  -0.102  -0.025  -0.082   0.112   0.001   0.002  -0.003  -0.036   0.033   0.011   1.937
 -0.001  -0.133   0.000  -0.008  -0.022   0.065   0.010   0.024  -0.071  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.018  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.014   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.010   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.009   0.003   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.048   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.004
 -0.000   0.019   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.002  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.000   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.008   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.019  -0.000  -0.000   0.000   0.002  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.001   0.001   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002   0.001  -0.002
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.000
  0.001  -0.005  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.001
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.533  -0.001  -0.208  -0.328   0.409   0.227   0.358  -0.445  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.208   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.328   0.000   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.088
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.023
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.057   0.064  -0.096
 -0.000  -0.445   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.370   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.009  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.057  -0.037  -0.002  -0.002   0.001  -0.009   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.088  -0.094  -0.023  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.053  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  0.000   0.001  -0.000   0.000   0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   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 EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2707: real time      0.2714
    STRESS:  cpu time      2.8041: real time      2.8107
    FORCOR:  cpu time      0.4282: real time      0.4292
    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   986.83335   986.83335   986.83335
  Ewald     518.81147   940.09026 -4069.61800 -1017.36946 -1047.59761 -1565.77581
  Hartree 23509.48390 23986.90313 19455.20029  -937.77783  -905.08987 -1448.06921
  E(xc)   -4580.41169 -4580.15508 -4579.54407    -0.13600    -0.01995    -0.35666
  Local  -39405.56664-40312.51758-30767.61798  1952.40679  1955.79359  3011.07040
  n-local   435.58200   426.32570   420.09343    -0.86788    -2.02504     3.43165
  augment  3756.85749  3759.11004  3760.22396     0.31989    -1.21212     0.76931
  Kinetic 14775.10085 14792.60864 14793.36641     3.00838     0.23713    -2.19540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.30927    -0.80154    -1.06261    -0.41611     0.08614    -1.12572
  in kB      -2.28578    -0.55364    -0.73396    -0.28741     0.05950    -0.77756
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.58
      direct lattice vectors                 reciprocal lattice vectors
    13.517471421  0.043838547  0.116400624     0.073844154  0.041885966 -0.000192909
    -6.720593132 11.847494455 -0.169829142    -0.000280707  0.084259194  0.000864692
     0.121714911 -0.147985180 14.459807700    -0.000597738  0.000652437  0.069168922

  length of vectors
    13.518043666 13.621979990 14.461077168     0.084896586  0.084264098  0.069174581


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.171E+03 -.291E+03 -.139E+03   -.174E+03 0.293E+03 0.143E+03   0.173E+01 -.249E+01 -.168E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.248E+03   -.677E+01 0.121E+01 -.219E+01
   -.311E+03 0.846E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.908E+01 -.107E+01 0.174E+01
   -.134E+03 -.217E+03 0.153E+03   0.134E+03 0.219E+03 -.153E+03   0.152E+01 -.284E+00 -.305E+01
   0.258E+03 0.154E+03 -.296E+03   -.259E+03 -.156E+03 0.295E+03   -.107E+01 0.306E+01 0.244E+01
   -.446E+02 -.253E+03 -.242E+03   0.439E+02 0.255E+03 0.243E+03   0.184E+01 -.422E+00 -.583E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.613E+01 -.143E+01 0.657E+00
   -.842E+02 0.534E+03 0.389E+03   0.855E+02 -.539E+03 -.390E+03   0.128E+01 0.504E+01 -.358E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.686E+01 0.205E+01 -.172E+01
   -.203E+03 -.942E+02 0.160E+03   0.207E+03 0.965E+02 -.166E+03   -.355E+01 -.184E+01 0.579E+01
   -.668E+02 0.266E+03 0.287E+03   0.645E+02 -.266E+03 -.279E+03   0.241E+01 0.861E+00 -.745E+01
   0.917E+02 -.259E+03 -.232E+03   -.885E+02 0.260E+03 0.225E+03   -.315E+01 -.145E+01 0.698E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.260E+01 -.437E+01
   0.496E+00 0.243E+03 0.189E+03   -.309E+01 -.241E+03 -.187E+03   0.249E+01 -.199E+01 -.156E+01
   -.474E+03 -.222E+03 0.294E+03   0.472E+03 0.220E+03 -.292E+03   0.239E+01 0.156E+01 -.237E+01
   0.172E+03 0.511E+03 0.225E+03   -.165E+03 -.511E+03 -.227E+03   -.663E+01 0.425E+00 0.261E+01
   -.205E+03 0.437E+02 -.991E+02   0.208E+03 -.498E+02 0.106E+03   -.291E+01 0.610E+01 -.696E+01
   -.399E+03 0.271E+03 -.340E+03   0.398E+03 -.273E+03 0.331E+03   0.111E+01 0.215E+01 0.860E+01
   0.308E+03 -.908E+02 0.194E+03   -.307E+03 0.929E+02 -.184E+03   -.671E+00 -.215E+01 -.102E+02
   0.291E+03 -.190E+03 0.167E+03   -.294E+03 0.197E+03 -.174E+03   0.342E+01 -.621E+01 0.694E+01
   -.428E+02 -.323E+03 -.132E+03   0.345E+02 0.323E+03 0.136E+03   0.848E+01 -.332E+00 -.430E+01
   0.236E+03 0.200E+03 -.187E+03   -.229E+03 -.195E+03 0.185E+03   -.698E+01 -.512E+01 0.225E+01
   -.111E+03 -.382E+03 -.290E+03   0.113E+03 0.381E+03 0.290E+03   -.273E+01 0.682E+00 0.122E+00
   0.126E+03 0.370E+02 -.511E+02   -.125E+03 -.332E+02 0.504E+02   -.103E+01 -.398E+01 0.732E+00
   0.141E+03 0.126E+03 -.156E+03   -.139E+03 -.131E+03 0.154E+03   -.207E+01 0.467E+01 0.136E+01
   -.426E+02 -.194E+03 -.110E+03   0.460E+02 0.195E+03 0.106E+03   -.357E+01 -.434E+00 0.359E+01
   0.102E+03 -.718E+02 0.929E+02   -.102E+03 0.723E+02 -.912E+02   -.106E+00 -.437E+00 -.185E+01
   0.186E+03 -.809E+02 0.992E+02   -.186E+03 0.802E+02 -.104E+03   0.113E+00 0.662E+00 0.528E+01
   -.890E+02 0.730E+02 -.635E+02   0.891E+02 -.722E+02 0.698E+02   -.496E-01 -.917E+00 -.646E+01
   -.191E+03 0.637E+02 -.156E+03   0.191E+03 -.637E+02 0.154E+03   0.293E+00 0.135E+00 0.132E+01
   -.491E+02 0.806E+02 -.123E+03   0.518E+02 -.770E+02 0.121E+03   -.285E+01 -.362E+01 0.272E+01
   0.788E+02 0.129E+03 0.526E+02   -.816E+02 -.131E+03 -.496E+02   0.283E+01 0.187E+01 -.309E+01
   -.984E+02 -.450E+02 0.811E+02   0.955E+02 0.493E+02 -.790E+02   0.296E+01 -.466E+01 -.210E+01
   -.908E+01 0.144E+03 0.116E+03   0.810E+01 -.141E+03 -.120E+03   0.845E+00 -.306E+01 0.343E+01
   -.166E+03 -.111E+03 0.899E+02   0.164E+03 0.108E+03 -.887E+02   0.130E+01 0.334E+01 -.126E+01
   0.567E+02 -.695E+02 0.140E+03   -.596E+02 0.660E+02 -.138E+03   0.299E+01 0.364E+01 -.211E+01
   -.495E+01 -.146E+03 -.922E+02   0.641E+01 0.143E+03 0.949E+02   -.137E+01 0.314E+01 -.283E+01
   -.200E+03 0.405E+02 -.199E+03   0.215E+03 -.745E+02 0.205E+03   -.154E+02 0.343E+02 -.610E+01
   -.196E+03 0.226E+03 -.964E+02   0.214E+03 -.242E+03 0.928E+02   -.180E+02 0.157E+02 0.369E+01
   0.820E+02 -.150E+03 -.233E+03   -.609E+02 0.163E+03 0.253E+03   -.214E+02 -.137E+02 -.200E+02
   -.102E+03 -.151E+03 0.251E+03   0.132E+03 0.149E+03 -.264E+03   -.292E+02 0.244E+01 0.135E+02
   0.240E+03 0.602E+02 0.277E+03   -.248E+03 -.488E+02 -.302E+03   0.753E+01 -.117E+02 0.255E+02
   0.247E+02 -.914E+01 -.382E+03   0.920E+00 0.196E+02 0.399E+03   -.253E+02 -.104E+02 -.170E+02
   -.145E+03 -.120E+03 0.286E+03   0.173E+03 0.107E+03 -.296E+03   -.283E+02 0.121E+02 0.105E+02
   0.348E+02 -.608E+02 -.136E+03   -.438E+02 0.655E+02 0.139E+03   0.867E+01 -.481E+01 -.319E+01
   0.187E+03 -.299E+02 0.239E+03   -.202E+03 0.646E+02 -.247E+03   0.151E+02 -.342E+02 0.777E+01
   -.959E+02 -.730E+02 0.318E+03   0.884E+02 0.822E+02 -.322E+03   0.816E+01 -.959E+01 0.346E+01
   -.138E+03 -.124E+03 -.379E+03   0.139E+03 0.113E+03 0.407E+03   -.119E+01 0.117E+02 -.275E+02
   0.728E+02 -.506E+02 0.327E+03   -.531E+02 0.343E+02 -.347E+03   -.198E+02 0.163E+02 0.197E+02
   0.637E+02 0.109E+03 -.261E+03   -.842E+02 -.922E+02 0.283E+03   0.205E+02 -.163E+02 -.228E+02
   -.175E+02 0.135E+03 0.269E+03   -.895E+01 -.145E+03 -.288E+03   0.266E+02 0.103E+02 0.188E+02
   -.870E+01 0.777E+02 -.372E+03   -.205E+02 -.737E+02 0.386E+03   0.289E+02 -.409E+01 -.138E+02
   -.335E+02 0.410E+02 0.150E+03   0.419E+02 -.454E+02 -.152E+03   -.871E+01 0.442E+01 0.211E+01
   0.162E+03 0.126E+03 -.291E+03   -.189E+03 -.114E+03 0.304E+03   0.278E+02 -.126E+02 -.136E+02
   -.817E+02 0.350E+02 0.306E+03   0.600E+02 -.488E+02 -.325E+03   0.219E+02 0.140E+02 0.187E+02
   -.189E+03 -.200E+03 0.707E+02   0.175E+03 0.216E+03 -.591E+02   0.138E+02 -.166E+02 -.116E+02
   -.928E+02 -.838E+02 -.208E+03   0.913E+02 0.817E+02 0.223E+03   0.137E+01 0.216E+01 -.149E+02
   0.392E+03 -.730E+02 0.196E+03   -.420E+03 0.585E+02 -.200E+03   0.280E+02 0.143E+02 0.421E+01
   -.104E+03 0.286E+03 -.392E+02   0.124E+03 -.293E+03 0.551E+02   -.205E+02 0.767E+01 -.160E+02
   -.336E+03 -.342E+03 0.340E+02   0.345E+03 0.372E+03 -.271E+02   -.946E+01 -.308E+02 -.705E+01
   0.401E+03 0.502E+01 -.102E+02   -.429E+03 -.227E+02 0.231E+02   0.282E+02 0.176E+02 -.129E+02
   -.247E+03 0.256E+03 0.185E+03   0.285E+03 -.264E+03 -.190E+03   -.377E+02 0.775E+01 0.490E+01
   0.461E+03 0.196E+02 -.115E+03   -.482E+03 -.232E+02 0.124E+03   0.216E+02 0.367E+01 -.919E+01
   0.156E+01 0.385E+03 -.130E+03   0.159E+02 -.400E+03 0.154E+03   -.178E+02 0.154E+02 -.248E+02
   0.378E+02 -.310E+03 -.674E+01   -.561E+02 0.316E+03 -.946E+01   0.189E+02 -.739E+01 0.164E+02
   -.445E+03 -.440E+02 0.140E+03   0.467E+03 0.474E+02 -.149E+03   -.221E+02 -.337E+01 0.912E+01
   0.277E+03 -.290E+03 -.137E+03   -.314E+03 0.300E+03 0.138E+03   0.370E+02 -.101E+02 -.409E+00
   0.260E+01 -.347E+03 0.173E+03   -.190E+02 0.361E+03 -.200E+03   0.165E+02 -.141E+02 0.274E+02
   -.415E+03 0.529E+02 -.147E+03   0.443E+03 -.392E+02 0.148E+03   -.281E+02 -.137E+02 -.877E+00
   -.395E+03 0.423E+02 -.641E+02   0.423E+03 -.233E+02 0.539E+02   -.285E+02 -.186E+02 0.101E+02
   0.339E+03 0.298E+03 -.147E+03   -.339E+03 -.329E+03 0.143E+03   0.119E+01 0.318E+02 0.327E+01
   0.152E+03 0.211E+03 -.228E+02   -.139E+03 -.230E+03 0.102E+02   -.134E+02 0.189E+02 0.126E+02
   0.382E+02 0.114E+03 0.245E+03   -.337E+02 -.110E+03 -.260E+03   -.449E+01 -.381E+01 0.149E+02
   0.842E+02 -.338E+03 -.233E+03   -.636E+02 0.361E+03 0.245E+03   -.209E+02 -.232E+02 -.121E+02
   -.852E+02 -.298E+03 -.393E+03   0.897E+02 0.311E+03 0.415E+03   -.480E+01 -.131E+02 -.216E+02
   0.212E+03 0.161E+03 -.286E+03   -.238E+03 -.148E+03 0.308E+03   0.258E+02 -.132E+02 -.217E+02
   0.930E+01 0.219E+03 0.305E+03   -.324E+02 -.230E+03 -.329E+03   0.235E+02 0.110E+02 0.245E+02
   0.111E+02 -.206E+03 0.372E+03   -.909E+01 0.202E+03 -.402E+03   -.186E+01 0.368E+01 0.300E+02
   0.965E+02 0.244E+03 -.476E+03   -.103E+03 -.239E+03 0.507E+03   0.674E+01 -.431E+01 -.306E+02
   -.909E+02 0.335E+03 0.253E+03   0.711E+02 -.358E+03 -.264E+03   0.204E+02 0.232E+02 0.112E+02
   0.208E+03 -.226E+02 -.368E+03   -.215E+03 0.306E+02 0.387E+03   0.719E+01 -.809E+01 -.189E+02
   -.193E+03 0.379E+02 0.404E+03   0.200E+03 -.470E+02 -.424E+03   -.660E+01 0.891E+01 0.202E+02
   -.279E+03 -.223E+03 0.350E+03   0.303E+03 0.209E+03 -.371E+03   -.242E+02 0.135E+02 0.215E+02
   -.406E+01 -.289E+03 -.373E+03   0.287E+02 0.300E+03 0.397E+03   -.246E+02 -.999E+01 -.240E+02
   0.103E+03 0.395E+03 0.462E+03   -.110E+03 -.407E+03 -.482E+03   0.728E+01 0.111E+02 0.204E+02
   0.256E+03 -.476E+02 0.271E+03   -.256E+03 0.734E+02 -.285E+03   0.620E+00 -.260E+02 0.146E+02
   -.161E+03 0.200E+02 -.290E+03   0.156E+03 -.428E+02 0.312E+03   0.526E+01 0.229E+02 -.221E+02
   0.248E+03 -.693E+02 0.341E+03   -.240E+03 0.912E+02 -.362E+03   -.740E+01 -.215E+02 0.204E+02
   0.123E+03 0.114E+03 0.386E+03   -.114E+03 -.108E+03 -.408E+03   -.914E+01 -.601E+01 0.223E+02
   -.121E+03 -.111E+03 -.381E+03   0.112E+03 0.104E+03 0.405E+03   0.905E+01 0.631E+01 -.238E+02
   -.334E+03 0.879E+02 -.354E+03   0.334E+03 -.114E+03 0.369E+03   0.351E+00 0.256E+02 -.152E+02
   0.308E+03 -.338E+03 -.103E+03   -.333E+03 0.359E+03 0.943E+02   0.247E+02 -.211E+02 0.893E+01
   0.164E+03 -.433E+03 0.430E+02   -.169E+03 0.455E+03 -.455E+02   0.579E+01 -.219E+02 0.263E+01
   0.133E+03 0.270E+03 -.397E+02   -.135E+03 -.283E+03 0.176E+02   0.285E+01 0.138E+02 0.221E+02
   -.213E+03 -.167E+02 -.190E+03   0.217E+03 0.167E+02 0.185E+03   -.421E+01 0.176E+00 0.459E+01
   0.262E+03 0.354E+03 -.124E+03   -.273E+03 -.361E+03 0.101E+03   0.116E+02 0.710E+01 0.235E+02
   0.320E+03 0.338E+03 0.112E+03   -.337E+03 -.352E+03 -.122E+03   0.165E+02 0.141E+02 0.974E+01
   -.307E+03 0.400E+02 -.841E+02   0.329E+03 -.408E+02 0.602E+02   -.216E+02 0.805E+00 0.235E+02
   -.505E+03 -.608E+02 -.722E+02   0.529E+03 0.675E+02 0.501E+02   -.239E+02 -.661E+01 0.222E+02
   0.138E+03 -.342E+03 -.609E+02   -.146E+03 0.352E+03 0.337E+02   0.833E+01 -.968E+01 0.269E+02
   0.386E+03 0.594E+02 0.466E+02   -.409E+03 -.686E+02 -.233E+02   0.235E+02 0.900E+01 -.229E+02
   -.746E+02 0.213E+03 0.341E+02   0.800E+02 -.218E+03 -.767E+01   -.539E+01 0.479E+01 -.269E+02
   0.460E+03 -.946E+00 0.137E+03   -.482E+03 0.232E+01 -.128E+03   0.215E+02 -.116E+01 -.926E+01
   0.331E+03 -.335E+02 0.115E+03   -.356E+03 0.354E+02 -.936E+02   0.243E+02 -.190E+01 -.218E+02
   -.321E+03 0.317E+03 0.137E+03   0.346E+03 -.337E+03 -.129E+03   -.250E+02 0.195E+02 -.842E+01
   -.233E+03 0.543E+03 -.614E+02   0.241E+03 -.564E+03 0.657E+02   -.739E+01 0.214E+02 -.430E+01
   -.165E+03 -.197E+03 0.844E+02   0.175E+03 0.200E+03 -.598E+02   -.104E+02 -.274E+01 -.250E+02
   -.318E+03 -.325E+03 -.800E+02   0.335E+03 0.338E+03 0.901E+02   -.173E+02 -.130E+02 -.972E+01
   -.193E+03 -.376E+03 0.274E+02   0.197E+03 0.392E+03 -.509E+01   -.398E+01 -.157E+02 -.223E+02
 -----------------------------------------------------------------------------------------------
   -.709E+01 -.260E-02 0.116E+02   0.108E-11 -.216E-11 -.318E-12   0.110E+02 0.356E+01 -.165E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74049      3.66640      4.63681        -1.394790     -0.453462      2.244741
     -1.19814      2.59775     12.86043         1.222490      1.292377     -0.332779
      8.09127      9.16371      1.55154         2.033918     -0.647151     -1.308488
      3.02385      7.82985      7.95037         0.957174      1.716560     -2.597647
      4.04096      3.96184      6.42662        -2.744078      0.756539      1.710015
     -1.16701     10.39730     11.26259         1.178814      0.740420      0.298590
      4.86750      9.10006      1.40935        -0.723077     -0.667958      0.117439
      8.07233      1.30952      3.24128         2.509059      0.139229     -1.355087
      2.02791      2.63472     12.99605         0.140833      0.011399     -1.898646
     -3.59329     11.58445     12.98937        -0.003551      0.410181     -0.252585
      5.41463      8.92698     12.82513         0.093540     -0.143274     -0.192843
      1.47919      2.81254      1.58220         0.012577      0.095744      0.120154
     10.47237      0.16719      1.42089         0.002826      0.200443     -0.116103
     -1.35748      5.20875      7.98661        -0.135321      0.159360      0.162508
      9.60772      3.96293      3.35164        -0.118292      0.005141      0.189898
      5.02041      1.15824      3.37715        -0.195328     -0.055856     -0.001470
      1.79873      5.09711     11.20116         0.070339     -0.010597      0.368008
      8.41709      1.07624      6.30150        -0.070105     -0.015563      0.033213
     -1.48316     10.66130      8.20804         0.025870     -0.067491     -0.329379
      5.12423      6.66241      3.25244        -0.284031      0.177394     -0.213532
      1.83125     10.58686     11.12025         0.112615     -0.186081     -0.035825
     -2.66256      7.77917     11.11467        -0.140236     -0.276577      0.033750
      8.38383      6.53146      6.41436        -0.085072     -0.250061     -0.059300
     -1.30983      5.05462     11.17649         0.078430     -0.079122      0.040389
      5.30482      1.26956      6.59239        -0.165916     -0.091019     -0.017371
      5.33384      6.69098      6.48911        -0.048086     -0.049876      0.110332
     -2.87823      7.84022      8.05320         0.021579     -0.040602     -0.070226
      3.57501      3.93735      3.36147        -0.291321     -0.123922     -0.068324
      3.26434      7.84620     11.11447        -0.012562     -0.055412      0.102699
      9.88372      3.87292      6.40436         0.061393      0.096759      0.056476
     -4.05248     11.83265      1.69253        -0.093153      0.091522      0.261182
      1.69552      5.11012      7.94405        -0.131547     -0.003557      0.061290
      1.60070     10.45574      7.89165        -0.099162     -0.156382      0.199694
     -5.02212      8.95858     12.94502        -0.210216     -0.200476      0.043542
      8.24279      6.69774      3.24590        -0.049016     -0.047641      0.005047
     10.91724     -0.07561     12.75278        -0.076338     -0.018364      0.122623
     11.91541      2.78565      1.44919         0.112161     -0.079110     -0.017113
     11.86948      1.27602      1.56046        -0.085548      0.104136     -0.049197
     -1.28137      8.77485     11.05658         0.042753     -0.094295      0.090283
      0.11427      5.35175     11.61489        -0.209260     -0.121410      0.033176
     -1.69985      6.89273      7.72612         0.400068      0.146252      0.439970
      2.16703      6.53147      7.46349        -0.272764     -0.272413      0.034332
      6.78350      1.43462      6.88401         0.345447      0.109878      0.211109
      5.19715     10.63292     12.42341        -0.022812     -0.094003      0.130752
      6.52555      9.22869      1.55446        -0.310584     -0.107940      0.104556
     -4.97707     10.46335     12.79916         0.129733      0.548026      0.140294
      8.16390      2.98317      3.48000         0.686723     -0.380562     -0.203387
      4.78996      5.31592      6.98233        -0.002339      0.153472      0.118098
      4.41191      2.75074      2.94557        -0.085654     -0.115646     -0.010486
      2.43848      9.00441     11.60377        -0.078628      0.067149     -0.028851
      0.13456     10.29186      7.55980        -0.012847     -0.051833     -0.054081
      8.73533      4.85537      6.71294        -0.472156     -0.175722     -0.327588
      0.36678      2.52960     12.87798        -0.360452      0.020214     -0.016681
      1.68326      1.13055      2.08172         0.159562     -0.354950     -0.114159
      6.81007      6.39174      2.84360         0.068370      0.187770     -0.152318
     10.88380      3.49088      2.29486        -0.240129      0.109497      0.129270
     -2.23563     10.82946     12.36052        -0.146658      0.020298      0.092139
     -1.78318      3.72148     11.83058         0.016292     -0.313992      0.100487
     11.07824      4.18292      7.30105        -0.616436      0.446852      0.022538
      4.49407      7.75270      7.25756        -0.356208      0.057455     -0.075701
      4.67206      0.16100      7.39561         0.036319     -0.109408      0.070599
      4.72274      7.99301     11.48759        -0.097362      0.079089     -0.022497
      4.43038      7.95919      2.44352        -0.076412      0.029063      0.083677
      3.79961      0.02244      2.87717        -0.342231     -0.014624     -0.136653
     -4.04343      7.52401      7.11618         0.461118     -0.576958      0.169943
      2.48612      3.78272     11.98098        -0.079817      0.043461      0.060750
      2.15587      3.82385      2.85942         0.476611     -0.099513      0.228791
      3.10331     11.71495     11.53083        -0.027224     -0.051469     -0.038927
      8.70056      8.00387      2.53895         0.017418      0.053985     -0.052786
      2.25271     11.59599      7.14459         0.138753      0.380840     -0.145316
      2.61056      4.07713      7.27757         0.252597      0.013370     -0.192689
     -4.00929      8.21156     12.12058         0.046998     -0.009322      0.032851
      9.15940      0.96567      2.13834        -0.063363      0.107573      0.270633
     -0.21481      3.25206      1.65741        -0.295043     -0.048171     -0.002278
      0.30460     10.82850     11.75931        -0.302877     -0.112530      0.031482
     -2.26137      6.13371     11.62831        -0.265298     -0.124281      0.348317
      0.29163      4.91196      7.43470         0.377464     -0.203919     -0.010595
      2.30789      9.13670      7.36580         0.146912     -0.264775      0.112439
      4.61237      2.60384      7.07943        -0.280924     -0.122050      0.228096
      7.10167      8.49015     12.75727         0.449469      0.281108      0.166599
      4.23203     10.49593      1.82678         0.067604     -0.157561     -0.017760
      2.63192      1.23862     12.55054         0.103301     -0.184831      0.067398
      9.17225      5.58284      2.81679        -0.076340      0.085988      0.053835
      6.74616      6.85145      6.96957         0.065136      0.197609     -0.015735
      6.58275      0.95269      2.77294        -0.239079     -0.229721     -0.221445
     -2.45575      9.27191      7.79261        -0.109648     -0.143028      0.207410
      2.69593      6.53563     11.57820        -0.065415      0.074907     -0.160389
      4.22042      5.22264      2.92383         0.016855      0.330887     -0.302053
     11.70086      1.23999     12.45229        -0.054582     -0.217506      0.010026
     -4.82371     10.51122      2.00887        -0.074344     -0.121502     -0.036827
      9.41957      2.45830      6.69286         0.032357     -0.361370      0.037971
     11.68162      3.04004     14.42702        -0.064097      0.055123      0.151929
     -1.46062     11.09942      9.83033         0.069965     -0.053097      0.178623
     -1.37473      4.81934      9.67411         0.020179     -0.096127      0.001467
      3.21322      7.83406      9.53054         0.039253      0.114023     -0.013193
      4.97667      1.10520      5.12883        -0.028716     -0.058473      0.339395
      4.71375      8.56108     14.33276        -0.044008     -0.093269      0.260041
     -3.51212     11.79153      0.29156         0.296340      0.053626     -0.454562
     10.32261      4.05919      4.95133         0.129143      0.065754      0.091280
      5.10063      6.87480      5.02222        -0.007145     -0.160279     -0.333070
     -3.33810      7.60759      9.48732         0.082358     -0.259239      0.558492
      1.83367      5.02115      9.43270        -0.064018     -0.076648     -0.337497
      3.43016      3.97269      4.93441        -0.207952      0.182391      0.248300
     10.31399     -0.01105     14.13392        -0.061676     -0.014290     -0.219040
     -4.79059      8.75037     -0.01700        -0.109650      0.027090      0.354404
      8.41656      0.64224      4.66730        -0.051896     -0.287477      0.118435
      1.88783     10.53203      9.36543        -0.264023     -0.100046     -0.323111
      2.19684      3.13952      0.07788         0.007572      0.057190      0.390065
      8.36520      6.96650      4.73760        -0.119477      0.056656      0.133747
 -----------------------------------------------------------------------------------
    total drift:                                3.953236      3.554454     -4.835931


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.53839021 eV

  energy  without entropy=    -1007.53839021  energy(sigma->0) =    -1007.53839021
 
 d Force =-0.7409473E-02[-0.153E-01, 0.463E-03]  d Energy =-0.7173864E-02-0.236E-03
 d Force =-0.9153788E+00[-0.917E+00,-0.914E+00]  d Ewald  =-0.9677940E+00 0.524E-01


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


    POTLOK:  cpu time      2.2956: real time      2.3010


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


 stress matrix after NEB project (eV)
     -3.30927     -0.41632     -1.12572
     -0.41611     -0.80154      0.08857
     -1.12593      0.08614     -1.06261
  FORCES: max atom, RMS     3.320612    0.766296
  FORCE total and by dimension    8.000363    2.744078
  Stress total and by dimension    3.952162    3.309274
 Steepest descent step on ions:
 trial-energy change:    0.007174  1 .order    0.007480   -0.000471    0.015431
  (g-gl).g = 0.471E-03      g.g   = 0.471E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.463E-03   g(Stress)= 0.830E-05 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.03336  (harmonic =   0.02964) maximal distance =0.00002630
 next E    = -1007.545572   (d E  =  -0.00001)


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


    WAVPRE:  cpu time      0.0196: real time      0.0199
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46412.49 KBytes
  max/ min on nodes  :       1729.90       1036.73

    ORTHCH:  cpu time      0.1657: real time      0.1661
    POTLOK:  cpu time      2.3325: real time      2.3380
    EDDIAG:  cpu time      0.4966: real time      0.4978
    CHARGE:  cpu time      0.1925: real time      0.1930
     LOOP+:  cpu time   1459.7856: real time   1470.2149


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




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


    POTLOK:  cpu time      0.5266: real time      0.5278
    SETDIJ:  cpu time      1.8830: real time      1.8875
    TRIAL :  cpu time      1.9222: real time      1.9269
    CORREC:  cpu time     13.0237: real time     13.0555
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time     17.5236: real time     17.5663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6872385E-02  (-0.5337521E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2367096 magnetization       0.0253289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.43734749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90840043
  PAW double counting   =     84652.43519642   -92086.16031147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.13280586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54526078 eV

  energy without entropy =    -1007.54526078  energy(sigma->0) =    -1007.54526078


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




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


    POTLOK:  cpu time      0.5167: real time      0.5179
    SETDIJ:  cpu time      1.8946: real time      1.8991
    TRIAL :  cpu time      1.9524: real time      1.9573
    CORREC:  cpu time     13.0512: real time     13.0830
    CHARGE:  cpu time      0.1615: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time     17.5773: real time     17.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5627036E-05  (-0.4721119E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2365783 magnetization       0.0253260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.42082217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90778856
  PAW double counting   =     84652.41562760   -92086.13250337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.15696422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54526641 eV

  energy without entropy =    -1007.54526641  energy(sigma->0) =    -1007.54526641


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




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


    POTLOK:  cpu time      0.4793: real time      0.4804
    SETDIJ:  cpu time      1.8743: real time      1.8787
    TRIAL :  cpu time      1.8541: real time      1.8587
    CORREC:  cpu time     13.0103: real time     13.0434
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time     17.3715: real time     17.4152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8333009E-05  (-0.4140000E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2363796 magnetization       0.0253216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.39470008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90682669
  PAW double counting   =     84652.38468562   -92086.08865249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.19504167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54527474 eV

  energy without entropy =    -1007.54527474  energy(sigma->0) =    -1007.54527474


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




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


    POTLOK:  cpu time      0.4627: real time      0.4641
    SETDIJ:  cpu time      1.8616: real time      1.8665
    TRIAL :  cpu time      1.8454: real time      1.8503
    CORREC:  cpu time     13.2133: real time     13.2491
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time     17.5406: real time     17.5879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148948E-04  (-0.3595475E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2360965 magnetization       0.0253153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.35467317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90536487
  PAW double counting   =     84652.33723211   -92086.02167132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.25314591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54528623 eV

  energy without entropy =    -1007.54528623  energy(sigma->0) =    -1007.54528623


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




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


    POTLOK:  cpu time      0.4868: real time      0.4880
    SETDIJ:  cpu time      1.8585: real time      1.8633
    TRIAL :  cpu time      1.8505: real time      1.8557
    CORREC:  cpu time     13.0381: real time     13.0734
    CHARGE:  cpu time      0.1779: real time      0.1783
    --------------------------------------------
      LOOP:  cpu time     17.4132: real time     17.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406528E-04  (-0.1921438E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2357356 magnetization       0.0253069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.29652226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90326976
  PAW double counting   =     84652.26817981   -92085.92483313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.33700166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54530029 eV

  energy without entropy =    -1007.54530029  energy(sigma->0) =    -1007.54530029


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




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


    POTLOK:  cpu time      0.4675: real time      0.4689
    SETDIJ:  cpu time      1.8641: real time      1.8690
    TRIAL :  cpu time      2.1150: real time      2.1210
    CORREC:  cpu time     13.0104: real time     13.0454
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time     17.6108: real time     17.6585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1488008E-04  (-0.1187009E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2353645 magnetization       0.0252972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.21953182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90056670
  PAW double counting   =     84652.17631552   -92085.79757684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.44669593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54531517 eV

  energy without entropy =    -1007.54531517  energy(sigma->0) =    -1007.54531517


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




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


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8673: real time      1.8721
    TRIAL :  cpu time      1.8961: real time      1.9015
    CORREC:  cpu time     13.0700: real time     13.1054
    CHARGE:  cpu time      0.1771: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time     17.4759: real time     17.5232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291072E-04  (-0.2646843E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2351338 magnetization       0.0252894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.13302471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89770831
  PAW double counting   =     84652.07189082   -92085.65685384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.56665586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54532808 eV

  energy without entropy =    -1007.54532808  energy(sigma->0) =    -1007.54532808


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




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


    POTLOK:  cpu time      0.4739: real time      0.4754
    SETDIJ:  cpu time      1.8578: real time      1.8626
    TRIAL :  cpu time      1.9484: real time      1.9540
    CORREC:  cpu time      3.2232: real time      3.2319
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.6604: real time      7.6813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257251E-04  (-0.7900688E-05)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2351422 magnetization       0.0252890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.05965774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89572248
  PAW double counting   =     84651.98040679   -92085.54308567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.66033371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54534066 eV

  energy without entropy =    -1007.54534066  energy(sigma->0) =    -1007.54534066


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




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


    POTLOK:  cpu time      0.4812: real time      0.4826
    SETDIJ:  cpu time      1.9049: real time      1.9097
    TRIAL :  cpu time      1.9017: real time      1.9072
    CORREC:  cpu time     12.9879: real time     13.0230
    CHARGE:  cpu time      0.1737: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time     17.4506: real time     17.4983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387365E-04  (-0.1273676E-03)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2351152 magnetization       0.0252939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66953.02348659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89538989
  PAW double counting   =     84651.93110358   -92085.49535563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.69461297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54535453 eV

  energy without entropy =    -1007.54535453  energy(sigma->0) =    -1007.54535453


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




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


    POTLOK:  cpu time      0.4953: real time      0.4965
    SETDIJ:  cpu time      1.9169: real time      1.9218
    TRIAL :  cpu time      2.0774: real time      2.0832
    CORREC:  cpu time      3.3353: real time      3.3443
    CHARGE:  cpu time      0.1867: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      8.0126: real time      8.0347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019147E-04  (-0.1338156E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350986 magnetization       0.0253060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66952.96267806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89462863
  PAW double counting   =     84651.85068552   -92085.41405271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.75556529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54537472 eV

  energy without entropy =    -1007.54537472  energy(sigma->0) =    -1007.54537472


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




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


    POTLOK:  cpu time      0.5150: real time      0.5162
    SETDIJ:  cpu time      1.8609: real time      1.8658
    TRIAL :  cpu time      1.9289: real time      1.9344
    CORREC:  cpu time      3.2247: real time      3.2335
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6826: real time      7.7033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304027E-04  (-0.1041509E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350672 magnetization       0.0253175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66952.89255360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89384270
  PAW double counting   =     84651.75884008   -92085.32346336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.82367078
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54539776 eV

  energy without entropy =    -1007.54539776  energy(sigma->0) =    -1007.54539776


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




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


    POTLOK:  cpu time      0.4803: real time      0.4817
    SETDIJ:  cpu time      1.8678: real time      1.8728
    TRIAL :  cpu time      1.9630: real time      1.9686
    CORREC:  cpu time      3.3110: real time      3.3199
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.7842: real time      7.8056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499336E-04  (-0.5487400E-05)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350650 magnetization       0.0253197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66952.83401250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89308572
  PAW double counting   =     84651.68404986   -92085.24831494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.88182808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54541276 eV

  energy without entropy =    -1007.54541276  energy(sigma->0) =    -1007.54541276


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




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


    POTLOK:  cpu time      0.5305: real time      0.5320
    SETDIJ:  cpu time      1.8597: real time      1.8645
    TRIAL :  cpu time      1.8974: real time      1.9027
    CORREC:  cpu time      3.2760: real time      3.2850
    CHARGE:  cpu time      0.1836: real time      0.1841
    --------------------------------------------
      LOOP:  cpu time      7.7484: real time      7.7699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5387061E-05  (-0.1277546E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350403 magnetization       0.0253353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66952.82281631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89295606
  PAW double counting   =     84651.66965527   -92085.23427589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.89254446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54541814 eV

  energy without entropy =    -1007.54541814  energy(sigma->0) =    -1007.54541814


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




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


    POTLOK:  cpu time      0.4731: real time      0.4742
    SETDIJ:  cpu time      1.9379: real time      1.9430
    TRIAL :  cpu time      2.0383: real time      2.0442
    CORREC:  cpu time      3.2106: real time      3.2196
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.8171: real time      7.8385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1783184E-04  (-0.7443861E-05)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350356 magnetization       0.0253381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66952.74694300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89203250
  PAW double counting   =     84651.57369956   -92085.13974087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.96609135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54543597 eV

  energy without entropy =    -1007.54543597  energy(sigma->0) =    -1007.54543597


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




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


    POTLOK:  cpu time      0.4778: real time      0.4790
    SETDIJ:  cpu time      1.8601: real time      1.8649
    TRIAL :  cpu time      1.9848: real time      1.9904
    CORREC:  cpu time      3.2727: real time      3.2814
    EDDIAG:  cpu time      0.5509: real time      0.5525
    CHARGE:  cpu time      0.1989: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      8.3460: real time      8.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7374590E-05  (-0.8984991E-05)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350108 magnetization       0.0253505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87392398
  Ewald energy   TEWEN  =     -2611.30915839
  -Hartree energ DENC   =    -66952.73595569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89189210
  PAW double counting   =     84651.56034710   -92085.12651534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.97681871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54544335 eV

  energy without entropy =    -1007.54544335  energy(sigma->0) =    -1007.54544335


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


  average scaling for gradient   0.4180


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0133       2 -53.6079       3 -53.6442       4 -54.8432       5 -54.7681
       6 -50.8926       7 -51.6888       8 -51.6259       9 -51.5983      10-104.3113
      11-105.3009      12-105.2939      13-104.6032      14-106.1797      15-105.7782
      16-105.3553      17-105.5832      18-105.4460      19-105.1873      20-105.6820
      21-105.1331      22-105.1527      23-106.1921      24 -85.2634      25 -85.3321
      26 -86.3290      27 -84.8744      28 -85.3760      29 -85.3905      30 -85.0749
      31 -84.9560      32 -86.1907      33 -85.3803      34 -84.8857      35 -85.4390
      36 -84.9430      37 -85.0295      38-124.9344      39-123.2151      40-125.3881
      41-125.2908      42-127.1333      43-125.4134      44-125.0614      45-124.9193
      46-124.7706      47-124.7054      48-127.1201      49-125.4673      50-125.3281
      51-125.3706      52-125.4520      53-124.8835      54-125.0977      55-125.5526
      56-125.3257      57-122.9437      58-126.1277      59-125.4403      60-127.0804
      61-125.2347      62-125.3107      63-123.6457      64-125.0658      65-125.2913
      66-123.6198      67-125.2616      68-124.9944      69-126.2254      70-125.3564
      71-126.6399      72-125.0890      73-123.4828      74-125.1659      75-123.1008
      76-125.1801      77-126.0713      78-126.6558      79-126.5039      80-125.0850
      81-123.3634      82-123.2124      83-125.4563      84-126.1788      85-123.5833
      86-125.0600      87-125.4393      88-125.4865      89-125.9861      90-126.0072
      91-125.2516      92-125.9753      93-123.1521      94-125.5539      95-126.8305
      96-125.4546      97-123.5439      98-124.8512      99-125.2328     100-126.1936
     101-124.9383     102-126.0924     103-126.6607     104-124.9073     105-125.9238
     106-123.6065     107-125.4568     108-123.5264     109-125.6810
 
 
 
 E-fermi :   0.4339     XC(G=0):  -6.5736     alpha+bet : -6.0630

 Fermi energy:         0.4338660181

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7944      1.00000
      2    -140.7347      1.00000
      3    -139.5913      1.00000
      4    -139.5514      1.00000
      5    -137.6235      1.00000
      6    -137.5582      1.00000
      7    -137.5326      1.00000
      8    -136.8233      1.00000
      9    -114.3519      1.00000
     10    -107.0158      1.00000
     11    -107.0041      1.00000
     12    -106.6041      1.00000
     13    -106.5072      1.00000
     14    -106.4061      1.00000
     15    -106.2695      1.00000
     16    -106.1778      1.00000
     17    -106.1256      1.00000
     18    -106.1176      1.00000
     19    -106.0111      1.00000
     20    -105.9777      1.00000
     21    -105.9545      1.00000
     22    -105.4252      1.00000
     23    -105.1326      1.00000
     24     -95.0287      1.00000
     25     -95.0175      1.00000
     26     -94.9941      1.00000
     27     -94.9762      1.00000
     28     -94.9605      1.00000
     29     -94.9387      1.00000
     30     -93.8222      1.00000
     31     -93.8155      1.00000
     32     -93.7881      1.00000
     33     -93.7826      1.00000
     34     -93.7792      1.00000
     35     -93.7479      1.00000
     36     -91.8936      1.00000
     37     -91.8160      1.00000
     38     -91.8114      1.00000
     39     -91.8112      1.00000
     40     -91.8009      1.00000
     41     -91.7595      1.00000
     42     -91.7511      1.00000
     43     -91.7247      1.00000
     44     -91.7188      1.00000
     45     -91.0490      1.00000
     46     -91.0352      1.00000
     47     -91.0305      1.00000
     48     -70.3031      1.00000
     49     -70.2792      1.00000
     50     -70.1868      1.00000
     51     -66.7658      1.00000
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     53     -66.7398      1.00000
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    520       9.8872      0.00000
 Fermi energy:         0.4338660181

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7944      1.00000
      2    -140.7283      1.00000
      3    -139.5913      1.00000
      4    -139.5514      1.00000
      5    -137.6235      1.00000
      6    -137.5582      1.00000
      7    -137.5326      1.00000
      8    -136.8233      1.00000
      9    -114.3417      1.00000
     10    -107.0158      1.00000
     11    -107.0041      1.00000
     12    -106.6038      1.00000
     13    -106.5073      1.00000
     14    -106.4061      1.00000
     15    -106.2695      1.00000
     16    -106.1778      1.00000
     17    -106.1256      1.00000
     18    -106.1175      1.00000
     19    -106.0111      1.00000
     20    -105.9777      1.00000
     21    -105.9545      1.00000
     22    -105.4252      1.00000
     23    -105.1326      1.00000
     24     -95.0287      1.00000
     25     -95.0175      1.00000
     26     -94.9941      1.00000
     27     -94.9644      1.00000
     28     -94.9523      1.00000
     29     -94.9335      1.00000
     30     -93.8222      1.00000
     31     -93.8155      1.00000
     32     -93.7881      1.00000
     33     -93.7826      1.00000
     34     -93.7792      1.00000
     35     -93.7479      1.00000
     36     -91.8936      1.00000
     37     -91.8159      1.00000
     38     -91.8114      1.00000
     39     -91.8112      1.00000
     40     -91.8009      1.00000
     41     -91.7596      1.00000
     42     -91.7510      1.00000
     43     -91.7246      1.00000
     44     -91.7188      1.00000
     45     -91.0490      1.00000
     46     -91.0352      1.00000
     47     -91.0305      1.00000
     48     -70.2733      1.00000
     49     -70.2528      1.00000
     50     -70.1758      1.00000
     51     -66.7659      1.00000
     52     -66.7503      1.00000
     53     -66.7398      1.00000
     54     -66.7301      1.00000
     55     -66.7253      1.00000
     56     -66.7237      1.00000
     57     -66.3486      1.00000
     58     -66.3371      1.00000
     59     -66.3105      1.00000
     60     -66.2791      1.00000
     61     -66.2415      1.00000
     62     -66.1850      1.00000
     63     -66.1782      1.00000
     64     -66.1395      1.00000
     65     -66.0861      1.00000
     66     -66.0257      1.00000
     67     -66.0043      1.00000
     68     -65.9644      1.00000
     69     -65.9408      1.00000
     70     -65.9222      1.00000
     71     -65.8778      1.00000
     72     -65.8710      1.00000
     73     -65.8648      1.00000
     74     -65.8568      1.00000
     75     -65.8564      1.00000
     76     -65.8191      1.00000
     77     -65.8104      1.00000
     78     -65.7732      1.00000
     79     -65.7470      1.00000
     80     -65.7288      1.00000
     81     -65.7224      1.00000
     82     -65.7201      1.00000
     83     -65.7032      1.00000
     84     -65.6970      1.00000
     85     -65.6648      1.00000
     86     -65.6247      1.00000
     87     -65.1939      1.00000
     88     -65.1587      1.00000
     89     -65.1081      1.00000
     90     -64.9036      1.00000
     91     -64.8674      1.00000
     92     -64.8120      1.00000
     93     -25.9076      1.00000
     94     -25.5133      1.00000
     95     -25.0278      1.00000
     96     -24.8867      1.00000
     97     -24.8360      1.00000
     98     -24.7585      1.00000
     99     -24.7186      1.00000
    100     -24.6904      1.00000
    101     -24.4674      1.00000
    102     -24.4322      1.00000
    103     -24.3304      1.00000
    104     -24.2793      1.00000
    105     -24.2377      1.00000
    106     -24.1191      1.00000
    107     -24.0404      1.00000
    108     -23.5282      1.00000
    109     -23.4645      1.00000
    110     -23.1162      1.00000
    111     -22.9866      1.00000
    112     -22.9629      1.00000
    113     -22.9114      1.00000
    114     -22.9047      1.00000
    115     -22.8337      1.00000
    116     -22.8124      1.00000
    117     -22.7795      1.00000
    118     -22.7026      1.00000
    119     -22.4143      1.00000
    120     -22.3814      1.00000
    121     -22.2721      1.00000
    122     -22.2486      1.00000
    123     -22.2200      1.00000
    124     -22.1943      1.00000
    125     -22.1610      1.00000
    126     -22.1323      1.00000
    127     -22.1276      1.00000
    128     -22.1183      1.00000
    129     -22.0928      1.00000
    130     -22.0703      1.00000
    131     -22.0024      1.00000
    132     -21.9702      1.00000
    133     -21.9505      1.00000
    134     -21.9393      1.00000
    135     -21.8874      1.00000
    136     -21.8795      1.00000
    137     -21.8622      1.00000
    138     -21.7864      1.00000
    139     -21.7589      1.00000
    140     -21.7441      1.00000
    141     -21.7397      1.00000
    142     -21.6884      1.00000
    143     -21.6816      1.00000
    144     -21.6727      1.00000
    145     -21.6488      1.00000
    146     -21.6197      1.00000
    147     -21.6022      1.00000
    148     -21.5438      1.00000
    149     -21.5158      1.00000
    150     -21.4487      1.00000
    151     -21.2786      1.00000
    152     -20.4774      1.00000
    153     -20.4206      1.00000
    154     -20.3826      1.00000
    155     -20.2151      1.00000
    156     -19.8126      1.00000
    157     -19.7865      1.00000
    158     -19.7589      1.00000
    159     -19.7292      1.00000
    160     -19.5626      1.00000
    161     -19.5182      1.00000
    162     -19.3271      1.00000
    163     -19.2652      1.00000
    164     -19.1361      1.00000
    165     -14.4212      1.00000
    166     -13.5676      1.00000
    167     -13.1746      1.00000
    168     -13.1238      1.00000
    169     -12.9780      1.00000
    170     -12.5772      1.00000
    171     -12.3892      1.00000
    172     -12.3088      1.00000
    173     -12.0348      1.00000
    174     -11.9079      1.00000
    175     -11.8713      1.00000
    176     -11.6684      1.00000
    177     -11.6199      1.00000
    178     -11.5472      1.00000
    179     -11.4135      1.00000
    180     -10.9749      1.00000
    181     -10.8901      1.00000
    182     -10.6256      1.00000
    183     -10.4059      1.00000
    184     -10.3857      1.00000
    185     -10.2909      1.00000
    186     -10.1990      1.00000
    187     -10.1216      1.00000
    188      -9.9426      1.00000
    189      -9.8740      1.00000
    190      -9.8508      1.00000
    191      -9.7345      1.00000
    192      -9.6866      1.00000
    193      -9.6322      1.00000
    194      -9.5686      1.00000
    195      -9.5256      1.00000
    196      -9.4973      1.00000
    197      -9.4371      1.00000
    198      -9.4261      1.00000
    199      -9.3407      1.00000
    200      -9.2816      1.00000
    201      -9.2740      1.00000
    202      -9.1680      1.00000
    203      -9.0810      1.00000
    204      -9.0417      1.00000
    205      -8.9708      1.00000
    206      -8.8830      1.00000
    207      -8.8479      1.00000
    208      -8.8308      1.00000
    209      -8.7722      1.00000
    210      -8.7066      1.00000
    211      -8.6874      1.00000
    212      -8.6483      1.00000
    213      -8.5749      1.00000
    214      -8.5389      1.00000
    215      -8.4868      1.00000
    216      -8.4710      1.00000
    217      -8.4189      1.00000
    218      -8.3653      1.00000
    219      -8.3267      1.00000
    220      -8.3211      1.00000
    221      -8.2507      1.00000
    222      -8.2011      1.00000
    223      -8.1468      1.00000
    224      -8.0681      1.00000
    225      -7.8702      1.00000
    226      -7.7264      1.00000
    227      -7.6329      1.00000
    228      -7.4862      1.00000
    229      -7.4179      1.00000
    230      -7.3237      1.00000
    231      -7.3011      1.00000
    232      -7.1117      1.00000
    233      -6.9822      1.00000
    234      -6.9635      1.00000
    235      -6.9238      1.00000
    236      -6.8748      1.00000
    237      -6.8592      1.00000
    238      -6.7648      1.00000
    239      -6.6833      1.00000
    240      -6.6626      1.00000
    241      -6.6283      1.00000
    242      -6.6006      1.00000
    243      -6.5531      1.00000
    244      -6.5470      1.00000
    245      -6.5074      1.00000
    246      -6.5018      1.00000
    247      -6.4559      1.00000
    248      -6.4327      1.00000
    249      -6.3912      1.00000
    250      -6.3575      1.00000
    251      -6.3476      1.00000
    252      -6.3230      1.00000
    253      -6.2943      1.00000
    254      -6.2364      1.00000
    255      -6.2310      1.00000
    256      -6.1610      1.00000
    257      -6.1129      1.00000
    258      -6.0819      1.00000
    259      -6.0597      1.00000
    260      -6.0218      1.00000
    261      -6.0106      1.00000
    262      -5.9813      1.00000
    263      -5.9583      1.00000
    264      -5.9396      1.00000
    265      -5.9282      1.00000
    266      -5.8999      1.00000
    267      -5.8526      1.00000
    268      -5.8417      1.00000
    269      -5.8107      1.00000
    270      -5.8050      1.00000
    271      -5.7587      1.00000
    272      -5.7380      1.00000
    273      -5.7314      1.00000
    274      -5.6631      1.00000
    275      -5.6499      1.00000
    276      -5.6243      1.00000
    277      -5.6093      1.00000
    278      -5.5991      1.00000
    279      -5.5763      1.00000
    280      -5.5607      1.00000
    281      -5.5450      1.00000
    282      -5.5212      1.00000
    283      -5.4810      1.00000
    284      -5.4456      1.00000
    285      -5.4108      1.00000
    286      -5.3681      1.00000
    287      -5.3605      1.00000
    288      -5.3286      1.00000
    289      -5.3255      1.00000
    290      -5.2686      1.00000
    291      -5.2460      1.00000
    292      -5.2118      1.00000
    293      -5.1917      1.00000
    294      -5.1750      1.00000
    295      -5.1338      1.00000
    296      -5.1244      1.00000
    297      -5.1103      1.00000
    298      -5.0889      1.00000
    299      -5.0694      1.00000
    300      -5.0659      1.00000
    301      -5.0363      1.00000
    302      -5.0024      1.00000
    303      -4.9888      1.00000
    304      -4.9792      1.00000
    305      -4.9291      1.00000
    306      -4.9128      1.00000
    307      -4.8788      1.00000
    308      -4.8556      1.00000
    309      -4.8201      1.00000
    310      -4.7768      1.00000
    311      -4.7581      1.00000
    312      -4.6081      1.00000
    313      -4.5557      1.00000
    314      -4.5336      1.00000
    315      -4.4818      1.00000
    316      -4.4341      1.00000
    317      -4.4063      1.00000
    318      -4.3846      1.00000
    319      -4.3617      1.00000
    320      -4.3262      1.00000
    321      -4.2408      1.00000
    322      -4.2250      1.00000
    323      -4.1972      1.00000
    324      -4.1614      1.00000
    325      -4.1171      1.00000
    326      -4.0706      1.00000
    327      -4.0687      1.00000
    328      -4.0472      1.00000
    329      -4.0413      1.00000
    330      -4.0091      1.00000
    331      -3.9900      1.00000
    332      -3.9696      1.00000
    333      -3.9247      1.00000
    334      -3.8915      1.00000
    335      -3.8756      1.00000
    336      -3.8587      1.00000
    337      -3.8402      1.00000
    338      -3.8335      1.00000
    339      -3.8012      1.00000
    340      -3.7692      1.00000
    341      -3.7274      1.00000
    342      -3.7098      1.00000
    343      -3.6791      1.00000
    344      -3.6516      1.00000
    345      -3.6334      1.00000
    346      -3.5880      1.00000
    347      -3.5750      1.00000
    348      -3.5525      1.00000
    349      -3.5386      1.00000
    350      -3.5058      1.00000
    351      -3.4914      1.00000
    352      -3.4792      1.00000
    353      -3.4529      1.00000
    354      -3.4319      1.00000
    355      -3.4139      1.00000
    356      -3.3992      1.00000
    357      -3.3691      1.00000
    358      -3.3402      1.00000
    359      -3.3244      1.00000
    360      -3.2977      1.00000
    361      -3.2767      1.00000
    362      -3.2442      1.00000
    363      -3.2100      1.00000
    364      -3.1706      1.00000
    365      -3.1420      1.00000
    366      -3.1185      1.00000
    367      -2.8597      1.00000
    368      -2.8395      1.00000
    369      -2.8178      1.00000
    370      -2.7403      1.00000
    371      -2.7281      1.00000
    372      -2.6487      1.00000
    373      -2.4945      1.00000
    374      -2.4515      1.00000
    375      -2.3117      1.00000
    376      -2.1985      1.00000
    377      -2.1873      1.00000
    378      -1.9631      1.00000
    379      -1.8846      1.00000
    380      -1.8409      1.00000
    381      -0.8154      1.00000
    382      -0.8058      1.00000
    383      -0.7592      1.00000
    384      -0.5998      1.00000
    385      -0.4361      1.00000
    386       1.6460      0.00000
    387       3.5454      0.00000
    388       4.1072      0.00000
    389       4.2928      0.00000
    390       4.4461      0.00000
    391       4.6822      0.00000
    392       4.7552      0.00000
    393       4.8635      0.00000
    394       4.9889      0.00000
    395       5.3017      0.00000
    396       5.3576      0.00000
    397       5.4066      0.00000
    398       5.4518      0.00000
    399       5.5168      0.00000
    400       5.5615      0.00000
    401       5.5810      0.00000
    402       5.6513      0.00000
    403       5.6799      0.00000
    404       5.7567      0.00000
    405       5.8254      0.00000
    406       5.8624      0.00000
    407       5.9112      0.00000
    408       5.9578      0.00000
    409       6.0062      0.00000
    410       6.0222      0.00000
    411       6.0762      0.00000
    412       6.2106      0.00000
    413       6.2926      0.00000
    414       6.3424      0.00000
    415       6.3915      0.00000
    416       6.4377      0.00000
    417       6.5160      0.00000
    418       6.5330      0.00000
    419       6.5556      0.00000
    420       6.5783      0.00000
    421       6.6866      0.00000
    422       6.7014      0.00000
    423       6.7404      0.00000
    424       6.8094      0.00000
    425       6.8772      0.00000
    426       6.8931      0.00000
    427       6.9264      0.00000
    428       6.9547      0.00000
    429       6.9890      0.00000
    430       7.0001      0.00000
    431       7.0337      0.00000
    432       7.0635      0.00000
    433       7.1142      0.00000
    434       7.1271      0.00000
    435       7.1577      0.00000
    436       7.1879      0.00000
    437       7.2041      0.00000
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    440       7.2840      0.00000
    441       7.3234      0.00000
    442       7.3476      0.00000
    443       7.3595      0.00000
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    445       7.4165      0.00000
    446       7.4395      0.00000
    447       7.4591      0.00000
    448       7.4900      0.00000
    449       7.5422      0.00000
    450       7.5465      0.00000
    451       7.5772      0.00000
    452       7.6056      0.00000
    453       7.6397      0.00000
    454       7.6516      0.00000
    455       7.7000      0.00000
    456       7.7183      0.00000
    457       7.7723      0.00000
    458       7.7977      0.00000
    459       7.8143      0.00000
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    461       7.8409      0.00000
    462       7.8749      0.00000
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    468       8.0203      0.00000
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    471       8.1247      0.00000
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    476       8.2207      0.00000
    477       8.2469      0.00000
    478       8.2613      0.00000
    479       8.2920      0.00000
    480       8.3144      0.00000
    481       8.3869      0.00000
    482       8.4114      0.00000
    483       8.4194      0.00000
    484       8.4683      0.00000
    485       8.5351      0.00000
    486       8.5553      0.00000
    487       8.5601      0.00000
    488       8.5969      0.00000
    489       8.6246      0.00000
    490       8.6858      0.00000
    491       8.7139      0.00000
    492       8.7213      0.00000
    493       8.7535      0.00000
    494       8.8125      0.00000
    495       8.8325      0.00000
    496       8.8587      0.00000
    497       8.8929      0.00000
    498       8.9299      0.00000
    499       8.9644      0.00000
    500       8.9824      0.00000
    501       9.0448      0.00000
    502       9.0745      0.00000
    503       9.1123      0.00000
    504       9.1695      0.00000
    505       9.1771      0.00000
    506       9.2082      0.00000
    507       9.2639      0.00000
    508       9.2913      0.00000
    509       9.3265      0.00000
    510       9.3479      0.00000
    511       9.4088      0.00000
    512       9.4633      0.00000
    513       9.4894      0.00000
    514       9.5201      0.00000
    515       9.5785      0.00000
    516       9.6424      0.00000
    517       9.6934      0.00000
    518       9.7671      0.00000
    519       9.8018      0.00000
    520       9.8250      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.945  16.131 -16.350  -0.016  -0.040   0.047  -0.013  -0.034
 16.131   3.727  -6.569  -0.001   0.000  -0.002  -0.002  -0.002
-16.350  -6.569  15.452  -0.000  -0.002   0.004  -0.003  -0.006
 -0.016  -0.001  -0.000 -73.550   0.013  -0.034 -64.123   0.013
 -0.040   0.000  -0.002   0.013 -73.463  -0.004   0.013 -64.047
  0.047  -0.002   0.004  -0.034  -0.004 -73.489  -0.031  -0.008
 -0.013  -0.002  -0.003 -64.123   0.013  -0.031 -55.958   0.012
 -0.034  -0.002  -0.006   0.013 -64.047  -0.008   0.012 -55.891
  0.040   0.001   0.008  -0.031  -0.008 -64.066  -0.029  -0.010
  0.007   0.010  -0.024   8.424  -0.008   0.003   4.885  -0.013
  0.004   0.017  -0.042  -0.008   8.448   0.036  -0.013   4.899
 -0.000  -0.019   0.046   0.003   0.036   8.416   0.009   0.044
 -0.041  -0.004  -0.010   0.029  -0.001  -0.009   0.027   0.001
  0.017   0.005   0.008  -0.024  -0.006  -0.001  -0.022  -0.006
  0.035  -0.006   0.010   0.006  -0.029  -0.018   0.005  -0.026
 -0.011  -0.019  -0.003  -0.001   0.028  -0.024   0.001   0.028
  0.036   0.004   0.006   0.007  -0.000   0.030   0.005  -0.001
  0.009  -0.002   0.062  -0.017   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.013  -0.002   0.007   0.009  -0.002
 -0.032   0.006  -0.001  -0.003   0.018   0.013  -0.001   0.013
 -0.041   0.005   0.107   0.007  -0.008   0.002   0.005  -0.006
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.001  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.009  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.003  -0.003  -0.003   0.006
  0.077   0.042  -0.029  -0.009  -0.014   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.003   0.008  -0.007   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.021  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.013   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.010  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.025  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.913  16.118 -16.370  -0.025  -0.053   0.058  -0.023  -0.047
 16.118   3.746  -6.503   0.003   0.007  -0.007   0.003   0.006
-16.370  -6.503  15.823  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.511  -0.000  -0.013 -64.096   0.004
 -0.053   0.007  -0.036  -0.000 -73.465   0.009   0.004 -64.050
  0.058  -0.007   0.040  -0.013   0.009 -73.490  -0.016  -0.001
 -0.023   0.003  -0.012 -64.096   0.004  -0.016 -55.937   0.007
 -0.047   0.006  -0.020   0.004 -64.050  -0.001   0.007 -55.893
  0.053  -0.007   0.021  -0.016  -0.001 -64.070  -0.018  -0.006
 -0.018   0.003   0.024   8.433  -0.042   0.045   4.903  -0.047
 -0.034   0.005   0.030  -0.042   8.393   0.082  -0.047   4.855
  0.039  -0.005  -0.043   0.045   0.082   8.363   0.051   0.091
 -0.018  -0.024   0.026   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.026  -0.014   0.008  -0.021  -0.010
  0.022   0.003  -0.007   0.005  -0.030  -0.014   0.004  -0.024
  0.002  -0.042   0.040   0.008   0.038  -0.038   0.007   0.032
  0.014   0.019  -0.019   0.003  -0.006   0.033   0.001  -0.006
 -0.027   0.011   0.064  -0.024  -0.005   0.013  -0.023  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.020   0.011
 -0.013  -0.000  -0.003  -0.003   0.025   0.011  -0.004   0.024
 -0.072   0.020   0.114  -0.005  -0.029   0.027  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.025  -0.006   0.002
  0.069   0.037  -0.020   0.038   0.004  -0.020   0.035   0.004
 -0.067  -0.031   0.016  -0.033  -0.024   0.004  -0.030  -0.023
  0.000  -0.006   0.005   0.007  -0.038  -0.019   0.006  -0.034
  0.133   0.061  -0.033   0.004   0.042  -0.036   0.004   0.038
 -0.055  -0.030   0.016   0.017  -0.001   0.036   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.000   0.001  -0.030  -0.017   0.043  -0.033  -0.017
 -0.006   0.003  -0.002   0.032   0.047  -0.040   0.039   0.050
 -0.001  -0.003   0.000  -0.023  -0.026   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.002  -0.001   0.006   0.040  -0.024   0.004   0.049
  0.006  -0.000   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.000  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.093   0.000  -0.026  -0.046   0.035   0.028   0.050  -0.039  -0.002  -0.003   0.003   0.157  -0.131  -0.025   0.266
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.023   0.023
 -0.001  -0.046   0.002   0.254   2.532  -0.527  -0.272  -0.584   0.564   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.075
  0.002   0.035  -0.002  -0.329  -0.527   2.804   0.352   0.564  -0.877  -0.009  -0.014   0.024  -0.064   0.036  -0.023  -0.102
  0.000   0.028  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.025  -0.025
  0.001   0.050  -0.002  -0.272  -0.584   0.564   0.291   0.644  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.082
 -0.002  -0.039   0.002   0.352   0.564  -0.877  -0.377  -0.603   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.157  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.035
 -0.001  -0.131   0.000  -0.030  -0.018   0.036   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.032
 -0.000  -0.025  -0.000   0.023  -0.034  -0.023  -0.025   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.266  -0.001   0.023   0.075  -0.102  -0.025  -0.082   0.111   0.001   0.002  -0.003  -0.035   0.032   0.011   1.938
 -0.001  -0.133   0.000  -0.009  -0.023   0.064   0.010   0.025  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.039
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.010   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.014  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.002  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.018  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.001   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.012   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.002
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.535  -0.001  -0.209  -0.328   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.079   0.068   0.032  -0.099
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.209   0.000   0.085   0.113  -0.144  -0.091  -0.125   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.328   0.000   0.113   0.198  -0.234  -0.125  -0.218   0.257   0.003   0.006  -0.007   0.031  -0.052  -0.059   0.088
  0.000   0.409  -0.001  -0.144  -0.234   0.309   0.159   0.257  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.093
  0.000   0.227  -0.000  -0.091  -0.125   0.159   0.098   0.138  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.022
  0.001   0.358  -0.001  -0.125  -0.218   0.257   0.138   0.240  -0.283  -0.004  -0.007   0.008  -0.034   0.057   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.257  -0.338  -0.175  -0.283   0.369   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.079   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.008  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.052   0.034   0.062   0.057  -0.037  -0.002  -0.002   0.001  -0.008   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.099   0.001   0.021   0.088  -0.093  -0.022  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.010
  0.000   0.052  -0.000   0.018  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.007   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  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   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   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      0.0060: real time      0.0060
    FORNL :  cpu time      0.3023: real time      0.3030
    STRESS:  cpu time      3.3818: real time      3.3910
    FORCOR:  cpu time      0.4418: real time      0.4429
    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   986.87392   986.87392   986.87392
  Ewald     520.01090   939.09912 -4070.76184 -1017.66748 -1047.62620 -1564.90918
  Hartree 23509.40189 23987.83253 19455.44627  -938.06571  -905.04728 -1448.72185
  E(xc)   -4580.47740 -4580.22867 -4579.61765    -0.13365    -0.02147    -0.35483
  Local  -39405.65910-40312.57271-30766.72017  1953.19415  1955.73160  3011.45366
  n-local   437.49183   427.43082   421.30188    -0.76783    -2.03752     3.74442
  augment  3756.71390  3758.96100  3760.09318     0.29774    -1.18939     0.74054
  Kinetic 14775.83656 14792.65748 14793.44977     3.15866     0.17931    -1.90313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.19249     0.05349     0.06536     0.01586    -0.01095     0.04963
  in kB       0.13296     0.03695     0.04515     0.01096    -0.00756     0.03428
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.48
      direct lattice vectors                 reciprocal lattice vectors
    13.517055969  0.043755960  0.116237185     0.073846668  0.041886596 -0.000192141
    -6.720458333 11.847485693 -0.169718994    -0.000280190  0.084259541  0.000864459
     0.121538609 -0.147945010 14.459714313    -0.000596919  0.000652272  0.069169351

  length of vectors
    13.517626557 13.621904492 14.460981895     0.084899083  0.084264442  0.069175002


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.142E+03   0.229E+01 -.224E+01 -.241E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.760E+01 0.291E+00 -.195E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.762E+01 -.650E+00 0.270E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.806E+00 -.148E+01 -.116E+01
   0.258E+03 0.154E+03 -.297E+03   -.259E+03 -.156E+03 0.295E+03   0.815E+00 0.248E+01 0.123E+01
   -.447E+02 -.254E+03 -.242E+03   0.437E+02 0.254E+03 0.243E+03   0.102E+01 -.960E+00 -.793E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.663E+01 -.974E+00 0.586E+00
   -.847E+02 0.534E+03 0.390E+03   0.851E+02 -.539E+03 -.390E+03   -.457E+00 0.489E+01 0.588E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.700E+01 0.205E+01 -.318E+00
   -.203E+03 -.945E+02 0.161E+03   0.207E+03 0.964E+02 -.166E+03   -.355E+01 -.186E+01 0.581E+01
   -.670E+02 0.266E+03 0.287E+03   0.646E+02 -.267E+03 -.279E+03   0.240E+01 0.885E+00 -.743E+01
   0.917E+02 -.259E+03 -.232E+03   -.886E+02 0.260E+03 0.225E+03   -.312E+01 -.146E+01 0.698E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.258E+01 -.435E+01
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 -----------------------------------------------------------------------------------------------
   -.829E+01 -.127E+01 0.125E+02   0.102E-11 0.227E-12 0.147E-12   0.826E+01 0.112E+01 -.132E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74003      3.66630      4.63698         0.029802     -0.010944     -0.067224
     -1.19807      2.59800     12.86031        -0.006758     -0.004972      0.001115
      8.09129      9.16353      1.55123        -0.003991      0.006507      0.004072
      3.02378      7.83011      7.94986        -0.002200     -0.010358      0.012260
      4.04028      3.96195      6.42682         0.009683     -0.000740     -0.006287
     -1.16699     10.39742     11.26260        -0.005574     -0.000040      0.004444
      4.86716      9.09989      1.40932         0.002188      0.000092      0.003660
      8.07245      1.30950      3.24094        -0.009662      0.008559      0.007517
      2.02771      2.63473     12.99563        -0.000531     -0.006458      0.002262
     -3.59339     11.58468     12.98921        -0.005090     -0.018955      0.010208
      5.41432      8.92689     12.82489        -0.004084      0.003854      0.005694
      1.47912      2.81258      1.58222        -0.002459     -0.004553     -0.006155
     10.47205      0.16725      1.42067        -0.001512     -0.006682      0.006381
     -1.35760      5.20885      7.98664        -0.000122     -0.007773     -0.000900
      9.60731      3.96290      3.35160        -0.005035     -0.003389     -0.001629
      5.02014      1.15821      3.37706         0.010236      0.003627      0.003119
      1.79857      5.09713     11.20124        -0.001846     -0.000782     -0.007825
      8.41672      1.07622      6.30134        -0.003370     -0.000082      0.001231
     -1.48325     10.66127      8.20785        -0.002488      0.001976      0.010870
      5.12388      6.66246      3.25225         0.009625     -0.011459      0.012509
      1.83107     10.58676     11.12014        -0.002893      0.006140      0.002831
     -2.66270      7.77906     11.11466        -0.001097      0.012201     -0.002464
      8.38343      6.53130      6.41419        -0.003983      0.007105      0.003350
     -1.30956      5.05440     11.17642        -0.029814      0.015064      0.001002
      5.30415      1.26940      6.59209         0.035423      0.012380      0.009727
      5.33356      6.69091      6.48924         0.006195     -0.000655     -0.017689
     -2.87802      7.84018      8.05293        -0.023555      0.005223      0.021110
      3.57407      3.93706      3.36101         0.065167      0.017978      0.031007
      3.26417      7.84613     11.11472        -0.005683      0.001587     -0.022271
      9.88357      3.87336      6.40422        -0.021773     -0.037315     -0.001068
     -4.05268     11.83309      1.69332         0.013852     -0.034189     -0.048707
      1.69498      5.11022      7.94411         0.021679     -0.008307     -0.001636
      1.60029     10.45519      7.89207         0.012563      0.037434     -0.032179
     -5.02272      8.95809     12.94509         0.036004      0.036696     -0.004134
      8.24239      6.69761      3.24575        -0.003356     -0.001706      0.009210
     10.91656     -0.07562     12.75294         0.010754     -0.000682     -0.022944
     11.91560      2.78538      1.44883        -0.040051      0.010268      0.014777
     11.86904      1.27600      1.56027        -0.002609     -0.008035      0.006468
     -1.28150      8.77483     11.05658        -0.008630      0.001862      0.000704
      0.11403      5.35174     11.61484         0.000055      0.006296     -0.002113
     -1.69967      6.89282      7.72633        -0.029125     -0.004096     -0.012957
      2.16672      6.53132      7.46345         0.018300      0.020326      0.005650
      6.78337      1.43468      6.88397        -0.009968     -0.005849     -0.007796
      5.19678     10.63286     12.42334         0.001666      0.001704     -0.004872
      6.52517      9.22858      1.55444         0.009212      0.004518      0.001384
     -4.97702     10.46363     12.79924        -0.002993     -0.016856     -0.003536
      8.16393      2.98294      3.47978        -0.041136      0.013284      0.014506
      4.78973      5.31598      6.98227         0.006171     -0.008878     -0.011151
      4.41174      2.75070      2.94551         0.020455      0.005507      0.011790
      2.43819      9.00444     11.60364         0.001660     -0.004460      0.002124
      0.13441     10.29185      7.55970         0.002822      0.008815      0.002295
      8.73467      4.85521      6.71260         0.015018     -0.000121      0.014370
      0.36646      2.52964     12.87788         0.012185     -0.006922      0.006028
      1.68324      1.13040      2.08158        -0.003832     -0.000393      0.000039
      6.80983      6.39179      2.84342        -0.006388     -0.016737      0.014861
     10.88333      3.49085      2.29474        -0.002993     -0.000532      0.003338
     -2.23584     10.82947     12.36052        -0.000224     -0.006059      0.000365
     -1.78330      3.72135     11.83057        -0.010538      0.013201     -0.003954
     11.07749      4.18311      7.30090         0.016299     -0.028141     -0.001582
      4.49365      7.75270      7.25740         0.026609     -0.017039      0.001261
      4.67188      0.16094      7.39554         0.003052      0.007977     -0.002456
      4.72239      7.99304     11.48744         0.000015     -0.004737      0.001362
      4.43015      7.95918      2.44351         0.004915     -0.003973      0.001725
      3.79935      0.02241      2.87702         0.016212     -0.004326      0.004816
     -4.04317      7.52372      7.11628        -0.027681      0.025772     -0.002817
      2.48587      3.78278     11.98089         0.001486     -0.004394      0.001416
      2.15594      3.82379      2.85946        -0.006137      0.005177     -0.000266
      3.10303     11.71491     11.53070        -0.002330      0.001473      0.000112
      8.70023      8.00384      2.53882        -0.006677     -0.005751      0.010322
      2.25254     11.59613      7.14447        -0.004617     -0.006730      0.000644
      2.61048      4.07717      7.27742        -0.008662     -0.004374      0.010738
     -4.00931      8.21164     12.12058        -0.000418      0.003302     -0.000447
      9.15910      0.96568      2.13831        -0.005118     -0.004875     -0.002294
     -0.21495      3.25207      1.65742         0.000398     -0.002049      0.002494
      0.30427     10.82845     11.75927         0.006093      0.002871      0.000988
     -2.26158      6.13363     11.62844         0.004272      0.009733     -0.012294
      0.29169      4.91185      7.43462        -0.026374      0.004073      0.001777
      2.30776      9.13658      7.36576        -0.016061      0.025799      0.000536
      4.61203      2.60378      7.07943         0.021952      0.002062     -0.013177
      7.10145      8.49027     12.75718        -0.010941     -0.005638     -0.003969
      4.23188     10.49581      1.82671        -0.003338      0.004724      0.004278
      2.63175      1.23857     12.55045        -0.006191      0.001636      0.002829
      9.17187      5.58283      2.81669        -0.004380     -0.008316      0.003981
      6.74589      6.85153      6.96943        -0.005623     -0.010389     -0.000208
      6.58243      0.95256      2.77274         0.007314      0.011741      0.015998
     -2.45589      9.27186      7.79272        -0.004052      0.003891     -0.003203
      2.69565      6.53567     11.57798         0.003162      0.000187      0.004029
      4.22027      5.22275      2.92363         0.012152     -0.014398      0.021978
     11.70033      1.23985     12.45206        -0.001984      0.004892     -0.001238
     -4.82368     10.51116      2.00887        -0.002710     -0.002668      0.001212
      9.41923      2.45812      6.69269        -0.009438      0.004237      0.001210
     11.68102      3.04004     14.42685        -0.006733     -0.005706     -0.003221
     -1.46071     11.09939      9.83037        -0.007072      0.000013     -0.002073
     -1.37482      4.81932      9.67405        -0.007618      0.002797      0.006239
      3.21299      7.83410      9.53042        -0.003960     -0.010440     -0.001055
      4.97648      1.10518      5.12886         0.009609      0.006433     -0.010057
      4.71339      8.56103     14.33274         0.001061      0.003653     -0.006649
     -3.51194     11.79153      0.29143        -0.012072     -0.011149      0.008812
     10.32229      4.05916      4.95120        -0.014715     -0.009547     -0.000890
      5.10040      6.87467      5.02195         0.002921     -0.000099      0.010423
     -3.33809      7.60750      9.48756        -0.012494      0.011886     -0.014244
      1.83347      5.02112      9.43244         0.004903      0.002554      0.023514
      3.42994      3.97279      4.93443         0.024527     -0.008892     -0.009160
     10.31348     -0.01106     14.13360         0.002666     -0.001901      0.006317
     -4.79051      8.75042     -0.01678         0.002391      0.004502     -0.020549
      8.41620      0.64208      4.66721        -0.006684      0.011918      0.001024
      1.88749     10.53199      9.36521         0.009535      0.008292      0.009386
      2.19676      3.13952      0.07802        -0.001406     -0.004522     -0.014284
      8.36480      6.96648      4.73753        -0.001412     -0.004766     -0.006074
 -----------------------------------------------------------------------------------
    total drift:                               -0.034051     -0.150345     -0.725207


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54544335 eV

  energy  without entropy=    -1007.54544335  energy(sigma->0) =    -1007.54544335
 
 d Force = 0.7102195E-02[-0.567E-03, 0.148E-01]  d Energy = 0.7053138E-02 0.491E-04
 d Force = 0.8848768E+00[ 0.883E+00, 0.886E+00]  d Ewald  = 0.9355563E+00-0.507E-01


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


    POTLOK:  cpu time      2.3037: real time      2.3118


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


 stress matrix after NEB project (eV)
      0.19249      0.01564      0.04963
      0.01586      0.05349     -0.00853
      0.04936     -0.01095      0.06536
  FORCES: max atom, RMS     0.074373    0.022125
  FORCE total and by dimension    0.230994    0.067224
  Stress total and by dimension    0.223104    0.192491


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


    WAVPRE:  cpu time      0.0199: real time      0.0202
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0024

 real space projection operators:
  total allocation   :      46412.32 KBytes
  max/ min on nodes  :       1729.90       1036.73

    ORTHCH:  cpu time      0.1842: real time      0.1850
    POTLOK:  cpu time      2.3306: real time      2.3366
    EDDIAG:  cpu time      0.4980: real time      0.4992
    CHARGE:  cpu time      0.1517: real time      0.1524
     LOOP+:  cpu time    206.5115: real time    207.0643


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




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


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8714: real time      1.8763
    TRIAL :  cpu time      1.9265: real time      1.9318
    CORREC:  cpu time      3.3391: real time      3.3481
    CHARGE:  cpu time      0.1820: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      7.7918: real time      7.8126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5011952E-04  (-0.8566715E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2346224 magnetization       0.0256683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66950.94509365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85768170
  PAW double counting   =     84649.58669791   -92082.97200764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.94745367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54538586 eV

  energy without entropy =    -1007.54538586  energy(sigma->0) =    -1007.54538586


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




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


    POTLOK:  cpu time      0.4988: real time      0.5002
    SETDIJ:  cpu time      1.8511: real time      1.8560
    TRIAL :  cpu time      1.9240: real time      1.9294
    CORREC:  cpu time      3.2451: real time      3.2538
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6729: real time      7.6940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8392564E-04  (-0.2798293E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2355055 magnetization       0.0257946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66951.36360217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87344638
  PAW double counting   =     84650.07742328   -92083.67687046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.33065632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54546978 eV

  energy without entropy =    -1007.54546978  energy(sigma->0) =    -1007.54546978


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




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


    POTLOK:  cpu time      0.4688: real time      0.4701
    SETDIJ:  cpu time      1.8551: real time      1.8598
    TRIAL :  cpu time      1.9824: real time      1.9880
    CORREC:  cpu time      3.3114: real time      3.3206
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7711: real time      7.7924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586304E-04  (-0.3193813E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2346730 magnetization       0.0257379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66951.66960337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88119821
  PAW double counting   =     84650.46144301   -92084.15013328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.94317971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54548564 eV

  energy without entropy =    -1007.54548564  energy(sigma->0) =    -1007.54548564


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




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


    POTLOK:  cpu time      0.4880: real time      0.4892
    SETDIJ:  cpu time      1.8478: real time      1.8526
    TRIAL :  cpu time      1.8473: real time      1.8525
    CORREC:  cpu time      3.2072: real time      3.2157
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5422: real time      7.5650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3287512E-04  (-0.1358291E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2344017 magnetization       0.0256198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66951.52538017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87530721
  PAW double counting   =     84650.29331393   -92083.89885018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.16469881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54551852 eV

  energy without entropy =    -1007.54551852  energy(sigma->0) =    -1007.54551852


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




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


    POTLOK:  cpu time      0.4659: real time      0.4672
    SETDIJ:  cpu time      1.8649: real time      1.8697
    TRIAL :  cpu time      2.0305: real time      2.0361
    CORREC:  cpu time      3.2966: real time      3.3054
    CHARGE:  cpu time      0.1899: real time      0.1903
    --------------------------------------------
      LOOP:  cpu time      7.8490: real time      7.8701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179642E-04  (-0.3701222E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2351788 magnetization       0.0253884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66951.54871601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87404564
  PAW double counting   =     84650.32176041   -92083.89209132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.17531854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54553032 eV

  energy without entropy =    -1007.54553032  energy(sigma->0) =    -1007.54553032


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




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


    POTLOK:  cpu time      0.4790: real time      0.4804
    SETDIJ:  cpu time      1.8574: real time      1.8623
    TRIAL :  cpu time      1.9090: real time      1.9144
    CORREC:  cpu time      3.2172: real time      3.2258
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6149: real time      7.6358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2855742E-04  (-0.2764232E-04)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2350787 magnetization       0.0254523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66951.99334500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88237182
  PAW double counting   =     84650.83778616   -92084.45523943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.69192193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54555887 eV

  energy without entropy =    -1007.54555887  energy(sigma->0) =    -1007.54555887


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




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


    POTLOK:  cpu time      0.4654: real time      0.4665
    SETDIJ:  cpu time      1.8633: real time      1.8681
    TRIAL :  cpu time      1.9340: real time      1.9394
    CORREC:  cpu time      3.2189: real time      3.2285
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.6400: real time      7.6618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2035448E-04  (-0.4150054E-05)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2349872 magnetization       0.0255335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66952.26287299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88435458
  PAW double counting   =     84651.13946799   -92084.73089592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.45042240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54557923 eV

  energy without entropy =    -1007.54557923  energy(sigma->0) =    -1007.54557923


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




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


    POTLOK:  cpu time      0.4670: real time      0.4682
    SETDIJ:  cpu time      1.8649: real time      1.8698
    TRIAL :  cpu time      1.8480: real time      1.8532
    CORREC:  cpu time      3.1998: real time      3.2084
    EDDIAG:  cpu time      0.5152: real time      0.5167
    CHARGE:  cpu time      0.1622: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      8.0585: real time      8.0803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4431524E-05  (-0.2555906E-05)
 number of electron     771.0000187 magnetization       1.0000001
 augmentation part      164.2349831 magnetization       0.0256133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.87241689
  Ewald energy   TEWEN  =     -2611.27446899
  -Hartree energ DENC   =    -66952.30014114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88439416
  PAW double counting   =     84651.17409695   -92084.75597786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.42274527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54558366 eV

  energy without entropy =    -1007.54558366  energy(sigma->0) =    -1007.54558366


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


  average scaling for gradient   0.5550


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0323       2 -53.6062       3 -53.6445       4 -54.8411       5 -54.7692
       6 -50.8932       7 -51.6881       8 -51.6301       9 -51.5978      10-104.3127
      11-105.3002      12-105.2900      13-104.6034      14-106.1770      15-105.7805
      16-105.3577      17-105.5813      18-105.4497      19-105.1868      20-105.6834
      21-105.1328      22-105.1540      23-106.1919      24 -85.2627      25 -85.3346
      26 -86.3310      27 -84.8742      28 -85.3766      29 -85.3899      30 -85.0755
      31 -84.9555      32 -86.1859      33 -85.3812      34 -84.8873      35 -85.4406
      36 -84.9428      37 -85.0280      38-124.9335      39-123.2162      40-125.3857
      41-125.2880      42-127.1313      43-125.4175      44-125.0618      45-124.9202
      46-124.7734      47-124.7105      48-127.1208      49-125.4687      50-125.3272
      51-125.3703      52-125.4519      53-124.8820      54-125.0945      55-125.5544
      56-125.3275      57-122.9449      58-126.1264      59-125.4390      60-127.0784
      61-125.2348      62-125.3095      63-123.6451      64-125.0653      65-125.2915
      66-123.6178      67-125.2575      68-124.9950      69-126.2259      70-125.3598
      71-126.6376      72-125.0903      73-123.4840      74-125.1630      75-123.1005
      76-125.1804      77-126.0679      78-126.6533      79-126.5054      80-125.0832
      81-123.3636      82-123.2119      83-125.4576      84-126.1797      85-123.5876
      86-125.0594      87-125.4375      88-125.4883      89-125.9869      90-126.0081
      91-125.2547      92-125.9742      93-123.1525      94-125.5523      95-126.8316
      96-125.4561      97-123.5431      98-124.8536      99-125.2334     100-126.1954
     101-124.9396     102-126.0900     103-126.6623     104-124.9062     105-125.9232
     106-123.6106     107-125.4555     108-123.5246     109-125.6822
 
 
 
 E-fermi :   0.4317     XC(G=0):  -6.5737     alpha+bet : -6.0630

 Fermi energy:         0.4317402384

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7923      1.00000
      2    -140.7359      1.00000
      3    -139.5916      1.00000
      4    -139.5497      1.00000
      5    -137.6228      1.00000
      6    -137.5624      1.00000
      7    -137.5320      1.00000
      8    -136.8239      1.00000
      9    -114.3717      1.00000
     10    -107.0156      1.00000
     11    -107.0014      1.00000
     12    -106.6065      1.00000
     13    -106.5087      1.00000
     14    -106.4042      1.00000
     15    -106.2732      1.00000
     16    -106.1802      1.00000
     17    -106.1249      1.00000
     18    -106.1136      1.00000
     19    -106.0106      1.00000
     20    -105.9790      1.00000
     21    -105.9542      1.00000
     22    -105.4254      1.00000
     23    -105.1340      1.00000
     24     -95.0267      1.00000
     25     -95.0155      1.00000
     26     -94.9921      1.00000
     27     -94.9774      1.00000
     28     -94.9618      1.00000
     29     -94.9398      1.00000
     30     -93.8225      1.00000
     31     -93.8158      1.00000
     32     -93.7885      1.00000
     33     -93.7809      1.00000
     34     -93.7775      1.00000
     35     -93.7462      1.00000
     36     -91.8930      1.00000
     37     -91.8155      1.00000
     38     -91.8153      1.00000
     39     -91.8108      1.00000
     40     -91.8003      1.00000
     41     -91.7638      1.00000
     42     -91.7553      1.00000
     43     -91.7241      1.00000
     44     -91.7182      1.00000
     45     -91.0496      1.00000
     46     -91.0357      1.00000
     47     -91.0311      1.00000
     48     -70.3223      1.00000
     49     -70.3000      1.00000
     50     -70.2052      1.00000
     51     -66.7656      1.00000
     52     -66.7476      1.00000
     53     -66.7395      1.00000
     54     -66.7299      1.00000
     55     -66.7226      1.00000
     56     -66.7210      1.00000
     57     -66.3516      1.00000
     58     -66.3397      1.00000
     59     -66.3134      1.00000
     60     -66.2804      1.00000
     61     -66.2429      1.00000
     62     -66.1865      1.00000
     63     -66.1764      1.00000
     64     -66.1376      1.00000
     65     -66.0843      1.00000
     66     -66.0295      1.00000
     67     -66.0081      1.00000
     68     -65.9681      1.00000
     69     -65.9431      1.00000
     70     -65.9245      1.00000
     71     -65.8771      1.00000
     72     -65.8670      1.00000
     73     -65.8640      1.00000
     74     -65.8587      1.00000
     75     -65.8529      1.00000
     76     -65.8184      1.00000
     77     -65.8065      1.00000
     78     -65.7727      1.00000
     79     -65.7466      1.00000
     80     -65.7302      1.00000
     81     -65.7237      1.00000
     82     -65.7198      1.00000
     83     -65.7029      1.00000
     84     -65.6965      1.00000
     85     -65.6661      1.00000
     86     -65.6244      1.00000
     87     -65.1941      1.00000
     88     -65.1589      1.00000
     89     -65.1083      1.00000
     90     -64.9050      1.00000
     91     -64.8688      1.00000
     92     -64.8134      1.00000
     93     -25.9210      1.00000
     94     -25.5167      1.00000
     95     -25.0355      1.00000
     96     -24.9089      1.00000
     97     -24.8396      1.00000
     98     -24.7610      1.00000
     99     -24.7185      1.00000
    100     -24.7113      1.00000
    101     -24.4667      1.00000
    102     -24.4330      1.00000
    103     -24.3344      1.00000
    104     -24.2795      1.00000
    105     -24.2381      1.00000
    106     -24.1188      1.00000
    107     -24.0568      1.00000
    108     -23.5453      1.00000
    109     -23.4699      1.00000
    110     -23.1300      1.00000
    111     -22.9877      1.00000
    112     -22.9655      1.00000
    113     -22.9236      1.00000
    114     -22.9089      1.00000
    115     -22.8547      1.00000
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    520       9.8839      0.00000
 Fermi energy:         0.4317402384

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7923      1.00000
      2    -140.7295      1.00000
      3    -139.5916      1.00000
      4    -139.5497      1.00000
      5    -137.6228      1.00000
      6    -137.5625      1.00000
      7    -137.5321      1.00000
      8    -136.8239      1.00000
      9    -114.3607      1.00000
     10    -107.0156      1.00000
     11    -107.0014      1.00000
     12    -106.6061      1.00000
     13    -106.5088      1.00000
     14    -106.4042      1.00000
     15    -106.2733      1.00000
     16    -106.1802      1.00000
     17    -106.1249      1.00000
     18    -106.1136      1.00000
     19    -106.0106      1.00000
     20    -105.9790      1.00000
     21    -105.9542      1.00000
     22    -105.4254      1.00000
     23    -105.1340      1.00000
     24     -95.0267      1.00000
     25     -95.0155      1.00000
     26     -94.9921      1.00000
     27     -94.9656      1.00000
     28     -94.9535      1.00000
     29     -94.9346      1.00000
     30     -93.8225      1.00000
     31     -93.8158      1.00000
     32     -93.7885      1.00000
     33     -93.7809      1.00000
     34     -93.7775      1.00000
     35     -93.7462      1.00000
     36     -91.8930      1.00000
     37     -91.8156      1.00000
     38     -91.8153      1.00000
     39     -91.8108      1.00000
     40     -91.8003      1.00000
     41     -91.7638      1.00000
     42     -91.7553      1.00000
     43     -91.7241      1.00000
     44     -91.7182      1.00000
     45     -91.0496      1.00000
     46     -91.0357      1.00000
     47     -91.0311      1.00000
     48     -70.2931      1.00000
     49     -70.2712      1.00000
     50     -70.1938      1.00000
     51     -66.7656      1.00000
     52     -66.7476      1.00000
     53     -66.7395      1.00000
     54     -66.7299      1.00000
     55     -66.7226      1.00000
     56     -66.7210      1.00000
     57     -66.3509      1.00000
     58     -66.3394      1.00000
     59     -66.3129      1.00000
     60     -66.2805      1.00000
     61     -66.2430      1.00000
     62     -66.1865      1.00000
     63     -66.1764      1.00000
     64     -66.1376      1.00000
     65     -66.0843      1.00000
     66     -66.0295      1.00000
     67     -66.0081      1.00000
     68     -65.9682      1.00000
     69     -65.9431      1.00000
     70     -65.9246      1.00000
     71     -65.8771      1.00000
     72     -65.8670      1.00000
     73     -65.8640      1.00000
     74     -65.8588      1.00000
     75     -65.8528      1.00000
     76     -65.8184      1.00000
     77     -65.8065      1.00000
     78     -65.7726      1.00000
     79     -65.7465      1.00000
     80     -65.7302      1.00000
     81     -65.7237      1.00000
     82     -65.7198      1.00000
     83     -65.7029      1.00000
     84     -65.6965      1.00000
     85     -65.6661      1.00000
     86     -65.6244      1.00000
     87     -65.1941      1.00000
     88     -65.1588      1.00000
     89     -65.1083      1.00000
     90     -64.9050      1.00000
     91     -64.8688      1.00000
     92     -64.8134      1.00000
     93     -25.9069      1.00000
     94     -25.5114      1.00000
     95     -25.0275      1.00000
     96     -24.8874      1.00000
     97     -24.8369      1.00000
     98     -24.7582      1.00000
     99     -24.7176      1.00000
    100     -24.6915      1.00000
    101     -24.4665      1.00000
    102     -24.4325      1.00000
    103     -24.3308      1.00000
    104     -24.2792      1.00000
    105     -24.2379      1.00000
    106     -24.1186      1.00000
    107     -24.0396      1.00000
    108     -23.5274      1.00000
    109     -23.4634      1.00000
    110     -23.1155      1.00000
    111     -22.9858      1.00000
    112     -22.9634      1.00000
    113     -22.9128      1.00000
    114     -22.9041      1.00000
    115     -22.8333      1.00000
    116     -22.8120      1.00000
    117     -22.7766      1.00000
    118     -22.7038      1.00000
    119     -22.4147      1.00000
    120     -22.3805      1.00000
    121     -22.2720      1.00000
    122     -22.2496      1.00000
    123     -22.2206      1.00000
    124     -22.1950      1.00000
    125     -22.1614      1.00000
    126     -22.1320      1.00000
    127     -22.1286      1.00000
    128     -22.1184      1.00000
    129     -22.0922      1.00000
    130     -22.0694      1.00000
    131     -22.0022      1.00000
    132     -21.9704      1.00000
    133     -21.9499      1.00000
    134     -21.9393      1.00000
    135     -21.8879      1.00000
    136     -21.8802      1.00000
    137     -21.8634      1.00000
    138     -21.7867      1.00000
    139     -21.7581      1.00000
    140     -21.7437      1.00000
    141     -21.7388      1.00000
    142     -21.6884      1.00000
    143     -21.6813      1.00000
    144     -21.6726      1.00000
    145     -21.6471      1.00000
    146     -21.6200      1.00000
    147     -21.6024      1.00000
    148     -21.5443      1.00000
    149     -21.5152      1.00000
    150     -21.4503      1.00000
    151     -21.2832      1.00000
    152     -20.4779      1.00000
    153     -20.4203      1.00000
    154     -20.3812      1.00000
    155     -20.2194      1.00000
    156     -19.8121      1.00000
    157     -19.7849      1.00000
    158     -19.7628      1.00000
    159     -19.7306      1.00000
    160     -19.5628      1.00000
    161     -19.5175      1.00000
    162     -19.3273      1.00000
    163     -19.2656      1.00000
    164     -19.1371      1.00000
    165     -14.4203      1.00000
    166     -13.5674      1.00000
    167     -13.1737      1.00000
    168     -13.1237      1.00000
    169     -12.9775      1.00000
    170     -12.5769      1.00000
    171     -12.3889      1.00000
    172     -12.3095      1.00000
    173     -12.0350      1.00000
    174     -11.9075      1.00000
    175     -11.8712      1.00000
    176     -11.6684      1.00000
    177     -11.6199      1.00000
    178     -11.5471      1.00000
    179     -11.4133      1.00000
    180     -10.9743      1.00000
    181     -10.8894      1.00000
    182     -10.6251      1.00000
    183     -10.4053      1.00000
    184     -10.3859      1.00000
    185     -10.2909      1.00000
    186     -10.1987      1.00000
    187     -10.1211      1.00000
    188      -9.9429      1.00000
    189      -9.8737      1.00000
    190      -9.8507      1.00000
    191      -9.7355      1.00000
    192      -9.6862      1.00000
    193      -9.6320      1.00000
    194      -9.5685      1.00000
    195      -9.5255      1.00000
    196      -9.4972      1.00000
    197      -9.4367      1.00000
    198      -9.4257      1.00000
    199      -9.3409      1.00000
    200      -9.2813      1.00000
    201      -9.2743      1.00000
    202      -9.1679      1.00000
    203      -9.0813      1.00000
    204      -9.0415      1.00000
    205      -8.9704      1.00000
    206      -8.8834      1.00000
    207      -8.8476      1.00000
    208      -8.8313      1.00000
    209      -8.7721      1.00000
    210      -8.7074      1.00000
    211      -8.6879      1.00000
    212      -8.6486      1.00000
    213      -8.5745      1.00000
    214      -8.5388      1.00000
    215      -8.4869      1.00000
    216      -8.4711      1.00000
    217      -8.4202      1.00000
    218      -8.3654      1.00000
    219      -8.3265      1.00000
    220      -8.3215      1.00000
    221      -8.2514      1.00000
    222      -8.2001      1.00000
    223      -8.1465      1.00000
    224      -8.0677      1.00000
    225      -7.8707      1.00000
    226      -7.7262      1.00000
    227      -7.6327      1.00000
    228      -7.4858      1.00000
    229      -7.4169      1.00000
    230      -7.3230      1.00000
    231      -7.3021      1.00000
    232      -7.1138      1.00000
    233      -6.9832      1.00000
    234      -6.9633      1.00000
    235      -6.9237      1.00000
    236      -6.8753      1.00000
    237      -6.8571      1.00000
    238      -6.7646      1.00000
    239      -6.6829      1.00000
    240      -6.6622      1.00000
    241      -6.6291      1.00000
    242      -6.6000      1.00000
    243      -6.5526      1.00000
    244      -6.5477      1.00000
    245      -6.5073      1.00000
    246      -6.5025      1.00000
    247      -6.4562      1.00000
    248      -6.4334      1.00000
    249      -6.3909      1.00000
    250      -6.3576      1.00000
    251      -6.3472      1.00000
    252      -6.3230      1.00000
    253      -6.2946      1.00000
    254      -6.2363      1.00000
    255      -6.2308      1.00000
    256      -6.1615      1.00000
    257      -6.1130      1.00000
    258      -6.0822      1.00000
    259      -6.0601      1.00000
    260      -6.0220      1.00000
    261      -6.0111      1.00000
    262      -5.9814      1.00000
    263      -5.9582      1.00000
    264      -5.9401      1.00000
    265      -5.9282      1.00000
    266      -5.8997      1.00000
    267      -5.8531      1.00000
    268      -5.8424      1.00000
    269      -5.8109      1.00000
    270      -5.8056      1.00000
    271      -5.7588      1.00000
    272      -5.7381      1.00000
    273      -5.7316      1.00000
    274      -5.6634      1.00000
    275      -5.6497      1.00000
    276      -5.6241      1.00000
    277      -5.6091      1.00000
    278      -5.5999      1.00000
    279      -5.5766      1.00000
    280      -5.5611      1.00000
    281      -5.5446      1.00000
    282      -5.5214      1.00000
    283      -5.4805      1.00000
    284      -5.4453      1.00000
    285      -5.4105      1.00000
    286      -5.3681      1.00000
    287      -5.3605      1.00000
    288      -5.3286      1.00000
    289      -5.3260      1.00000
    290      -5.2684      1.00000
    291      -5.2467      1.00000
    292      -5.2120      1.00000
    293      -5.1917      1.00000
    294      -5.1751      1.00000
    295      -5.1337      1.00000
    296      -5.1250      1.00000
    297      -5.1102      1.00000
    298      -5.0888      1.00000
    299      -5.0696      1.00000
    300      -5.0659      1.00000
    301      -5.0370      1.00000
    302      -5.0028      1.00000
    303      -4.9885      1.00000
    304      -4.9785      1.00000
    305      -4.9289      1.00000
    306      -4.9125      1.00000
    307      -4.8785      1.00000
    308      -4.8557      1.00000
    309      -4.8205      1.00000
    310      -4.7760      1.00000
    311      -4.7587      1.00000
    312      -4.6070      1.00000
    313      -4.5541      1.00000
    314      -4.5337      1.00000
    315      -4.4808      1.00000
    316      -4.4355      1.00000
    317      -4.4061      1.00000
    318      -4.3862      1.00000
    319      -4.3627      1.00000
    320      -4.3253      1.00000
    321      -4.2415      1.00000
    322      -4.2257      1.00000
    323      -4.1980      1.00000
    324      -4.1608      1.00000
    325      -4.1163      1.00000
    326      -4.0704      1.00000
    327      -4.0687      1.00000
    328      -4.0488      1.00000
    329      -4.0411      1.00000
    330      -4.0089      1.00000
    331      -3.9904      1.00000
    332      -3.9693      1.00000
    333      -3.9247      1.00000
    334      -3.8917      1.00000
    335      -3.8758      1.00000
    336      -3.8594      1.00000
    337      -3.8409      1.00000
    338      -3.8333      1.00000
    339      -3.8011      1.00000
    340      -3.7702      1.00000
    341      -3.7280      1.00000
    342      -3.7098      1.00000
    343      -3.6795      1.00000
    344      -3.6517      1.00000
    345      -3.6336      1.00000
    346      -3.5881      1.00000
    347      -3.5747      1.00000
    348      -3.5525      1.00000
    349      -3.5382      1.00000
    350      -3.5064      1.00000
    351      -3.4914      1.00000
    352      -3.4791      1.00000
    353      -3.4532      1.00000
    354      -3.4325      1.00000
    355      -3.4148      1.00000
    356      -3.3993      1.00000
    357      -3.3689      1.00000
    358      -3.3402      1.00000
    359      -3.3248      1.00000
    360      -3.2983      1.00000
    361      -3.2768      1.00000
    362      -3.2441      1.00000
    363      -3.2103      1.00000
    364      -3.1707      1.00000
    365      -3.1423      1.00000
    366      -3.1191      1.00000
    367      -2.8599      1.00000
    368      -2.8397      1.00000
    369      -2.8192      1.00000
    370      -2.7397      1.00000
    371      -2.7274      1.00000
    372      -2.6526      1.00000
    373      -2.4947      1.00000
    374      -2.4509      1.00000
    375      -2.3138      1.00000
    376      -2.1987      1.00000
    377      -2.1864      1.00000
    378      -1.9638      1.00000
    379      -1.8853      1.00000
    380      -1.8413      1.00000
    381      -0.8320      1.00000
    382      -0.8236      1.00000
    383      -0.7761      1.00000
    384      -0.6170      1.00000
    385      -0.4520      1.00000
    386       1.6389      0.00000
    387       3.5456      0.00000
    388       4.1049      0.00000
    389       4.2914      0.00000
    390       4.4445      0.00000
    391       4.6820      0.00000
    392       4.7556      0.00000
    393       4.8628      0.00000
    394       4.9887      0.00000
    395       5.3014      0.00000
    396       5.3570      0.00000
    397       5.4051      0.00000
    398       5.4503      0.00000
    399       5.5171      0.00000
    400       5.5618      0.00000
    401       5.5812      0.00000
    402       5.6517      0.00000
    403       5.6802      0.00000
    404       5.7564      0.00000
    405       5.8252      0.00000
    406       5.8624      0.00000
    407       5.9112      0.00000
    408       5.9580      0.00000
    409       6.0061      0.00000
    410       6.0219      0.00000
    411       6.0753      0.00000
    412       6.2104      0.00000
    413       6.2933      0.00000
    414       6.3423      0.00000
    415       6.3913      0.00000
    416       6.4376      0.00000
    417       6.5159      0.00000
    418       6.5333      0.00000
    419       6.5558      0.00000
    420       6.5786      0.00000
    421       6.6866      0.00000
    422       6.7013      0.00000
    423       6.7404      0.00000
    424       6.8097      0.00000
    425       6.8773      0.00000
    426       6.8931      0.00000
    427       6.9265      0.00000
    428       6.9543      0.00000
    429       6.9888      0.00000
    430       7.0000      0.00000
    431       7.0331      0.00000
    432       7.0636      0.00000
    433       7.1141      0.00000
    434       7.1269      0.00000
    435       7.1578      0.00000
    436       7.1878      0.00000
    437       7.2042      0.00000
    438       7.2124      0.00000
    439       7.2480      0.00000
    440       7.2843      0.00000
    441       7.3226      0.00000
    442       7.3476      0.00000
    443       7.3595      0.00000
    444       7.3746      0.00000
    445       7.4164      0.00000
    446       7.4393      0.00000
    447       7.4585      0.00000
    448       7.4900      0.00000
    449       7.5423      0.00000
    450       7.5466      0.00000
    451       7.5772      0.00000
    452       7.6057      0.00000
    453       7.6395      0.00000
    454       7.6514      0.00000
    455       7.6996      0.00000
    456       7.7183      0.00000
    457       7.7727      0.00000
    458       7.7975      0.00000
    459       7.8146      0.00000
    460       7.8350      0.00000
    461       7.8410      0.00000
    462       7.8747      0.00000
    463       7.8840      0.00000
    464       7.9049      0.00000
    465       7.9403      0.00000
    466       7.9532      0.00000
    467       8.0068      0.00000
    468       8.0200      0.00000
    469       8.0882      0.00000
    470       8.1041      0.00000
    471       8.1243      0.00000
    472       8.1281      0.00000
    473       8.1484      0.00000
    474       8.1744      0.00000
    475       8.1990      0.00000
    476       8.2205      0.00000
    477       8.2471      0.00000
    478       8.2613      0.00000
    479       8.2917      0.00000
    480       8.3143      0.00000
    481       8.3868      0.00000
    482       8.4111      0.00000
    483       8.4191      0.00000
    484       8.4682      0.00000
    485       8.5346      0.00000
    486       8.5551      0.00000
    487       8.5601      0.00000
    488       8.5966      0.00000
    489       8.6241      0.00000
    490       8.6854      0.00000
    491       8.7137      0.00000
    492       8.7210      0.00000
    493       8.7530      0.00000
    494       8.8118      0.00000
    495       8.8321      0.00000
    496       8.8581      0.00000
    497       8.8924      0.00000
    498       8.9296      0.00000
    499       8.9637      0.00000
    500       8.9817      0.00000
    501       9.0437      0.00000
    502       9.0737      0.00000
    503       9.1119      0.00000
    504       9.1684      0.00000
    505       9.1764      0.00000
    506       9.2071      0.00000
    507       9.2633      0.00000
    508       9.2897      0.00000
    509       9.3247      0.00000
    510       9.3466      0.00000
    511       9.4065      0.00000
    512       9.4621      0.00000
    513       9.4877      0.00000
    514       9.5184      0.00000
    515       9.5765      0.00000
    516       9.6395      0.00000
    517       9.6922      0.00000
    518       9.7644      0.00000
    519       9.7991      0.00000
    520       9.8222      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.943  16.135 -16.353  -0.016  -0.040   0.048  -0.013  -0.034
 16.135   3.727  -6.568  -0.001   0.000  -0.002  -0.002  -0.002
-16.353  -6.568  15.453  -0.000  -0.002   0.004  -0.002  -0.006
 -0.016  -0.001  -0.000 -73.563   0.013  -0.034 -64.134   0.013
 -0.040   0.000  -0.002   0.013 -73.476  -0.003   0.013 -64.058
  0.048  -0.002   0.004  -0.034  -0.003 -73.503  -0.031  -0.007
 -0.013  -0.002  -0.002 -64.134   0.013  -0.031 -55.967   0.012
 -0.034  -0.002  -0.006   0.013 -64.058  -0.007   0.012 -55.901
  0.040   0.001   0.008  -0.031  -0.007 -64.078  -0.028  -0.010
  0.007   0.010  -0.024   8.416  -0.008   0.003   4.878  -0.013
  0.004   0.017  -0.042  -0.008   8.439   0.037  -0.013   4.892
  0.000  -0.018   0.046   0.003   0.037   8.407   0.010   0.044
 -0.040  -0.004  -0.010   0.029  -0.001  -0.009   0.027   0.001
  0.017   0.005   0.008  -0.023  -0.006  -0.001  -0.022  -0.006
  0.035  -0.006   0.010   0.006  -0.028  -0.018   0.005  -0.026
 -0.011  -0.020  -0.002  -0.001   0.028  -0.024   0.001   0.028
  0.036   0.004   0.006   0.007  -0.000   0.031   0.005  -0.001
  0.009  -0.002   0.062  -0.018   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.013  -0.002   0.007   0.009  -0.002
 -0.032   0.006  -0.001  -0.003   0.017   0.013  -0.001   0.012
 -0.042   0.005   0.107   0.007  -0.009   0.002   0.005  -0.007
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.001  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.009  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.003  -0.003  -0.003   0.006
  0.078   0.042  -0.029  -0.009  -0.013   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.003   0.008  -0.007   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.012   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.025  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.912  16.122 -16.372  -0.025  -0.052   0.058  -0.023  -0.047
 16.122   3.746  -6.503   0.003   0.007  -0.007   0.003   0.006
-16.372  -6.503  15.824  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.524  -0.001  -0.013 -64.107   0.004
 -0.052   0.007  -0.036  -0.001 -73.477   0.009   0.004 -64.061
  0.058  -0.007   0.040  -0.013   0.009 -73.503  -0.016  -0.000
 -0.023   0.003  -0.012 -64.107   0.004  -0.016 -55.946   0.006
 -0.047   0.006  -0.020   0.004 -64.061  -0.000   0.006 -55.903
  0.053  -0.007   0.021  -0.016  -0.000 -64.081  -0.017  -0.006
 -0.018   0.003   0.024   8.425  -0.043   0.045   4.896  -0.048
 -0.034   0.005   0.030  -0.043   8.385   0.083  -0.048   4.848
  0.039  -0.005  -0.043   0.045   0.083   8.355   0.052   0.092
 -0.017  -0.024   0.027   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.026  -0.014   0.008  -0.021  -0.011
  0.022   0.003  -0.007   0.005  -0.029  -0.014   0.004  -0.023
  0.002  -0.042   0.040   0.008   0.038  -0.038   0.007   0.032
  0.014   0.019  -0.019   0.003  -0.006   0.034   0.001  -0.006
 -0.028   0.011   0.065  -0.024  -0.005   0.013  -0.023  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.020   0.011
 -0.013  -0.000  -0.003  -0.003   0.025   0.011  -0.004   0.023
 -0.073   0.020   0.114  -0.005  -0.029   0.026  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.025  -0.006   0.002
  0.070   0.037  -0.020   0.038   0.004  -0.021   0.035   0.004
 -0.067  -0.031   0.017  -0.033  -0.024   0.004  -0.030  -0.023
  0.000  -0.006   0.005   0.007  -0.037  -0.019   0.006  -0.034
  0.135   0.061  -0.034   0.004   0.043  -0.036   0.004   0.039
 -0.056  -0.030   0.016   0.017  -0.001   0.037   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.001   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.005   0.003  -0.002   0.032   0.047  -0.041   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.026   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.003  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.000   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.000  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.095  -0.000  -0.026  -0.047   0.035   0.028   0.051  -0.038  -0.002  -0.003   0.003   0.158  -0.131  -0.025   0.267
  0.005  -0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.024   0.022
 -0.001  -0.047   0.002   0.254   2.533  -0.528  -0.272  -0.585   0.565   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.074
  0.002   0.035  -0.002  -0.329  -0.528   2.805   0.352   0.565  -0.878  -0.009  -0.014   0.024  -0.064   0.035  -0.023  -0.102
  0.000   0.028  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.026  -0.025
  0.001   0.051  -0.002  -0.272  -0.585   0.565   0.291   0.644  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.081
 -0.002  -0.038   0.002   0.352   0.565  -0.878  -0.377  -0.603   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.158  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.035   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.033
 -0.000  -0.025  -0.000   0.024  -0.034  -0.023  -0.026   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.022   0.074  -0.102  -0.025  -0.081   0.111   0.001   0.002  -0.003  -0.036   0.033   0.011   1.937
 -0.001  -0.133   0.000  -0.008  -0.022   0.065   0.010   0.024  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.003  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.018  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.002   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.003
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.535  -0.001  -0.209  -0.329   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.209   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.329   0.001   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.088
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.022
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.057   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.369   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.008  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.057  -0.037  -0.002  -0.002   0.001  -0.008   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.088  -0.094  -0.022  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.053  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  0.000   0.001  -0.000   0.001   0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   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      0.0089: real time      0.0090
    FORNL :  cpu time      0.2800: real time      0.2807
    STRESS:  cpu time      2.9660: real time      2.9739
    FORCOR:  cpu time      0.4607: real time      0.4618
    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   986.87242   986.87242   986.87242
  Ewald     519.96632   939.13593 -4070.71938 -1017.65640 -1047.62515 -1564.94138
  Hartree 23509.27715 23987.61970 19455.41914  -938.02310  -905.02085 -1448.57171
  E(xc)   -4580.46985 -4580.22178 -4579.61056    -0.13305    -0.02151    -0.35350
  Local  -39405.49013-40312.43656-30766.77746  1953.12027  1955.72373  3011.29323
  n-local   437.44933   427.42440   421.30019    -0.75733    -2.05393     3.75522
  augment  3756.72682  3758.98566  3760.11642     0.30507    -1.19678     0.75952
  Kinetic 14775.80265 14792.61727 14793.41685     3.18004     0.17492    -1.86882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13470    -0.00297     0.01761     0.03550    -0.01957     0.07256
  in kB       0.09305    -0.00205     0.01216     0.02452    -0.01352     0.05012
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.49
      direct lattice vectors                 reciprocal lattice vectors
    13.517071399  0.043759027  0.116243256     0.073846575  0.041886573 -0.000192170
    -6.720463340 11.847486018 -0.169723085    -0.000280209  0.084259529  0.000864468
     0.121545157 -0.147946502 14.459717782    -0.000596950  0.000652278  0.069169335

  length of vectors
    13.517642049 13.621907296 14.460985434     0.084898990  0.084264429  0.069174986


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.142E+03   0.222E+01 -.225E+01 -.242E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.762E+01 0.270E+00 -.194E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.760E+01 -.628E+00 0.272E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.794E+00 -.152E+01 -.111E+01
   0.258E+03 0.154E+03 -.296E+03   -.259E+03 -.156E+03 0.295E+03   0.867E+00 0.247E+01 0.120E+01
   -.448E+02 -.254E+03 -.242E+03   0.437E+02 0.254E+03 0.243E+03   0.100E+01 -.966E+00 -.790E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.664E+01 -.966E+00 0.591E+00
   -.847E+02 0.534E+03 0.390E+03   0.852E+02 -.539E+03 -.390E+03   -.494E+00 0.492E+01 0.613E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.700E+01 0.204E+01 -.304E+00
   -.203E+03 -.945E+02 0.160E+03   0.207E+03 0.964E+02 -.166E+03   -.356E+01 -.188E+01 0.582E+01
   -.670E+02 0.266E+03 0.287E+03   0.646E+02 -.267E+03 -.279E+03   0.239E+01 0.891E+00 -.743E+01
   0.917E+02 -.259E+03 -.232E+03   -.886E+02 0.260E+03 0.225E+03   -.312E+01 -.146E+01 0.697E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.258E+01 -.434E+01
   0.559E+00 0.243E+03 0.189E+03   -.305E+01 -.241E+03 -.187E+03   0.249E+01 -.200E+01 -.156E+01
   -.474E+03 -.222E+03 0.294E+03   0.472E+03 0.220E+03 -.292E+03   0.242E+01 0.153E+01 -.241E+01
   0.172E+03 0.511E+03 0.225E+03   -.165E+03 -.511E+03 -.227E+03   -.665E+01 0.414E+00 0.257E+01
   -.205E+03 0.436E+02 -.993E+02   0.208E+03 -.497E+02 0.106E+03   -.293E+01 0.608E+01 -.698E+01
   -.399E+03 0.271E+03 -.339E+03   0.398E+03 -.273E+03 0.331E+03   0.114E+01 0.213E+01 0.863E+01
   0.308E+03 -.907E+02 0.194E+03   -.307E+03 0.928E+02 -.184E+03   -.674E+00 -.214E+01 -.102E+02
   0.291E+03 -.190E+03 0.167E+03   -.294E+03 0.197E+03 -.174E+03   0.342E+01 -.622E+01 0.697E+01
   -.429E+02 -.323E+03 -.132E+03   0.344E+02 0.323E+03 0.136E+03   0.845E+01 -.330E+00 -.428E+01
   0.236E+03 0.200E+03 -.187E+03   -.229E+03 -.195E+03 0.185E+03   -.698E+01 -.509E+01 0.223E+01
   -.111E+03 -.382E+03 -.290E+03   0.113E+03 0.381E+03 0.290E+03   -.271E+01 0.705E+00 0.138E+00
   0.126E+03 0.370E+02 -.510E+02   -.125E+03 -.331E+02 0.503E+02   -.106E+01 -.397E+01 0.735E+00
   0.141E+03 0.126E+03 -.156E+03   -.139E+03 -.131E+03 0.154E+03   -.204E+01 0.468E+01 0.138E+01
   -.426E+02 -.194E+03 -.110E+03   0.460E+02 0.195E+03 0.106E+03   -.357E+01 -.426E+00 0.357E+01
   0.102E+03 -.718E+02 0.929E+02   -.102E+03 0.723E+02 -.912E+02   -.121E+00 -.437E+00 -.183E+01
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 -----------------------------------------------------------------------------------------------
   -.821E+01 -.125E+01 0.124E+02   0.168E-11 0.853E-12 -.702E-13   0.806E+01 0.104E+01 -.130E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74005      3.66630      4.63697         0.022846     -0.012566     -0.036923
     -1.19807      2.59799     12.86031        -0.016552     -0.011013      0.002426
      8.09129      9.16354      1.55124        -0.019557      0.012165      0.011629
      3.02378      7.83010      7.94988        -0.009421     -0.022367      0.033948
      4.04031      3.96195      6.42681         0.027575     -0.008289     -0.020250
     -1.16699     10.39741     11.26260        -0.015013     -0.001652      0.003471
      4.86718      9.09990      1.40932         0.010659      0.003086      0.001545
      8.07244      1.30950      3.24095        -0.035262      0.017085      0.022907
      2.02772      2.63473     12.99565        -0.000708     -0.012282      0.017305
     -3.59338     11.58467     12.98922        -0.005631     -0.024802      0.010869
      5.41434      8.92689     12.82490        -0.004334      0.003445      0.005603
      1.47912      2.81258      1.58222         0.001020     -0.003732     -0.006860
     10.47206      0.16724      1.42068         0.001547     -0.008038      0.004560
     -1.35760      5.20885      7.98664         0.000833     -0.008394     -0.003101
      9.60733      3.96290      3.35160        -0.003111     -0.002814     -0.003770
      5.02015      1.15821      3.37707         0.012002      0.006639      0.002008
      1.79858      5.09713     11.20124        -0.002608     -0.001331     -0.009736
      8.41673      1.07622      6.30135        -0.002346      0.003217      0.000296
     -1.48324     10.66127      8.20786        -0.000189      0.001451      0.011109
      5.12389      6.66246      3.25225         0.013989     -0.013378      0.019283
      1.83108     10.58677     11.12014        -0.003032      0.006524      0.003089
     -2.66269      7.77906     11.11466        -0.001941      0.020436     -0.012726
      8.38344      6.53130      6.41419        -0.003378      0.007805      0.002169
     -1.30957      5.05440     11.17642        -0.019482      0.011978      0.000060
      5.30418      1.26941      6.59210         0.023045      0.008165      0.007722
      5.33357      6.69092      6.48924         0.002085      0.000539     -0.012695
     -2.87803      7.84018      8.05294        -0.015245      0.003251      0.012666
      3.57411      3.93707      3.36102         0.041820      0.012330      0.018608
      3.26417      7.84614     11.11471        -0.004128      0.001319     -0.017841
      9.88357      3.87334      6.40422        -0.012851     -0.025088      0.000086
     -4.05267     11.83307      1.69329         0.011516     -0.022180     -0.035885
      1.69500      5.11022      7.94411         0.015756     -0.004446     -0.004280
      1.60030     10.45521      7.89205         0.010573      0.026772     -0.028167
     -5.02270      8.95811     12.94509         0.025945      0.025091     -0.004632
      8.24240      6.69761      3.24575         0.000772      0.000522      0.003532
     10.91659     -0.07562     12.75293         0.009663     -0.000385     -0.018599
     11.91559      2.78539      1.44884        -0.027787      0.009283      0.009666
     11.86905      1.27600      1.56028         0.001161     -0.004819      0.002909
     -1.28149      8.77483     11.05658        -0.003728      0.002469     -0.002636
      0.11404      5.35174     11.61484         0.002471      0.003330     -0.002152
     -1.69968      6.89282      7.72632        -0.023670     -0.008119     -0.017393
      2.16673      6.53132      7.46345         0.007269      0.005866     -0.000677
      6.78337      1.43468      6.88398        -0.005764     -0.004408     -0.010946
      5.19679     10.63286     12.42334         0.001588      0.000886     -0.005076
      6.52518      9.22859      1.55444         0.005238      0.003082     -0.003656
     -4.97702     10.46362     12.79923        -0.004744     -0.014476     -0.005511
      8.16393      2.98295      3.47979        -0.037971      0.013361      0.013278
      4.78974      5.31598      6.98227         0.002944     -0.002582     -0.007410
      4.41175      2.75070      2.94551         0.008750      0.005281      0.005083
      2.43820      9.00444     11.60365         0.002059     -0.003690      0.002256
      0.13442     10.29186      7.55970         0.002552      0.003751      0.005945
      8.73470      4.85522      6.71261         0.018232      0.006393      0.016543
      0.36647      2.52964     12.87788         0.007317     -0.003182      0.002360
      1.68324      1.13041      2.08159        -0.001364      0.005308      0.005095
      6.80984      6.39179      2.84343        -0.003531     -0.012525      0.011607
     10.88335      3.49085      2.29474         0.002331     -0.001905     -0.000747
     -2.23583     10.82947     12.36052         0.002964     -0.001297      0.000674
     -1.78329      3.72136     11.83057        -0.002477      0.009192     -0.001303
     11.07752      4.18310      7.30090         0.021856     -0.024970     -0.001749
      4.49367      7.75270      7.25741         0.010685     -0.002350      0.007799
      4.67189      0.16094      7.39555        -0.000411      0.002308     -0.001141
      4.72241      7.99304     11.48744         0.000726     -0.005542      0.002700
      4.43015      7.95918      2.44351         0.007215     -0.005567     -0.001768
      3.79935      0.02241      2.87702         0.009858     -0.001143      0.002179
     -4.04318      7.52373      7.11628        -0.023640      0.026267     -0.003382
      2.48588      3.78278     11.98089         0.001849     -0.004115      0.000151
      2.15593      3.82379      2.85946        -0.007633      0.005031     -0.005186
      3.10304     11.71491     11.53071        -0.001187      0.001559      0.002613
      8.70024      8.00384      2.53882        -0.004024     -0.003136      0.002761
      2.25255     11.59612      7.14448        -0.004076     -0.007293      0.002965
      2.61048      4.07717      7.27742        -0.007490     -0.004972      0.007538
     -4.00931      8.21164     12.12058        -0.002770     -0.001959     -0.001712
      9.15911      0.96568      2.13831        -0.006323     -0.002706     -0.005569
     -0.21494      3.25207      1.65742         0.003949     -0.001684     -0.001012
      0.30429     10.82845     11.75927         0.005301      0.003465     -0.000549
     -2.26157      6.13364     11.62843         0.005571      0.010241     -0.013353
      0.29169      4.91185      7.43462        -0.013103      0.007802      0.002567
      2.30777      9.13658      7.36576        -0.004491      0.005435     -0.000047
      4.61204      2.60379      7.07943         0.014908      0.002044     -0.009253
      7.10146      8.49026     12.75718        -0.009223     -0.009194     -0.002642
      4.23188     10.49581      1.82671        -0.002004      0.001928      0.003288
      2.63175      1.23857     12.55046        -0.003994      0.001274      0.001798
      9.17189      5.58283      2.81669        -0.003376     -0.005661      0.000471
      6.74590      6.85153      6.96943        -0.003083     -0.012496      0.000057
      6.58244      0.95257      2.77275         0.004187      0.014331      0.014269
     -2.45588      9.27186      7.79271         0.001700      0.002408     -0.006717
      2.69566      6.53567     11.57799         0.002908     -0.003365      0.006889
      4.22028      5.22274      2.92363         0.008140     -0.009352      0.014787
     11.70035      1.23985     12.45207        -0.001585      0.004396     -0.000542
     -4.82368     10.51116      2.00887         0.000224      0.001220      0.002460
      9.41925      2.45813      6.69269        -0.009680      0.006070      0.001590
     11.68105      3.04004     14.42686        -0.000935     -0.003358     -0.003344
     -1.46071     11.09939      9.83037        -0.004317      0.002115     -0.001663
     -1.37481      4.81932      9.67406        -0.003620      0.003031      0.001633
      3.21300      7.83410      9.53042        -0.002024     -0.007191      0.004017
      4.97649      1.10518      5.12886         0.007849      0.007156     -0.008461
      4.71340      8.56103     14.33274         0.001106      0.002913     -0.005256
     -3.51195     11.79153      0.29144        -0.008960     -0.004513      0.007086
     10.32231      4.05916      4.95120        -0.011404     -0.005648     -0.000650
      5.10041      6.87467      5.02196         0.000972      0.003552      0.006358
     -3.33809      7.60750      9.48756        -0.008132      0.010083     -0.013976
      1.83348      5.02112      9.43245         0.002419      0.002985      0.013391
      3.42995      3.97278      4.93443         0.010402     -0.009960     -0.009427
     10.31349     -0.01106     14.13361         0.004646     -0.000764      0.003684
     -4.79051      8.75041     -0.01679         0.000239     -0.000865     -0.008281
      8.41622      0.64208      4.66722        -0.002110      0.016280     -0.000653
      1.88751     10.53199      9.36522         0.009187      0.003613      0.006931
      2.19677      3.13952      0.07801         0.002310     -0.003662     -0.008994
      8.36481      6.96648      4.73753         0.000695     -0.006306     -0.001985
 -----------------------------------------------------------------------------------
    total drift:                               -0.152349     -0.208285     -0.601724


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54558366 eV

  energy  without entropy=    -1007.54558366  energy(sigma->0) =    -1007.54558366
 
 d Force = 0.1992191E-04[ 0.188E-04, 0.211E-04]  d Energy = 0.1403095E-03-0.120E-03
 d Force =-0.3280805E-01[-0.328E-01,-0.328E-01]  d Ewald  =-0.3468940E-01 0.188E-02


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


    POTLOK:  cpu time      2.3342: real time      2.3404


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


 stress matrix after NEB project (eV)
      0.13470      0.03528      0.07256
      0.03550     -0.00297     -0.01716
      0.07229     -0.01957      0.01761
  FORCES: max atom, RMS     0.047404    0.018303
  FORCE total and by dimension    0.191094    0.041820
  Stress total and by dimension    0.179268    0.134702


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


    WAVPRE:  cpu time      0.0200: real time      0.0203
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46413.02 KBytes
  max/ min on nodes  :       1729.95       1036.73

    ORTHCH:  cpu time      0.1673: real time      0.1677
    POTLOK:  cpu time      2.3364: real time      2.3424
    EDDIAG:  cpu time      0.4993: real time      0.5007
    CHARGE:  cpu time      0.1920: real time      0.1924
     LOOP+:  cpu time     73.1646: real time     73.3660


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.4862: real time      0.4874
    SETDIJ:  cpu time      1.8906: real time      1.8956
    TRIAL :  cpu time      1.8529: real time      1.8581
    CORREC:  cpu time      3.2397: real time      3.2484
    CHARGE:  cpu time      0.1664: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.6432: real time      7.6639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4675709E-03  (-0.9661826E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2351437 magnetization       0.0257946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66951.91694629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86336877
  PAW double counting   =     84651.09411810   -92084.61020203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.10887852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54511166 eV

  energy without entropy =    -1007.54511166  energy(sigma->0) =    -1007.54511166


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




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


    POTLOK:  cpu time      0.4824: real time      0.4836
    SETDIJ:  cpu time      1.8615: real time      1.8663
    TRIAL :  cpu time      1.9957: real time      2.0013
    CORREC:  cpu time      3.2437: real time      3.2523
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.7353: real time      7.7565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9727322E-04  (-0.1725514E-03)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2341817 magnetization       0.0258586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.15472662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87313031
  PAW double counting   =     84651.31267595   -92084.94802972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.76168717
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54520893 eV

  energy without entropy =    -1007.54520893  energy(sigma->0) =    -1007.54520893


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




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


    POTLOK:  cpu time      0.4665: real time      0.4679
    SETDIJ:  cpu time      1.8665: real time      1.8713
    TRIAL :  cpu time      1.8999: real time      1.9053
    CORREC:  cpu time      3.2944: real time      3.3031
    CHARGE:  cpu time      0.1685: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      7.6968: real time      7.7179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771161E-03  (-0.3478179E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2346716 magnetization       0.0258389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.08568449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87261434
  PAW double counting   =     84650.96216186   -92084.52486763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.90303845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54538605 eV

  energy without entropy =    -1007.54538605  energy(sigma->0) =    -1007.54538605


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




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


    POTLOK:  cpu time      0.4926: real time      0.4940
    SETDIJ:  cpu time      1.8651: real time      1.8698
    TRIAL :  cpu time      1.8707: real time      1.8761
    CORREC:  cpu time      3.3040: real time      3.3131
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6949: real time      7.7163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3307892E-04  (-0.8255909E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2359722 magnetization       0.0257157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.17123426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87641895
  PAW double counting   =     84650.97089178   -92084.57130533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.78361859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54541912 eV

  energy without entropy =    -1007.54541912  energy(sigma->0) =    -1007.54541912


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




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


    POTLOK:  cpu time      0.5306: real time      0.5318
    SETDIJ:  cpu time      1.8555: real time      1.8603
    TRIAL :  cpu time      1.8584: real time      1.8637
    CORREC:  cpu time      3.2498: real time      3.2584
    CHARGE:  cpu time      0.1515: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6465: real time      7.6677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012838E-03  (-0.9196053E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2351853 magnetization       0.0256876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.33487802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88371814
  PAW double counting   =     84650.85996132   -92084.52405389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.56369628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54552041 eV

  energy without entropy =    -1007.54552041  energy(sigma->0) =    -1007.54552041


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




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


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.8713: real time      1.8762
    TRIAL :  cpu time      1.8755: real time      1.8809
    CORREC:  cpu time      3.2468: real time      3.2556
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6111: real time      7.6318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8900580E-04  (-0.4077838E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2359538 magnetization       0.0257417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.13375350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87621800
  PAW double counting   =     84650.35533988   -92083.88702075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.88982137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54560941 eV

  energy without entropy =    -1007.54560941  energy(sigma->0) =    -1007.54560941


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




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


    POTLOK:  cpu time      0.4652: real time      0.4665
    SETDIJ:  cpu time      1.8572: real time      1.8618
    TRIAL :  cpu time      1.8539: real time      1.8592
    CORREC:  cpu time      3.3583: real time      3.3675
    CHARGE:  cpu time      0.1823: real time      0.1827
    --------------------------------------------
      LOOP:  cpu time      7.7182: real time      7.7392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150493E-04  (-0.9023880E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2361118 magnetization       0.0257681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.27709129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88161554
  PAW double counting   =     84650.36186188   -92083.94641865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.69904673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54565092 eV

  energy without entropy =    -1007.54565092  energy(sigma->0) =    -1007.54565092


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




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


    POTLOK:  cpu time      0.5025: real time      0.5037
    SETDIJ:  cpu time      1.8440: real time      1.8488
    TRIAL :  cpu time      1.9903: real time      1.9959
    CORREC:  cpu time      3.2020: real time      3.2105
    EDDIAG:  cpu time      0.4991: real time      0.5007
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      8.1899: real time      8.2121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806564E-05  (-0.8570442E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2357321 magnetization       0.0257985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86067712
  Ewald energy   TEWEN  =     -2611.00409039
  -Hartree energ DENC   =    -66952.33144520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88353580
  PAW double counting   =     84650.41443968   -92084.02278587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.62283145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54565873 eV

  energy without entropy =    -1007.54565873  energy(sigma->0) =    -1007.54565873


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


  average scaling for gradient   0.6328


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0483       2 -53.6061       3 -53.6453       4 -54.8408       5 -54.7694
       6 -50.8942       7 -51.6888       8 -51.6329       9 -51.5964      10-104.3152
      11-105.2988      12-105.2867      13-104.6021      14-106.1751      15-105.7825
      16-105.3589      17-105.5796      18-105.4539      19-105.1860      20-105.6853
      21-105.1321      22-105.1555      23-106.1920      24 -85.2620      25 -85.3354
      26 -86.3309      27 -84.8736      28 -85.3764      29 -85.3895      30 -85.0760
      31 -84.9555      32 -86.1850      33 -85.3811      34 -84.8875      35 -85.4414
      36 -84.9431      37 -85.0274      38-124.9318      39-123.2178      40-125.3820
      41-125.2833      42-127.1306      43-125.4230      44-125.0627      45-124.9231
      46-124.7785      47-124.7224      48-127.1188      49-125.4712      50-125.3257
      51-125.3688      52-125.4498      53-124.8796      54-125.0877      55-125.5563
      56-125.3315      57-122.9468      58-126.1256      59-125.4359      60-127.0740
      61-125.2307      62-125.3075      63-123.6432      64-125.0634      65-125.2916
      66-123.6151      67-125.2472      68-124.9962      69-126.2252      70-125.3664
      71-126.6359      72-125.0917      73-123.4812      74-125.1577      75-123.0999
      76-125.1830      77-126.0652      78-126.6491      79-126.5034      80-125.0782
      81-123.3637      82-123.2103      83-125.4569      84-126.1795      85-123.5899
      86-125.0580      87-125.4350      88-125.4910      89-125.9889      90-126.0091
      91-125.2602      92-125.9739      93-123.1530      94-125.5504      95-126.8357
      96-125.4549      97-123.5419      98-124.8601      99-125.2315     100-126.1975
     101-124.9428     102-126.0895     103-126.6604     104-124.9029     105-125.9209
     106-123.6118     107-125.4526     108-123.5245     109-125.6818
 
 
 
 E-fermi :   0.4286     XC(G=0):  -6.5736     alpha+bet : -6.0629

 Fermi energy:         0.4285803860

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7921      1.00000
      2    -140.7362      1.00000
      3    -139.5924      1.00000
      4    -139.5495      1.00000
      5    -137.6235      1.00000
      6    -137.5652      1.00000
      7    -137.5307      1.00000
      8    -136.8250      1.00000
      9    -114.3880      1.00000
     10    -107.0157      1.00000
     11    -106.9995      1.00000
     12    -106.6084      1.00000
     13    -106.5106      1.00000
     14    -106.4025      1.00000
     15    -106.2774      1.00000
     16    -106.1813      1.00000
     17    -106.1235      1.00000
     18    -106.1103      1.00000
     19    -106.0098      1.00000
     20    -105.9805      1.00000
     21    -105.9535      1.00000
     22    -105.4242      1.00000
     23    -105.1365      1.00000
     24     -95.0265      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9777      1.00000
     28     -94.9620      1.00000
     29     -94.9401      1.00000
     30     -93.8233      1.00000
     31     -93.8166      1.00000
     32     -93.7893      1.00000
     33     -93.7808      1.00000
     34     -93.7774      1.00000
     35     -93.7461      1.00000
     36     -91.8936      1.00000
     37     -91.8184      1.00000
     38     -91.8160      1.00000
     39     -91.8114      1.00000
     40     -91.7990      1.00000
     41     -91.7666      1.00000
     42     -91.7581      1.00000
     43     -91.7227      1.00000
     44     -91.7169      1.00000
     45     -91.0507      1.00000
     46     -91.0369      1.00000
     47     -91.0322      1.00000
     48     -70.3382      1.00000
     49     -70.3167      1.00000
     50     -70.2210      1.00000
     51     -66.7657      1.00000
     52     -66.7457      1.00000
     53     -66.7397      1.00000
     54     -66.7301      1.00000
     55     -66.7207      1.00000
     56     -66.7191      1.00000
     57     -66.3535      1.00000
     58     -66.3416      1.00000
     59     -66.3153      1.00000
     60     -66.2822      1.00000
     61     -66.2447      1.00000
     62     -66.1883      1.00000
     63     -66.1746      1.00000
     64     -66.1358      1.00000
     65     -66.0825      1.00000
     66     -66.0336      1.00000
     67     -66.0122      1.00000
     68     -65.9723      1.00000
     69     -65.9442      1.00000
     70     -65.9256      1.00000
     71     -65.8757      1.00000
     72     -65.8637      1.00000
     73     -65.8626      1.00000
     74     -65.8598      1.00000
     75     -65.8495      1.00000
     76     -65.8170      1.00000
     77     -65.8032      1.00000
     78     -65.7718      1.00000
     79     -65.7457      1.00000
     80     -65.7317      1.00000
     81     -65.7252      1.00000
     82     -65.7191      1.00000
     83     -65.7022      1.00000
     84     -65.6957      1.00000
     85     -65.6676      1.00000
     86     -65.6237      1.00000
     87     -65.1928      1.00000
     88     -65.1576      1.00000
     89     -65.1071      1.00000
     90     -64.9075      1.00000
     91     -64.8713      1.00000
     92     -64.8159      1.00000
     93     -25.9199      1.00000
     94     -25.5156      1.00000
     95     -25.0352      1.00000
     96     -24.9086      1.00000
     97     -24.8399      1.00000
     98     -24.7607      1.00000
     99     -24.7178      1.00000
    100     -24.7110      1.00000
    101     -24.4661      1.00000
    102     -24.4330      1.00000
    103     -24.3343      1.00000
    104     -24.2794      1.00000
    105     -24.2378      1.00000
    106     -24.1181      1.00000
    107     -24.0554      1.00000
    108     -23.5447      1.00000
    109     -23.4689      1.00000
    110     -23.1291      1.00000
    111     -22.9876      1.00000
    112     -22.9655      1.00000
    113     -22.9248      1.00000
    114     -22.9084      1.00000
    115     -22.8541      1.00000
    116     -22.8221      1.00000
    117     -22.7753      1.00000
    118     -22.7372      1.00000
    119     -22.4159      1.00000
    120     -22.3804      1.00000
    121     -22.2729      1.00000
    122     -22.2567      1.00000
    123     -22.2246      1.00000
    124     -22.1982      1.00000
    125     -22.1641      1.00000
    126     -22.1364      1.00000
    127     -22.1323      1.00000
    128     -22.1192      1.00000
    129     -22.0949      1.00000
    130     -22.0697      1.00000
    131     -22.0061      1.00000
    132     -21.9739      1.00000
    133     -21.9533      1.00000
    134     -21.9411      1.00000
    135     -21.8912      1.00000
    136     -21.8840      1.00000
    137     -21.8676      1.00000
    138     -21.7879      1.00000
    139     -21.7585      1.00000
    140     -21.7435      1.00000
    141     -21.7374      1.00000
    142     -21.6888      1.00000
    143     -21.6810      1.00000
    144     -21.6726      1.00000
    145     -21.6443      1.00000
    146     -21.6209      1.00000
    147     -21.6029      1.00000
    148     -21.5457      1.00000
    149     -21.5134      1.00000
    150     -21.4536      1.00000
    151     -21.3341      1.00000
    152     -20.4786      1.00000
    153     -20.4205      1.00000
    154     -20.3796      1.00000
    155     -20.2554      1.00000
    156     -19.8116      1.00000
    157     -19.7837      1.00000
    158     -19.7669      1.00000
    159     -19.7330      1.00000
    160     -19.5635      1.00000
    161     -19.5167      1.00000
    162     -19.3276      1.00000
    163     -19.2663      1.00000
    164     -19.1386      1.00000
    165     -14.4303      1.00000
    166     -13.5822      1.00000
    167     -13.1806      1.00000
    168     -13.1253      1.00000
    169     -12.9794      1.00000
    170     -12.5845      1.00000
    171     -12.3927      1.00000
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    175     -11.8720      1.00000
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    520       9.8810      0.00000
 Fermi energy:         0.4285803860

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7921      1.00000
      2    -140.7297      1.00000
      3    -139.5924      1.00000
      4    -139.5496      1.00000
      5    -137.6235      1.00000
      6    -137.5652      1.00000
      7    -137.5307      1.00000
      8    -136.8250      1.00000
      9    -114.3768      1.00000
     10    -107.0157      1.00000
     11    -106.9995      1.00000
     12    -106.6080      1.00000
     13    -106.5106      1.00000
     14    -106.4025      1.00000
     15    -106.2774      1.00000
     16    -106.1813      1.00000
     17    -106.1235      1.00000
     18    -106.1102      1.00000
     19    -106.0097      1.00000
     20    -105.9805      1.00000
     21    -105.9535      1.00000
     22    -105.4241      1.00000
     23    -105.1365      1.00000
     24     -95.0265      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9658      1.00000
     28     -94.9537      1.00000
     29     -94.9349      1.00000
     30     -93.8233      1.00000
     31     -93.8166      1.00000
     32     -93.7893      1.00000
     33     -93.7808      1.00000
     34     -93.7774      1.00000
     35     -93.7460      1.00000
     36     -91.8936      1.00000
     37     -91.8184      1.00000
     38     -91.8160      1.00000
     39     -91.8115      1.00000
     40     -91.7990      1.00000
     41     -91.7666      1.00000
     42     -91.7581      1.00000
     43     -91.7227      1.00000
     44     -91.7168      1.00000
     45     -91.0507      1.00000
     46     -91.0369      1.00000
     47     -91.0322      1.00000
     48     -70.3094      1.00000
     49     -70.2870      1.00000
     50     -70.2095      1.00000
     51     -66.7657      1.00000
     52     -66.7457      1.00000
     53     -66.7397      1.00000
     54     -66.7300      1.00000
     55     -66.7206      1.00000
     56     -66.7191      1.00000
     57     -66.3528      1.00000
     58     -66.3413      1.00000
     59     -66.3149      1.00000
     60     -66.2824      1.00000
     61     -66.2448      1.00000
     62     -66.1884      1.00000
     63     -66.1746      1.00000
     64     -66.1358      1.00000
     65     -66.0825      1.00000
     66     -66.0337      1.00000
     67     -66.0123      1.00000
     68     -65.9723      1.00000
     69     -65.9443      1.00000
     70     -65.9257      1.00000
     71     -65.8757      1.00000
     72     -65.8636      1.00000
     73     -65.8626      1.00000
     74     -65.8599      1.00000
     75     -65.8495      1.00000
     76     -65.8170      1.00000
     77     -65.8032      1.00000
     78     -65.7718      1.00000
     79     -65.7457      1.00000
     80     -65.7317      1.00000
     81     -65.7252      1.00000
     82     -65.7191      1.00000
     83     -65.7022      1.00000
     84     -65.6957      1.00000
     85     -65.6676      1.00000
     86     -65.6237      1.00000
     87     -65.1928      1.00000
     88     -65.1575      1.00000
     89     -65.1070      1.00000
     90     -64.9075      1.00000
     91     -64.8713      1.00000
     92     -64.8159      1.00000
     93     -25.9058      1.00000
     94     -25.5103      1.00000
     95     -25.0272      1.00000
     96     -24.8871      1.00000
     97     -24.8372      1.00000
     98     -24.7579      1.00000
     99     -24.7170      1.00000
    100     -24.6914      1.00000
    101     -24.4659      1.00000
    102     -24.4325      1.00000
    103     -24.3307      1.00000
    104     -24.2792      1.00000
    105     -24.2376      1.00000
    106     -24.1179      1.00000
    107     -24.0382      1.00000
    108     -23.5267      1.00000
    109     -23.4623      1.00000
    110     -23.1146      1.00000
    111     -22.9857      1.00000
    112     -22.9634      1.00000
    113     -22.9140      1.00000
    114     -22.9036      1.00000
    115     -22.8328      1.00000
    116     -22.8114      1.00000
    117     -22.7747      1.00000
    118     -22.7034      1.00000
    119     -22.4147      1.00000
    120     -22.3801      1.00000
    121     -22.2721      1.00000
    122     -22.2502      1.00000
    123     -22.2203      1.00000
    124     -22.1950      1.00000
    125     -22.1618      1.00000
    126     -22.1312      1.00000
    127     -22.1290      1.00000
    128     -22.1175      1.00000
    129     -22.0902      1.00000
    130     -22.0681      1.00000
    131     -22.0010      1.00000
    132     -21.9703      1.00000
    133     -21.9483      1.00000
    134     -21.9390      1.00000
    135     -21.8880      1.00000
    136     -21.8798      1.00000
    137     -21.8654      1.00000
    138     -21.7867      1.00000
    139     -21.7568      1.00000
    140     -21.7430      1.00000
    141     -21.7369      1.00000
    142     -21.6886      1.00000
    143     -21.6805      1.00000
    144     -21.6722      1.00000
    145     -21.6438      1.00000
    146     -21.6208      1.00000
    147     -21.6028      1.00000
    148     -21.5456      1.00000
    149     -21.5134      1.00000
    150     -21.4535      1.00000
    151     -21.2884      1.00000
    152     -20.4785      1.00000
    153     -20.4201      1.00000
    154     -20.3796      1.00000
    155     -20.2236      1.00000
    156     -19.8113      1.00000
    157     -19.7835      1.00000
    158     -19.7651      1.00000
    159     -19.7299      1.00000
    160     -19.5625      1.00000
    161     -19.5166      1.00000
    162     -19.3276      1.00000
    163     -19.2662      1.00000
    164     -19.1386      1.00000
    165     -14.4195      1.00000
    166     -13.5672      1.00000
    167     -13.1730      1.00000
    168     -13.1237      1.00000
    169     -12.9775      1.00000
    170     -12.5773      1.00000
    171     -12.3881      1.00000
    172     -12.3092      1.00000
    173     -12.0352      1.00000
    174     -11.9073      1.00000
    175     -11.8711      1.00000
    176     -11.6683      1.00000
    177     -11.6197      1.00000
    178     -11.5465      1.00000
    179     -11.4129      1.00000
    180     -10.9739      1.00000
    181     -10.8885      1.00000
    182     -10.6247      1.00000
    183     -10.4047      1.00000
    184     -10.3862      1.00000
    185     -10.2906      1.00000
    186     -10.1982      1.00000
    187     -10.1204      1.00000
    188      -9.9427      1.00000
    189      -9.8733      1.00000
    190      -9.8499      1.00000
    191      -9.7364      1.00000
    192      -9.6856      1.00000
    193      -9.6319      1.00000
    194      -9.5678      1.00000
    195      -9.5253      1.00000
    196      -9.4968      1.00000
    197      -9.4363      1.00000
    198      -9.4254      1.00000
    199      -9.3410      1.00000
    200      -9.2812      1.00000
    201      -9.2744      1.00000
    202      -9.1675      1.00000
    203      -9.0815      1.00000
    204      -9.0409      1.00000
    205      -8.9698      1.00000
    206      -8.8835      1.00000
    207      -8.8471      1.00000
    208      -8.8316      1.00000
    209      -8.7717      1.00000
    210      -8.7080      1.00000
    211      -8.6876      1.00000
    212      -8.6482      1.00000
    213      -8.5734      1.00000
    214      -8.5384      1.00000
    215      -8.4866      1.00000
    216      -8.4710      1.00000
    217      -8.4214      1.00000
    218      -8.3655      1.00000
    219      -8.3259      1.00000
    220      -8.3221      1.00000
    221      -8.2518      1.00000
    222      -8.1983      1.00000
    223      -8.1458      1.00000
    224      -8.0668      1.00000
    225      -7.8715      1.00000
    226      -7.7263      1.00000
    227      -7.6326      1.00000
    228      -7.4855      1.00000
    229      -7.4157      1.00000
    230      -7.3224      1.00000
    231      -7.3017      1.00000
    232      -7.1159      1.00000
    233      -6.9839      1.00000
    234      -6.9630      1.00000
    235      -6.9233      1.00000
    236      -6.8757      1.00000
    237      -6.8554      1.00000
    238      -6.7642      1.00000
    239      -6.6826      1.00000
    240      -6.6617      1.00000
    241      -6.6299      1.00000
    242      -6.5990      1.00000
    243      -6.5518      1.00000
    244      -6.5476      1.00000
    245      -6.5071      1.00000
    246      -6.5029      1.00000
    247      -6.4561      1.00000
    248      -6.4337      1.00000
    249      -6.3903      1.00000
    250      -6.3572      1.00000
    251      -6.3465      1.00000
    252      -6.3228      1.00000
    253      -6.2947      1.00000
    254      -6.2359      1.00000
    255      -6.2305      1.00000
    256      -6.1618      1.00000
    257      -6.1128      1.00000
    258      -6.0823      1.00000
    259      -6.0603      1.00000
    260      -6.0220      1.00000
    261      -6.0114      1.00000
    262      -5.9814      1.00000
    263      -5.9579      1.00000
    264      -5.9403      1.00000
    265      -5.9282      1.00000
    266      -5.8996      1.00000
    267      -5.8532      1.00000
    268      -5.8428      1.00000
    269      -5.8108      1.00000
    270      -5.8058      1.00000
    271      -5.7589      1.00000
    272      -5.7380      1.00000
    273      -5.7318      1.00000
    274      -5.6637      1.00000
    275      -5.6494      1.00000
    276      -5.6237      1.00000
    277      -5.6087      1.00000
    278      -5.6003      1.00000
    279      -5.5766      1.00000
    280      -5.5612      1.00000
    281      -5.5437      1.00000
    282      -5.5219      1.00000
    283      -5.4797      1.00000
    284      -5.4449      1.00000
    285      -5.4100      1.00000
    286      -5.3677      1.00000
    287      -5.3604      1.00000
    288      -5.3283      1.00000
    289      -5.3258      1.00000
    290      -5.2678      1.00000
    291      -5.2472      1.00000
    292      -5.2120      1.00000
    293      -5.1915      1.00000
    294      -5.1749      1.00000
    295      -5.1332      1.00000
    296      -5.1253      1.00000
    297      -5.1097      1.00000
    298      -5.0885      1.00000
    299      -5.0699      1.00000
    300      -5.0656      1.00000
    301      -5.0378      1.00000
    302      -5.0033      1.00000
    303      -4.9884      1.00000
    304      -4.9774      1.00000
    305      -4.9286      1.00000
    306      -4.9115      1.00000
    307      -4.8777      1.00000
    308      -4.8557      1.00000
    309      -4.8205      1.00000
    310      -4.7754      1.00000
    311      -4.7589      1.00000
    312      -4.6061      1.00000
    313      -4.5528      1.00000
    314      -4.5341      1.00000
    315      -4.4796      1.00000
    316      -4.4365      1.00000
    317      -4.4059      1.00000
    318      -4.3880      1.00000
    319      -4.3637      1.00000
    320      -4.3242      1.00000
    321      -4.2419      1.00000
    322      -4.2259      1.00000
    323      -4.1984      1.00000
    324      -4.1599      1.00000
    325      -4.1153      1.00000
    326      -4.0699      1.00000
    327      -4.0687      1.00000
    328      -4.0498      1.00000
    329      -4.0407      1.00000
    330      -4.0088      1.00000
    331      -3.9907      1.00000
    332      -3.9689      1.00000
    333      -3.9244      1.00000
    334      -3.8915      1.00000
    335      -3.8753      1.00000
    336      -3.8594      1.00000
    337      -3.8413      1.00000
    338      -3.8325      1.00000
    339      -3.8004      1.00000
    340      -3.7706      1.00000
    341      -3.7282      1.00000
    342      -3.7093      1.00000
    343      -3.6795      1.00000
    344      -3.6509      1.00000
    345      -3.6335      1.00000
    346      -3.5881      1.00000
    347      -3.5743      1.00000
    348      -3.5522      1.00000
    349      -3.5376      1.00000
    350      -3.5063      1.00000
    351      -3.4911      1.00000
    352      -3.4792      1.00000
    353      -3.4535      1.00000
    354      -3.4328      1.00000
    355      -3.4153      1.00000
    356      -3.3993      1.00000
    357      -3.3685      1.00000
    358      -3.3401      1.00000
    359      -3.3251      1.00000
    360      -3.2986      1.00000
    361      -3.2766      1.00000
    362      -3.2437      1.00000
    363      -3.2102      1.00000
    364      -3.1710      1.00000
    365      -3.1422      1.00000
    366      -3.1195      1.00000
    367      -2.8602      1.00000
    368      -2.8399      1.00000
    369      -2.8194      1.00000
    370      -2.7389      1.00000
    371      -2.7266      1.00000
    372      -2.6555      1.00000
    373      -2.4947      1.00000
    374      -2.4501      1.00000
    375      -2.3146      1.00000
    376      -2.1984      1.00000
    377      -2.1855      1.00000
    378      -1.9648      1.00000
    379      -1.8864      1.00000
    380      -1.8418      1.00000
    381      -0.8459      1.00000
    382      -0.8379      1.00000
    383      -0.7902      1.00000
    384      -0.6312      1.00000
    385      -0.4651      1.00000
    386       1.6338      0.00000
    387       3.5458      0.00000
    388       4.1033      0.00000
    389       4.2905      0.00000
    390       4.4432      0.00000
    391       4.6820      0.00000
    392       4.7559      0.00000
    393       4.8622      0.00000
    394       4.9886      0.00000
    395       5.3014      0.00000
    396       5.3566      0.00000
    397       5.4039      0.00000
    398       5.4493      0.00000
    399       5.5174      0.00000
    400       5.5621      0.00000
    401       5.5814      0.00000
    402       5.6518      0.00000
    403       5.6806      0.00000
    404       5.7561      0.00000
    405       5.8251      0.00000
    406       5.8624      0.00000
    407       5.9112      0.00000
    408       5.9582      0.00000
    409       6.0060      0.00000
    410       6.0217      0.00000
    411       6.0747      0.00000
    412       6.2100      0.00000
    413       6.2936      0.00000
    414       6.3421      0.00000
    415       6.3912      0.00000
    416       6.4373      0.00000
    417       6.5157      0.00000
    418       6.5334      0.00000
    419       6.5559      0.00000
    420       6.5788      0.00000
    421       6.6866      0.00000
    422       6.7012      0.00000
    423       6.7404      0.00000
    424       6.8100      0.00000
    425       6.8772      0.00000
    426       6.8931      0.00000
    427       6.9265      0.00000
    428       6.9541      0.00000
    429       6.9889      0.00000
    430       6.9998      0.00000
    431       7.0326      0.00000
    432       7.0636      0.00000
    433       7.1140      0.00000
    434       7.1268      0.00000
    435       7.1580      0.00000
    436       7.1876      0.00000
    437       7.2044      0.00000
    438       7.2125      0.00000
    439       7.2478      0.00000
    440       7.2844      0.00000
    441       7.3220      0.00000
    442       7.3477      0.00000
    443       7.3594      0.00000
    444       7.3747      0.00000
    445       7.4163      0.00000
    446       7.4392      0.00000
    447       7.4578      0.00000
    448       7.4900      0.00000
    449       7.5424      0.00000
    450       7.5466      0.00000
    451       7.5774      0.00000
    452       7.6056      0.00000
    453       7.6394      0.00000
    454       7.6512      0.00000
    455       7.6993      0.00000
    456       7.7181      0.00000
    457       7.7729      0.00000
    458       7.7973      0.00000
    459       7.8149      0.00000
    460       7.8351      0.00000
    461       7.8412      0.00000
    462       7.8747      0.00000
    463       7.8842      0.00000
    464       7.9048      0.00000
    465       7.9404      0.00000
    466       7.9533      0.00000
    467       8.0067      0.00000
    468       8.0197      0.00000
    469       8.0882      0.00000
    470       8.1042      0.00000
    471       8.1242      0.00000
    472       8.1277      0.00000
    473       8.1480      0.00000
    474       8.1742      0.00000
    475       8.1989      0.00000
    476       8.2203      0.00000
    477       8.2473      0.00000
    478       8.2613      0.00000
    479       8.2914      0.00000
    480       8.3143      0.00000
    481       8.3866      0.00000
    482       8.4109      0.00000
    483       8.4189      0.00000
    484       8.4681      0.00000
    485       8.5343      0.00000
    486       8.5549      0.00000
    487       8.5604      0.00000
    488       8.5964      0.00000
    489       8.6238      0.00000
    490       8.6850      0.00000
    491       8.7137      0.00000
    492       8.7207      0.00000
    493       8.7526      0.00000
    494       8.8113      0.00000
    495       8.8317      0.00000
    496       8.8576      0.00000
    497       8.8918      0.00000
    498       8.9293      0.00000
    499       8.9630      0.00000
    500       8.9811      0.00000
    501       9.0428      0.00000
    502       9.0729      0.00000
    503       9.1114      0.00000
    504       9.1676      0.00000
    505       9.1760      0.00000
    506       9.2062      0.00000
    507       9.2627      0.00000
    508       9.2883      0.00000
    509       9.3233      0.00000
    510       9.3454      0.00000
    511       9.4044      0.00000
    512       9.4610      0.00000
    513       9.4862      0.00000
    514       9.5171      0.00000
    515       9.5747      0.00000
    516       9.6369      0.00000
    517       9.6912      0.00000
    518       9.7620      0.00000
    519       9.7968      0.00000
    520       9.8198      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.942  16.139 -16.355  -0.016  -0.039   0.047  -0.013  -0.033
 16.139   3.727  -6.568  -0.001   0.000  -0.002  -0.002  -0.002
-16.355  -6.568  15.454  -0.000  -0.002   0.004  -0.002  -0.006
 -0.016  -0.001  -0.000 -73.574   0.013  -0.034 -64.144   0.013
 -0.039   0.000  -0.002   0.013 -73.487  -0.003   0.013 -64.067
  0.047  -0.002   0.004  -0.034  -0.003 -73.514  -0.031  -0.007
 -0.013  -0.002  -0.002 -64.144   0.013  -0.031 -55.975   0.012
 -0.033  -0.002  -0.006   0.013 -64.067  -0.007   0.012 -55.909
  0.040   0.001   0.008  -0.031  -0.007 -64.087  -0.028  -0.010
  0.007   0.010  -0.024   8.409  -0.009   0.003   4.872  -0.013
  0.005   0.017  -0.042  -0.009   8.432   0.037  -0.013   4.886
 -0.000  -0.018   0.046   0.003   0.037   8.400   0.010   0.045
 -0.040  -0.004  -0.010   0.029  -0.001  -0.009   0.026   0.001
  0.017   0.005   0.008  -0.023  -0.006  -0.001  -0.021  -0.006
  0.035  -0.006   0.010   0.006  -0.027  -0.018   0.005  -0.025
 -0.010  -0.020  -0.002  -0.001   0.028  -0.023   0.001   0.027
  0.036   0.004   0.006   0.007  -0.000   0.030   0.005  -0.001
  0.008  -0.002   0.062  -0.017   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.012  -0.002   0.007   0.008  -0.002
 -0.032   0.006  -0.001  -0.003   0.016   0.013  -0.001   0.012
 -0.042   0.005   0.107   0.007  -0.008   0.001   0.005  -0.006
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.002  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.009  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.004  -0.002  -0.003   0.007
  0.078   0.042  -0.029  -0.009  -0.014   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.003   0.008  -0.008   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.012   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.025  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.910  16.125 -16.374  -0.025  -0.052   0.058  -0.023  -0.046
 16.125   3.746  -6.502   0.003   0.006  -0.007   0.003   0.006
-16.374  -6.502  15.825  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.535  -0.001  -0.012 -64.116   0.004
 -0.052   0.006  -0.036  -0.001 -73.488   0.009   0.004 -64.071
  0.058  -0.007   0.040  -0.012   0.009 -73.514  -0.016  -0.000
 -0.023   0.003  -0.012 -64.116   0.004  -0.016 -55.954   0.006
 -0.046   0.006  -0.020   0.004 -64.071  -0.000   0.006 -55.911
  0.052  -0.007   0.021  -0.016  -0.000 -64.090  -0.017  -0.006
 -0.018   0.003   0.024   8.418  -0.043   0.045   4.890  -0.048
 -0.033   0.005   0.030  -0.043   8.378   0.083  -0.048   4.842
  0.039  -0.005  -0.043   0.045   0.083   8.348   0.052   0.092
 -0.017  -0.024   0.027   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.025  -0.014   0.008  -0.020  -0.011
  0.022   0.003  -0.007   0.005  -0.028  -0.014   0.004  -0.023
  0.002  -0.042   0.040   0.008   0.038  -0.037   0.007   0.031
  0.014   0.019  -0.019   0.003  -0.006   0.033   0.001  -0.006
 -0.028   0.011   0.065  -0.024  -0.005   0.013  -0.022  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.019   0.011
 -0.013  -0.000  -0.003  -0.003   0.024   0.011  -0.004   0.023
 -0.073   0.020   0.114  -0.005  -0.029   0.026  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.024  -0.006   0.002
  0.070   0.037  -0.020   0.038   0.004  -0.021   0.035   0.004
 -0.068  -0.031   0.017  -0.032  -0.024   0.004  -0.029  -0.023
  0.000  -0.006   0.005   0.007  -0.037  -0.018   0.006  -0.033
  0.135   0.061  -0.034   0.004   0.042  -0.035   0.004   0.039
 -0.056  -0.030   0.017   0.017  -0.001   0.036   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.001   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.005   0.003  -0.002   0.032   0.047  -0.041   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.026   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.003  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.001   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.003   1.094   0.000  -0.026  -0.047   0.035   0.028   0.050  -0.038  -0.002  -0.003   0.003   0.158  -0.131  -0.025   0.267
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.024   0.022
 -0.001  -0.047   0.002   0.254   2.533  -0.528  -0.272  -0.585   0.565   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.074
  0.002   0.035  -0.002  -0.329  -0.528   2.804   0.352   0.565  -0.878  -0.009  -0.014   0.024  -0.064   0.035  -0.023  -0.102
  0.000   0.028  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.026  -0.025
  0.001   0.050  -0.002  -0.272  -0.585   0.565   0.291   0.645  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.081
 -0.002  -0.038   0.002   0.352   0.565  -0.878  -0.377  -0.603   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.000  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.000   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.158  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.035   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.033
 -0.000  -0.025  -0.000   0.024  -0.034  -0.023  -0.026   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.022   0.074  -0.102  -0.025  -0.081   0.111   0.001   0.002  -0.003  -0.036   0.033   0.011   1.937
 -0.001  -0.133   0.000  -0.008  -0.022   0.065   0.010   0.024  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.003  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.019  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.001   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.002
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.534  -0.001  -0.208  -0.328   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.208   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.328   0.000   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.089
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.023
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.058   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.370   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.009  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.058  -0.037  -0.002  -0.002   0.001  -0.009   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.089  -0.094  -0.023  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.053  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  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   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0052: real time      0.0053
    FORNL :  cpu time      0.2674: real time      0.2680
    STRESS:  cpu time      2.8658: real time      2.8735
    FORCOR:  cpu time      0.5132: real time      0.5147
    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   986.86068   986.86068   986.86068
  Ewald     519.61914   939.42265 -4070.38859 -1017.57010 -1047.61689 -1565.19215
  Hartree 23509.31699 23987.51341 19455.48617  -937.92227  -904.98561 -1448.42536
  E(xc)   -4580.46891 -4580.22199 -4579.61043    -0.13274    -0.02106    -0.35263
  Local  -39405.28902-40312.58239-30767.15409  1952.92763  1955.67852  3011.32153
  n-local   437.46979   427.54643   421.39882    -0.76298    -2.05852     3.70917
  augment  3756.77783  3759.03547  3760.16112     0.30709    -1.20140     0.76444
  Kinetic 14775.75364 14792.56790 14793.36304     3.17540     0.18387    -1.86888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04014     0.14215     0.11673     0.02203    -0.02110    -0.04387
  in kB       0.02773     0.09819     0.08063     0.01521    -0.01458    -0.03030
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.51
      direct lattice vectors                 reciprocal lattice vectors
    13.517191600  0.043782922  0.116290543     0.073845847  0.041886390 -0.000192392
    -6.720502340 11.847488553 -0.169754953    -0.000280359  0.084259428  0.000864535
     0.121596166 -0.147958124 14.459744801    -0.000597187  0.000652326  0.069169211

  length of vectors
    13.517762729 13.621929139 14.461012998     0.084898268  0.084264329  0.069174864


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.143E+03   0.219E+01 -.224E+01 -.241E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.761E+01 0.287E+00 -.195E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.763E+01 -.639E+00 0.270E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.808E+00 -.149E+01 -.115E+01
   0.258E+03 0.154E+03 -.297E+03   -.259E+03 -.156E+03 0.295E+03   0.818E+00 0.248E+01 0.123E+01
   -.448E+02 -.254E+03 -.242E+03   0.438E+02 0.254E+03 0.243E+03   0.102E+01 -.954E+00 -.785E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.664E+01 -.977E+00 0.593E+00
   -.848E+02 0.534E+03 0.390E+03   0.853E+02 -.539E+03 -.390E+03   -.455E+00 0.493E+01 0.596E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.700E+01 0.204E+01 -.332E+00
   -.203E+03 -.945E+02 0.160E+03   0.207E+03 0.964E+02 -.166E+03   -.356E+01 -.188E+01 0.582E+01
   -.669E+02 0.266E+03 0.287E+03   0.645E+02 -.267E+03 -.279E+03   0.239E+01 0.893E+00 -.743E+01
   0.917E+02 -.259E+03 -.232E+03   -.885E+02 0.260E+03 0.225E+03   -.312E+01 -.146E+01 0.696E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.258E+01 -.434E+01
   0.571E+00 0.243E+03 0.189E+03   -.306E+01 -.241E+03 -.187E+03   0.249E+01 -.199E+01 -.156E+01
   -.474E+03 -.222E+03 0.294E+03   0.472E+03 0.220E+03 -.292E+03   0.242E+01 0.152E+01 -.241E+01
   0.172E+03 0.511E+03 0.225E+03   -.165E+03 -.511E+03 -.227E+03   -.664E+01 0.420E+00 0.257E+01
   -.205E+03 0.436E+02 -.994E+02   0.208E+03 -.497E+02 0.106E+03   -.293E+01 0.608E+01 -.698E+01
   -.399E+03 0.271E+03 -.340E+03   0.398E+03 -.273E+03 0.331E+03   0.114E+01 0.214E+01 0.863E+01
   0.308E+03 -.907E+02 0.194E+03   -.307E+03 0.929E+02 -.184E+03   -.671E+00 -.214E+01 -.102E+02
   0.291E+03 -.190E+03 0.167E+03   -.294E+03 0.197E+03 -.174E+03   0.342E+01 -.622E+01 0.697E+01
   -.429E+02 -.323E+03 -.132E+03   0.345E+02 0.323E+03 0.136E+03   0.846E+01 -.330E+00 -.428E+01
   0.236E+03 0.200E+03 -.187E+03   -.229E+03 -.195E+03 0.185E+03   -.698E+01 -.510E+01 0.222E+01
   -.111E+03 -.382E+03 -.290E+03   0.113E+03 0.381E+03 0.290E+03   -.272E+01 0.698E+00 0.132E+00
   0.126E+03 0.370E+02 -.510E+02   -.125E+03 -.332E+02 0.503E+02   -.105E+01 -.398E+01 0.735E+00
   0.141E+03 0.126E+03 -.156E+03   -.139E+03 -.131E+03 0.154E+03   -.205E+01 0.468E+01 0.137E+01
   -.426E+02 -.194E+03 -.110E+03   0.460E+02 0.195E+03 0.106E+03   -.357E+01 -.430E+00 0.358E+01
   0.102E+03 -.718E+02 0.929E+02   -.102E+03 0.723E+02 -.912E+02   -.117E+00 -.436E+00 -.184E+01
   0.186E+03 -.809E+02 0.992E+02   -.186E+03 0.803E+02 -.104E+03   0.159E+00 0.680E+00 0.529E+01
   -.890E+02 0.730E+02 -.636E+02   0.890E+02 -.722E+02 0.697E+02   -.554E-01 -.915E+00 -.646E+01
   -.191E+03 0.636E+02 -.156E+03   0.191E+03 -.637E+02 0.154E+03   0.279E+00 0.110E+00 0.132E+01
   -.490E+02 0.806E+02 -.123E+03   0.517E+02 -.771E+02 0.121E+03   -.284E+01 -.364E+01 0.268E+01
   0.788E+02 0.129E+03 0.526E+02   -.816E+02 -.131E+03 -.496E+02   0.285E+01 0.186E+01 -.310E+01
   -.984E+02 -.450E+02 0.811E+02   0.955E+02 0.494E+02 -.791E+02   0.297E+01 -.464E+01 -.213E+01
   -.907E+01 0.144E+03 0.116E+03   0.823E+01 -.141E+03 -.120E+03   0.873E+00 -.304E+01 0.343E+01
   -.166E+03 -.111E+03 0.899E+02   0.164E+03 0.108E+03 -.887E+02   0.130E+01 0.334E+01 -.126E+01
   0.567E+02 -.695E+02 0.140E+03   -.596E+02 0.660E+02 -.138E+03   0.300E+01 0.363E+01 -.213E+01
   -.496E+01 -.146E+03 -.923E+02   0.629E+01 0.143E+03 0.950E+02   -.140E+01 0.315E+01 -.282E+01
   -.200E+03 0.404E+02 -.199E+03   0.215E+03 -.746E+02 0.205E+03   -.154E+02 0.343E+02 -.609E+01
   -.196E+03 0.227E+03 -.965E+02   0.214E+03 -.242E+03 0.928E+02   -.180E+02 0.157E+02 0.368E+01
   0.821E+02 -.150E+03 -.233E+03   -.608E+02 0.163E+03 0.253E+03   -.214E+02 -.137E+02 -.200E+02
   -.103E+03 -.151E+03 0.251E+03   0.132E+03 0.149E+03 -.264E+03   -.293E+02 0.241E+01 0.134E+02
   0.240E+03 0.604E+02 0.277E+03   -.248E+03 -.487E+02 -.302E+03   0.755E+01 -.117E+02 0.255E+02
   0.245E+02 -.929E+01 -.382E+03   0.787E+00 0.196E+02 0.399E+03   -.254E+02 -.104E+02 -.170E+02
   -.145E+03 -.120E+03 0.286E+03   0.173E+03 0.107E+03 -.296E+03   -.283E+02 0.121E+02 0.105E+02
   0.349E+02 -.608E+02 -.136E+03   -.436E+02 0.655E+02 0.139E+03   0.868E+01 -.481E+01 -.321E+01
   0.187E+03 -.302E+02 0.239E+03   -.202E+03 0.644E+02 -.247E+03   0.150E+02 -.343E+02 0.775E+01
   -.963E+02 -.728E+02 0.318E+03   0.882E+02 0.823E+02 -.322E+03   0.811E+01 -.956E+01 0.346E+01
   -.138E+03 -.125E+03 -.380E+03   0.140E+03 0.113E+03 0.407E+03   -.120E+01 0.116E+02 -.275E+02
   0.728E+02 -.506E+02 0.327E+03   -.531E+02 0.344E+02 -.347E+03   -.198E+02 0.163E+02 0.197E+02
   0.637E+02 0.109E+03 -.261E+03   -.841E+02 -.922E+02 0.283E+03   0.205E+02 -.164E+02 -.228E+02
   -.175E+02 0.135E+03 0.269E+03   -.896E+01 -.145E+03 -.288E+03   0.266E+02 0.103E+02 0.188E+02
   -.829E+01 0.778E+02 -.372E+03   -.206E+02 -.738E+02 0.386E+03   0.290E+02 -.405E+01 -.138E+02
   -.334E+02 0.410E+02 0.150E+03   0.420E+02 -.454E+02 -.152E+03   -.870E+01 0.443E+01 0.211E+01
   0.162E+03 0.126E+03 -.291E+03   -.190E+03 -.114E+03 0.304E+03   0.278E+02 -.126E+02 -.136E+02
   -.818E+02 0.349E+02 0.306E+03   0.600E+02 -.488E+02 -.325E+03   0.219E+02 0.140E+02 0.187E+02
   -.188E+03 -.200E+03 0.708E+02   0.175E+03 0.216E+03 -.592E+02   0.138E+02 -.166E+02 -.116E+02
   -.927E+02 -.838E+02 -.208E+03   0.913E+02 0.816E+02 0.222E+03   0.138E+01 0.217E+01 -.149E+02
   0.392E+03 -.728E+02 0.196E+03   -.420E+03 0.585E+02 -.201E+03   0.280E+02 0.143E+02 0.421E+01
   -.104E+03 0.285E+03 -.392E+02   0.124E+03 -.293E+03 0.552E+02   -.204E+02 0.760E+01 -.161E+02
   -.336E+03 -.342E+03 0.342E+02   0.345E+03 0.372E+03 -.272E+02   -.944E+01 -.308E+02 -.702E+01
   0.401E+03 0.505E+01 -.102E+02   -.429E+03 -.226E+02 0.231E+02   0.282E+02 0.176E+02 -.129E+02
   -.247E+03 0.256E+03 0.185E+03   0.285E+03 -.264E+03 -.190E+03   -.377E+02 0.773E+01 0.491E+01
   0.461E+03 0.195E+02 -.115E+03   -.482E+03 -.232E+02 0.124E+03   0.216E+02 0.366E+01 -.920E+01
   0.172E+01 0.385E+03 -.130E+03   0.161E+02 -.400E+03 0.154E+03   -.178E+02 0.154E+02 -.247E+02
   0.374E+02 -.309E+03 -.684E+01   -.562E+02 0.316E+03 -.947E+01   0.188E+02 -.731E+01 0.164E+02
   -.445E+03 -.441E+02 0.140E+03   0.467E+03 0.475E+02 -.149E+03   -.221E+02 -.338E+01 0.912E+01
   0.277E+03 -.290E+03 -.137E+03   -.314E+03 0.300E+03 0.138E+03   0.370E+02 -.101E+02 -.418E+00
   0.256E+01 -.347E+03 0.173E+03   -.190E+02 0.361E+03 -.200E+03   0.165E+02 -.141E+02 0.274E+02
   -.415E+03 0.528E+02 -.147E+03   0.443E+03 -.392E+02 0.148E+03   -.281E+02 -.137E+02 -.880E+00
   -.395E+03 0.421E+02 -.641E+02   0.423E+03 -.235E+02 0.540E+02   -.285E+02 -.186E+02 0.101E+02
   0.338E+03 0.298E+03 -.146E+03   -.340E+03 -.329E+03 0.143E+03   0.118E+01 0.317E+02 0.328E+01
   0.152E+03 0.211E+03 -.229E+02   -.139E+03 -.230E+03 0.103E+02   -.134E+02 0.189E+02 0.126E+02
   0.381E+02 0.114E+03 0.245E+03   -.336E+02 -.110E+03 -.260E+03   -.450E+01 -.381E+01 0.149E+02
   0.843E+02 -.338E+03 -.233E+03   -.635E+02 0.361E+03 0.245E+03   -.209E+02 -.232E+02 -.121E+02
   -.851E+02 -.298E+03 -.393E+03   0.899E+02 0.311E+03 0.415E+03   -.480E+01 -.131E+02 -.217E+02
   0.212E+03 0.162E+03 -.286E+03   -.238E+03 -.148E+03 0.308E+03   0.258E+02 -.132E+02 -.217E+02
   0.911E+01 0.219E+03 0.305E+03   -.325E+02 -.230E+03 -.329E+03   0.235E+02 0.110E+02 0.245E+02
   0.110E+02 -.206E+03 0.372E+03   -.919E+01 0.202E+03 -.402E+03   -.187E+01 0.368E+01 0.300E+02
   0.966E+02 0.244E+03 -.477E+03   -.103E+03 -.239E+03 0.507E+03   0.676E+01 -.430E+01 -.306E+02
   -.912E+02 0.335E+03 0.253E+03   0.709E+02 -.358E+03 -.264E+03   0.203E+02 0.231E+02 0.112E+02
   0.208E+03 -.226E+02 -.368E+03   -.215E+03 0.306E+02 0.387E+03   0.717E+01 -.809E+01 -.189E+02
   -.193E+03 0.380E+02 0.404E+03   0.200E+03 -.469E+02 -.424E+03   -.661E+01 0.892E+01 0.202E+02
   -.279E+03 -.223E+03 0.350E+03   0.303E+03 0.209E+03 -.371E+03   -.242E+02 0.135E+02 0.215E+02
   -.414E+01 -.290E+03 -.373E+03   0.287E+02 0.300E+03 0.397E+03   -.246E+02 -.100E+02 -.240E+02
   0.103E+03 0.395E+03 0.462E+03   -.110E+03 -.407E+03 -.482E+03   0.729E+01 0.111E+02 0.204E+02
   0.256E+03 -.475E+02 0.270E+03   -.256E+03 0.734E+02 -.285E+03   0.638E+00 -.260E+02 0.146E+02
   -.161E+03 0.199E+02 -.290E+03   0.156E+03 -.428E+02 0.312E+03   0.527E+01 0.229E+02 -.220E+02
   0.248E+03 -.695E+02 0.341E+03   -.240E+03 0.910E+02 -.362E+03   -.742E+01 -.216E+02 0.204E+02
   0.123E+03 0.114E+03 0.386E+03   -.114E+03 -.108E+03 -.408E+03   -.915E+01 -.600E+01 0.223E+02
   -.121E+03 -.111E+03 -.381E+03   0.112E+03 0.105E+03 0.405E+03   0.906E+01 0.632E+01 -.237E+02
   -.335E+03 0.881E+02 -.354E+03   0.334E+03 -.114E+03 0.369E+03   0.333E+00 0.257E+02 -.152E+02
   0.308E+03 -.338E+03 -.103E+03   -.333E+03 0.359E+03 0.943E+02   0.248E+02 -.211E+02 0.893E+01
   0.164E+03 -.433E+03 0.430E+02   -.169E+03 0.454E+03 -.456E+02   0.579E+01 -.219E+02 0.262E+01
   0.132E+03 0.270E+03 -.397E+02   -.135E+03 -.283E+03 0.176E+02   0.286E+01 0.139E+02 0.221E+02
   -.213E+03 -.168E+02 -.190E+03   0.217E+03 0.166E+02 0.185E+03   -.422E+01 0.164E+00 0.460E+01
   0.262E+03 0.354E+03 -.124E+03   -.273E+03 -.361E+03 0.101E+03   0.116E+02 0.710E+01 0.235E+02
   0.320E+03 0.338E+03 0.112E+03   -.337E+03 -.352E+03 -.122E+03   0.165E+02 0.141E+02 0.972E+01
   -.307E+03 0.400E+02 -.839E+02   0.329E+03 -.408E+02 0.604E+02   -.217E+02 0.813E+00 0.235E+02
   -.505E+03 -.609E+02 -.722E+02   0.529E+03 0.675E+02 0.501E+02   -.240E+02 -.661E+01 0.222E+02
   0.137E+03 -.342E+03 -.607E+02   -.146E+03 0.352E+03 0.338E+02   0.832E+01 -.965E+01 0.270E+02
   0.386E+03 0.596E+02 0.463E+02   -.409E+03 -.686E+02 -.234E+02   0.235E+02 0.902E+01 -.229E+02
   -.746E+02 0.213E+03 0.343E+02   0.800E+02 -.218E+03 -.752E+01   -.540E+01 0.480E+01 -.269E+02
   0.460E+03 -.115E+01 0.137E+03   -.482E+03 0.234E+01 -.128E+03   0.215E+02 -.120E+01 -.927E+01
   0.332E+03 -.335E+02 0.115E+03   -.356E+03 0.354E+02 -.935E+02   0.243E+02 -.190E+01 -.218E+02
   -.321E+03 0.317E+03 0.137E+03   0.346E+03 -.337E+03 -.129E+03   -.250E+02 0.194E+02 -.843E+01
   -.233E+03 0.543E+03 -.614E+02   0.241E+03 -.564E+03 0.657E+02   -.737E+01 0.214E+02 -.431E+01
   -.165E+03 -.197E+03 0.846E+02   0.175E+03 0.200E+03 -.597E+02   -.104E+02 -.275E+01 -.250E+02
   -.318E+03 -.326E+03 -.802E+02   0.335E+03 0.338E+03 0.899E+02   -.173E+02 -.130E+02 -.973E+01
   -.193E+03 -.377E+03 0.273E+02   0.196E+03 0.392E+03 -.513E+01   -.397E+01 -.158E+02 -.223E+02
 -----------------------------------------------------------------------------------------------
   -.825E+01 -.130E+01 0.125E+02   -.398E-12 0.136E-11 0.247E-12   0.811E+01 0.113E+01 -.131E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74018      3.66633      4.63692        -0.063134     -0.001443      0.077825
     -1.19809      2.59792     12.86035         0.010921      0.014313     -0.002700
      8.09129      9.16359      1.55133         0.018994     -0.001828     -0.011803
      3.02380      7.83003      7.95003         0.007801      0.009251     -0.018213
      4.04050      3.96191      6.42675        -0.031271      0.006790      0.017303
     -1.16700     10.39738     11.26260         0.010605      0.011520      0.005418
      4.86727      9.09995      1.40933        -0.008187     -0.010983      0.002198
      8.07241      1.30951      3.24105         0.026004      0.000542     -0.015166
      2.02777      2.63473     12.99577        -0.001177     -0.008870     -0.018398
     -3.59336     11.58460     12.98926        -0.007045     -0.012351      0.000770
      5.41442      8.92692     12.82497         0.002612     -0.004330     -0.004595
      1.47914      2.81257      1.58222        -0.001325      0.000277      0.001187
     10.47216      0.16723      1.42074         0.001415      0.001909     -0.003519
     -1.35756      5.20882      7.98663        -0.001475     -0.003019     -0.001845
      9.60744      3.96291      3.35161         0.001662      0.000196     -0.000616
      5.02023      1.15822      3.37709        -0.001848     -0.003542      0.000757
      1.79862      5.09712     11.20121        -0.001277     -0.000939      0.000140
      8.41684      1.07623      6.30139        -0.002396     -0.001316     -0.001838
     -1.48322     10.66128      8.20791         0.000736     -0.000856     -0.006737
      5.12400      6.66245      3.25231         0.003090     -0.000431      0.010119
      1.83113     10.58679     11.12017         0.000534      0.000734     -0.000079
     -2.66265      7.77910     11.11466        -0.002189      0.016532     -0.013006
      8.38356      6.53135      6.41425        -0.001513      0.002983      0.001020
     -1.30965      5.05447     11.17644        -0.000587      0.004418     -0.002014
      5.30437      1.26945      6.59219        -0.000214     -0.002252      0.001124
      5.33365      6.69093      6.48920        -0.000556      0.000456      0.002121
     -2.87809      7.84019      8.05301        -0.007275      0.003759     -0.004667
      3.57438      3.93715      3.36116        -0.000678     -0.000963      0.005340
      3.26423      7.84616     11.11464        -0.000674     -0.003330     -0.003964
      9.88362      3.87322      6.40426         0.005626     -0.004979      0.003284
     -4.05262     11.83294      1.69306         0.001983     -0.003888     -0.001317
      1.69516      5.11019      7.94409         0.001164     -0.001713      0.000458
      1.60042     10.45537      7.89193         0.000808      0.003322     -0.004782
     -5.02252      8.95825     12.94507         0.001668      0.000492     -0.001826
      8.24252      6.69765      3.24580         0.001466      0.000099      0.000780
     10.91678     -0.07562     12.75289         0.002559      0.000059     -0.003118
     11.91554      2.78547      1.44894        -0.000307      0.000133      0.002099
     11.86918      1.27601      1.56033        -0.001967      0.004045      0.000020
     -1.28146      8.77484     11.05658        -0.001829      0.000195     -0.001950
      0.11411      5.35175     11.61486        -0.009346      0.000588     -0.005050
     -1.69973      6.89279      7.72626        -0.005032      0.000030      0.000619
      2.16682      6.53137      7.46346        -0.005099     -0.009151      0.003868
      6.78341      1.43466      6.88399         0.014091     -0.002183      0.005562
      5.19690     10.63288     12.42337         0.002717     -0.004317     -0.001464
      6.52529      9.22862      1.55444        -0.008627      0.002021      0.001580
     -4.97704     10.46353     12.79921         0.005229      0.019089     -0.001486
      8.16392      2.98301      3.47985         0.023625     -0.011251     -0.013639
      4.78981      5.31596      6.98229         0.003999      0.008686     -0.002766
      4.41180      2.75071      2.94553        -0.000696     -0.001398      0.000337
      2.43828      9.00443     11.60369        -0.001421      0.001868     -0.001706
      0.13446     10.29186      7.55973         0.005107      0.003021      0.000553
      8.73489      4.85526      6.71271         0.002072      0.000731      0.002423
      0.36656      2.52963     12.87791        -0.010679     -0.002379      0.003821
      1.68325      1.13045      2.08163         0.009767     -0.013858     -0.005154
      6.80990      6.39177      2.84348         0.005757      0.004026      0.001637
     10.88348      3.49086      2.29478        -0.009504      0.008572      0.008006
     -2.23577     10.82947     12.36052        -0.003456     -0.003404      0.001952
     -1.78326      3.72139     11.83057        -0.002007     -0.006017      0.002139
     11.07774      4.18305      7.30095        -0.006182     -0.004431     -0.005659
      4.49379      7.75270      7.25745        -0.004204     -0.001663      0.003650
      4.67194      0.16096      7.39556         0.003226     -0.001668      0.001953
      4.72250      7.99303     11.48749        -0.003487     -0.000928     -0.000151
      4.43022      7.95918      2.44351         0.004407     -0.000029      0.000912
      3.79943      0.02242      2.87707        -0.008321     -0.005031     -0.010011
     -4.04326      7.52382      7.11625        -0.000921      0.003107      0.004273
      2.48595      3.78276     11.98092        -0.001473      0.001306      0.001214
      2.15591      3.82381      2.85945         0.022415      0.002276      0.008837
      3.10312     11.71492     11.53074        -0.001425     -0.000699     -0.002830
      8.70034      8.00385      2.53886        -0.002560      0.003033      0.000891
      2.25260     11.59608      7.14451         0.008337      0.015044     -0.010467
      2.61050      4.07715      7.27747         0.006341     -0.003342     -0.004248
     -4.00931      8.21161     12.12058         0.003549      0.001735     -0.002357
      9.15920      0.96568      2.13832        -0.005151     -0.001262      0.003795
     -0.21490      3.25207      1.65742        -0.012390     -0.004570     -0.001575
      0.30438     10.82846     11.75928        -0.005651     -0.001532     -0.001041
     -2.26151      6.13366     11.62840        -0.006108      0.008408      0.001573
      0.29167      4.91189      7.43465         0.012169     -0.000745      0.001027
      2.30780      9.13662      7.36577         0.001864     -0.004747      0.004870
      4.61214      2.60380      7.07943         0.001126     -0.001996      0.002066
      7.10152      8.49023     12.75721         0.020170      0.008710      0.003991
      4.23193     10.49585      1.82673         0.003554     -0.003232      0.000267
      2.63180      1.23859     12.55048         0.000077     -0.005164      0.004621
      9.17199      5.58284      2.81672        -0.001147      0.004885      0.001041
      6.74598      6.85151      6.96948         0.002591      0.002648     -0.000599
      6.58253      0.95260      2.77281        -0.006641     -0.006088     -0.001201
     -2.45584      9.27187      7.79268        -0.004142     -0.003706      0.001998
      2.69574      6.53566     11.57805         0.000935      0.003538     -0.004914
      4.22032      5.22271      2.92369         0.008071      0.015361     -0.001612
     11.70051      1.23989     12.45213        -0.002081     -0.004943     -0.001568
     -4.82369     10.51118      2.00887        -0.004481     -0.005412     -0.001311
      9.41934      2.45818      6.69274        -0.001467     -0.013271      0.005626
     11.68122      3.04004     14.42691        -0.003354     -0.000875      0.004450
     -1.46068     11.09940      9.83036        -0.002442     -0.002141      0.003008
     -1.37479      4.81933      9.67407        -0.001466      0.001031     -0.001679
      3.21307      7.83409      9.53046        -0.000903     -0.003049     -0.005739
      4.97654      1.10519      5.12885         0.002939     -0.001631      0.014031
      4.71351      8.56105     14.33275         0.001519      0.002728      0.004517
     -3.51200     11.79153      0.29147         0.007905     -0.004733     -0.024073
     10.32240      4.05917      4.95124         0.001963     -0.001404      0.004477
      5.10047      6.87471      5.02204        -0.000879      0.001491     -0.014221
     -3.33809      7.60753      9.48748        -0.004705      0.001317      0.012952
      1.83354      5.02113      9.43253         0.001445      0.001979     -0.011324
      3.43001      3.97276      4.93443        -0.001152      0.001701      0.006382
     10.31364     -0.01106     14.13370         0.005916     -0.002063     -0.012447
     -4.79053      8.75040     -0.01685        -0.002592      0.003785      0.005517
      8.41632      0.64213      4.66724        -0.002112     -0.006157      0.002986
      1.88760     10.53200      9.36528        -0.001552      0.000919     -0.016776
      2.19679      3.13952      0.07797        -0.001304     -0.001008      0.009332
      8.36493      6.96649      4.73755         0.000548      0.002853      0.004509
 -----------------------------------------------------------------------------------
    total drift:                               -0.136596     -0.172858     -0.597663


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54565873 eV

  energy  without entropy=    -1007.54565873  energy(sigma->0) =    -1007.54565873
 
 d Force = 0.4835000E-04[-0.495E-04, 0.146E-03]  d Energy = 0.7506688E-04-0.267E-04
 d Force =-0.2557228E+00[-0.256E+00,-0.256E+00]  d Ewald  =-0.2703786E+00 0.147E-01


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


    POTLOK:  cpu time      2.3284: real time      2.3345


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


 stress matrix after NEB project (eV)
      0.04014      0.02181     -0.04387
      0.02203      0.14215     -0.01869
     -0.04414     -0.02110      0.11673
  FORCES: max atom, RMS     0.100223    0.014949
  FORCE total and by dimension    0.156067    0.077825
  Stress total and by dimension    0.202662    0.142153


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


    WAVPRE:  cpu time      0.0195: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46413.50 KBytes
  max/ min on nodes  :       1729.95       1036.73

    ORTHCH:  cpu time      0.1687: real time      0.1691
    POTLOK:  cpu time      2.3569: real time      2.3631
    EDDIAG:  cpu time      0.5021: real time      0.5033
    CHARGE:  cpu time      0.1497: real time      0.1501
     LOOP+:  cpu time     72.9831: real time     73.1848


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.4739: real time      0.4753
    SETDIJ:  cpu time      1.8466: real time      1.8515
    TRIAL :  cpu time      1.9503: real time      1.9555
    CORREC:  cpu time      3.3278: real time      3.3369
    CHARGE:  cpu time      0.1978: real time      0.1983
    --------------------------------------------
      LOOP:  cpu time      7.8042: real time      7.8253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1198519E-04  (-0.1070783E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2352665 magnetization       0.0257319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86359440
  Ewald energy   TEWEN  =     -2611.07130491
  -Hartree energ DENC   =    -66952.54358774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88634430
  PAW double counting   =     84650.84359458   -92084.47857180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.32254937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54563893 eV

  energy without entropy =    -1007.54563893  energy(sigma->0) =    -1007.54563893


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




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


    POTLOK:  cpu time      0.5455: real time      0.5470
    SETDIJ:  cpu time      1.8562: real time      1.8608
    TRIAL :  cpu time      1.9113: real time      1.9167
    CORREC:  cpu time      3.2290: real time      3.2380
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.6943: real time      7.7154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225653E-04  (-0.3273620E-04)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2352358 magnetization       0.0256138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86359440
  Ewald energy   TEWEN  =     -2611.07130491
  -Hartree energ DENC   =    -66952.39254256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88059570
  PAW double counting   =     84650.67461923   -92084.23540067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.54205398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54565119 eV

  energy without entropy =    -1007.54565119  energy(sigma->0) =    -1007.54565119


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




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


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8858: real time      1.8907
    TRIAL :  cpu time      2.0661: real time      2.0719
    CORREC:  cpu time      3.2062: real time      3.2147
    CHARGE:  cpu time      0.1517: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7770: real time      7.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830375E-04  (-0.9621054E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2350495 magnetization       0.0255986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86359440
  Ewald energy   TEWEN  =     -2611.07130491
  -Hartree energ DENC   =    -66952.34373361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87996845
  PAW double counting   =     84650.69153018   -92084.28848757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.55407804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54566949 eV

  energy without entropy =    -1007.54566949  energy(sigma->0) =    -1007.54566949


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




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


    POTLOK:  cpu time      0.4903: real time      0.4914
    SETDIJ:  cpu time      1.8666: real time      1.8714
    TRIAL :  cpu time      1.8688: real time      1.8741
    CORREC:  cpu time      3.2285: real time      3.2372
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6077: real time      7.6284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075314E-04  (-0.5079075E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2348031 magnetization       0.0256357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86359440
  Ewald energy   TEWEN  =     -2611.07130491
  -Hartree energ DENC   =    -66952.28756958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87838501
  PAW double counting   =     84650.65333141   -92084.25037408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.60858411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54568025 eV

  energy without entropy =    -1007.54568025  energy(sigma->0) =    -1007.54568025


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




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


    POTLOK:  cpu time      0.4610: real time      0.4624
    SETDIJ:  cpu time      1.8778: real time      1.8825
    TRIAL :  cpu time      1.8443: real time      1.8494
    CORREC:  cpu time      3.4035: real time      3.4128
    EDDIAG:  cpu time      0.5029: real time      0.5041
    CHARGE:  cpu time      0.1572: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      8.2477: real time      8.2702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5639435E-05  (-0.7198838E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2344326 magnetization       0.0257764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86359440
  Ewald energy   TEWEN  =     -2611.07130491
  -Hartree energ DENC   =    -66952.23319670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87649251
  PAW double counting   =     84650.59110039   -92084.17019887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.67901432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54568589 eV

  energy without entropy =    -1007.54568589  energy(sigma->0) =    -1007.54568589


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


  average scaling for gradient   0.6674


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0487       2 -53.6061       3 -53.6449       4 -54.8410       5 -54.7696
       6 -50.8937       7 -51.6884       8 -51.6316       9 -51.5973      10-104.3141
      11-105.2996      12-105.2885      13-104.6027      14-106.1761      15-105.7814
      16-105.3587      17-105.5805      18-105.4519      19-105.1866      20-105.6845
      21-105.1323      22-105.1549      23-106.1922      24 -85.2623      25 -85.3354
      26 -86.3313      27 -84.8740      28 -85.3769      29 -85.3897      30 -85.0758
      31 -84.9556      32 -86.1852      33 -85.3812      34 -84.8877      35 -85.4412
      36 -84.9428      37 -85.0276      38-124.9325      39-123.2177      40-125.3832
      41-125.2853      42-127.1314      43-125.4217      44-125.0628      45-124.9232
      46-124.7779      47-124.7198      48-127.1198      49-125.4712      50-125.3264
      51-125.3695      52-125.4507      53-124.8803      54-125.0901      55-125.5560
      56-125.3307      57-122.9466      58-126.1260      59-125.4366      60-127.0757
      61-125.2323      62-125.3083      63-123.6437      64-125.0638      65-125.2915
      66-123.6160      67-125.2502      68-124.9960      69-126.2255      70-125.3649
      71-126.6364      72-125.0917      73-123.4810      74-125.1596      75-123.0998
      76-125.1829      77-126.0664      78-126.6504      79-126.5046      80-125.0794
      81-123.3640      82-123.2110      83-125.4571      84-126.1802      85-123.5897
      86-125.0588      87-125.4361      88-125.4912      89-125.9888      90-126.0091
      91-125.2587      92-125.9745      93-123.1533      94-125.5516      95-126.8354
      96-125.4556      97-123.5427      98-124.8593      99-125.2321     100-126.1974
     101-124.9425     102-126.0902     103-126.6616     104-124.9039     105-125.9215
     106-123.6112     107-125.4533     108-123.5260     109-125.6823
 
 
 
 E-fermi :   0.4263     XC(G=0):  -6.5737     alpha+bet : -6.0629

 Fermi energy:         0.4262576147

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7922      1.00000
      2    -140.7364      1.00000
      3    -139.5920      1.00000
      4    -139.5496      1.00000
      5    -137.6231      1.00000
      6    -137.5640      1.00000
      7    -137.5316      1.00000
      8    -136.8244      1.00000
      9    -114.3888      1.00000
     10    -107.0158      1.00000
     11    -107.0005      1.00000
     12    -106.6073      1.00000
     13    -106.5098      1.00000
     14    -106.4033      1.00000
     15    -106.2754      1.00000
     16    -106.1811      1.00000
     17    -106.1243      1.00000
     18    -106.1121      1.00000
     19    -106.0104      1.00000
     20    -105.9799      1.00000
     21    -105.9537      1.00000
     22    -105.4247      1.00000
     23    -105.1354      1.00000
     24     -95.0266      1.00000
     25     -95.0154      1.00000
     26     -94.9920      1.00000
     27     -94.9779      1.00000
     28     -94.9622      1.00000
     29     -94.9403      1.00000
     30     -93.8230      1.00000
     31     -93.8162      1.00000
     32     -93.7889      1.00000
     33     -93.7808      1.00000
     34     -93.7775      1.00000
     35     -93.7461      1.00000
     36     -91.8933      1.00000
     37     -91.8171      1.00000
     38     -91.8156      1.00000
     39     -91.8111      1.00000
     40     -91.7999      1.00000
     41     -91.7653      1.00000
     42     -91.7569      1.00000
     43     -91.7236      1.00000
     44     -91.7177      1.00000
     45     -91.0501      1.00000
     46     -91.0363      1.00000
     47     -91.0316      1.00000
     48     -70.3389      1.00000
     49     -70.3168      1.00000
     50     -70.2220      1.00000
     51     -66.7659      1.00000
     52     -66.7467      1.00000
     53     -66.7398      1.00000
     54     -66.7302      1.00000
     55     -66.7217      1.00000
     56     -66.7201      1.00000
     57     -66.3524      1.00000
     58     -66.3406      1.00000
     59     -66.3143      1.00000
     60     -66.2815      1.00000
     61     -66.2440      1.00000
     62     -66.1875      1.00000
     63     -66.1755      1.00000
     64     -66.1367      1.00000
     65     -66.0834      1.00000
     66     -66.0316      1.00000
     67     -66.0102      1.00000
     68     -65.9702      1.00000
     69     -65.9440      1.00000
     70     -65.9255      1.00000
     71     -65.8765      1.00000
     72     -65.8655      1.00000
     73     -65.8634      1.00000
     74     -65.8597      1.00000
     75     -65.8514      1.00000
     76     -65.8178      1.00000
     77     -65.8051      1.00000
     78     -65.7725      1.00000
     79     -65.7464      1.00000
     80     -65.7311      1.00000
     81     -65.7247      1.00000
     82     -65.7193      1.00000
     83     -65.7024      1.00000
     84     -65.6964      1.00000
     85     -65.6670      1.00000
     86     -65.6239      1.00000
     87     -65.1934      1.00000
     88     -65.1582      1.00000
     89     -65.1076      1.00000
     90     -64.9064      1.00000
     91     -64.8702      1.00000
     92     -64.8148      1.00000
     93     -25.9206      1.00000
     94     -25.5162      1.00000
     95     -25.0356      1.00000
     96     -24.9091      1.00000
     97     -24.8399      1.00000
     98     -24.7610      1.00000
     99     -24.7182      1.00000
    100     -24.7114      1.00000
    101     -24.4665      1.00000
    102     -24.4331      1.00000
    103     -24.3343      1.00000
    104     -24.2795      1.00000
    105     -24.2380      1.00000
    106     -24.1186      1.00000
    107     -24.0561      1.00000
    108     -23.5452      1.00000
    109     -23.4694      1.00000
    110     -23.1297      1.00000
    111     -22.9879      1.00000
    112     -22.9657      1.00000
    113     -22.9248      1.00000
    114     -22.9087      1.00000
    115     -22.8546      1.00000
    116     -22.8225      1.00000
    117     -22.7762      1.00000
    118     -22.7377      1.00000
    119     -22.4161      1.00000
    120     -22.3807      1.00000
    121     -22.2730      1.00000
    122     -22.2567      1.00000
    123     -22.2249      1.00000
    124     -22.1983      1.00000
    125     -22.1641      1.00000
    126     -22.1367      1.00000
    127     -22.1324      1.00000
    128     -22.1197      1.00000
    129     -22.0958      1.00000
    130     -22.0703      1.00000
    131     -22.0066      1.00000
    132     -21.9741      1.00000
    133     -21.9539      1.00000
    134     -21.9414      1.00000
    135     -21.8914      1.00000
    136     -21.8843      1.00000
    137     -21.8671      1.00000
    138     -21.7880      1.00000
    139     -21.7591      1.00000
    140     -21.7439      1.00000
    141     -21.7381      1.00000
    142     -21.6889      1.00000
    143     -21.6815      1.00000
    144     -21.6730      1.00000
    145     -21.6454      1.00000
    146     -21.6209      1.00000
    147     -21.6030      1.00000
    148     -21.5456      1.00000
    149     -21.5141      1.00000
    150     -21.4530      1.00000
    151     -21.3325      1.00000
    152     -20.4784      1.00000
    153     -20.4206      1.00000
    154     -20.3805      1.00000
    155     -20.2542      1.00000
    156     -19.8118      1.00000
    157     -19.7847      1.00000
    158     -19.7662      1.00000
    159     -19.7328      1.00000
    160     -19.5636      1.00000
    161     -19.5173      1.00000
    162     -19.3274      1.00000
    163     -19.2662      1.00000
    164     -19.1382      1.00000
    165     -14.4308      1.00000
    166     -13.5825      1.00000
    167     -13.1811      1.00000
    168     -13.1254      1.00000
    169     -12.9795      1.00000
    170     -12.5847      1.00000
    171     -12.3930      1.00000
    172     -12.3253      1.00000
    173     -12.0372      1.00000
    174     -11.9090      1.00000
    175     -11.8721      1.00000
    176     -11.6699      1.00000
    177     -11.6218      1.00000
    178     -11.5538      1.00000
    179     -11.4143      1.00000
    180     -10.9837      1.00000
    181     -10.8969      1.00000
    182     -10.6323      1.00000
    183     -10.4083      1.00000
    184     -10.3878      1.00000
    185     -10.2983      1.00000
    186     -10.2037      1.00000
    187     -10.1250      1.00000
    188      -9.9499      1.00000
    189      -9.8780      1.00000
    190      -9.8562      1.00000
    191      -9.7401      1.00000
    192      -9.6903      1.00000
    193      -9.6336      1.00000
    194      -9.5705      1.00000
    195      -9.5279      1.00000
    196      -9.4996      1.00000
    197      -9.4396      1.00000
    198      -9.4267      1.00000
    199      -9.3432      1.00000
    200      -9.2829      1.00000
    201      -9.2775      1.00000
    202      -9.1712      1.00000
    203      -9.0848      1.00000
    204      -9.0441      1.00000
    205      -8.9720      1.00000
    206      -8.8871      1.00000
    207      -8.8495      1.00000
    208      -8.8358      1.00000
    209      -8.7741      1.00000
    210      -8.7124      1.00000
    211      -8.6933      1.00000
    212      -8.6504      1.00000
    213      -8.5771      1.00000
    214      -8.5413      1.00000
    215      -8.4954      1.00000
    216      -8.4741      1.00000
    217      -8.4263      1.00000
    218      -8.3672      1.00000
    219      -8.3412      1.00000
    220      -8.3234      1.00000
    221      -8.2575      1.00000
    222      -8.2063      1.00000
    223      -8.1525      1.00000
    224      -8.0715      1.00000
    225      -7.8737      1.00000
    226      -7.7551      1.00000
    227      -7.6624      1.00000
    228      -7.4875      1.00000
    229      -7.4185      1.00000
    230      -7.3608      1.00000
    231      -7.3198      1.00000
    232      -7.1251      1.00000
    233      -6.9944      1.00000
    234      -6.9671      1.00000
    235      -6.9294      1.00000
    236      -6.8803      1.00000
    237      -6.8591      1.00000
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    239      -6.6971      1.00000
    240      -6.6735      1.00000
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    245      -6.5151      1.00000
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    247      -6.4702      1.00000
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    249      -6.3945      1.00000
    250      -6.3650      1.00000
    251      -6.3488      1.00000
    252      -6.3287      1.00000
    253      -6.3014      1.00000
    254      -6.2487      1.00000
    255      -6.2342      1.00000
    256      -6.1749      1.00000
    257      -6.1158      1.00000
    258      -6.0870      1.00000
    259      -6.0731      1.00000
    260      -6.0336      1.00000
    261      -6.0159      1.00000
    262      -5.9911      1.00000
    263      -5.9698      1.00000
    264      -5.9481      1.00000
    265      -5.9309      1.00000
    266      -5.9089      1.00000
    267      -5.8689      1.00000
    268      -5.8506      1.00000
    269      -5.8160      1.00000
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    271      -5.7672      1.00000
    272      -5.7442      1.00000
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    275      -5.6538      1.00000
    276      -5.6265      1.00000
    277      -5.6169      1.00000
    278      -5.6061      1.00000
    279      -5.5844      1.00000
    280      -5.5688      1.00000
    281      -5.5479      1.00000
    282      -5.5240      1.00000
    283      -5.4949      1.00000
    284      -5.4473      1.00000
    285      -5.4143      1.00000
    286      -5.3744      1.00000
    287      -5.3658      1.00000
    288      -5.3369      1.00000
    289      -5.3339      1.00000
    290      -5.2745      1.00000
    291      -5.2520      1.00000
    292      -5.2159      1.00000
    293      -5.1976      1.00000
    294      -5.1855      1.00000
    295      -5.1354      1.00000
    296      -5.1309      1.00000
    297      -5.1137      1.00000
    298      -5.0959      1.00000
    299      -5.0881      1.00000
    300      -5.0713      1.00000
    301      -5.0491      1.00000
    302      -5.0113      1.00000
    303      -4.9921      1.00000
    304      -4.9798      1.00000
    305      -4.9311      1.00000
    306      -4.9159      1.00000
    307      -4.8805      1.00000
    308      -4.8598      1.00000
    309      -4.8233      1.00000
    310      -4.7786      1.00000
    311      -4.7668      1.00000
    312      -4.6133      1.00000
    313      -4.5583      1.00000
    314      -4.5355      1.00000
    315      -4.4833      1.00000
    316      -4.4488      1.00000
    317      -4.4093      1.00000
    318      -4.4002      1.00000
    319      -4.3687      1.00000
    320      -4.3249      1.00000
    321      -4.2509      1.00000
    322      -4.2331      1.00000
    323      -4.2073      1.00000
    324      -4.1647      1.00000
    325      -4.1164      1.00000
    326      -4.0816      1.00000
    327      -4.0724      1.00000
    328      -4.0583      1.00000
    329      -4.0450      1.00000
    330      -4.0118      1.00000
    331      -3.9965      1.00000
    332      -3.9715      1.00000
    333      -3.9284      1.00000
    334      -3.8942      1.00000
    335      -3.8823      1.00000
    336      -3.8650      1.00000
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    411       6.0265      0.00000
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    417       6.4993      0.00000
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    520       9.8787      0.00000
 Fermi energy:         0.4262576147

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7922      1.00000
      2    -140.7299      1.00000
      3    -139.5921      1.00000
      4    -139.5496      1.00000
      5    -137.6231      1.00000
      6    -137.5640      1.00000
      7    -137.5316      1.00000
      8    -136.8244      1.00000
      9    -114.3777      1.00000
     10    -107.0158      1.00000
     11    -107.0005      1.00000
     12    -106.6070      1.00000
     13    -106.5098      1.00000
     14    -106.4033      1.00000
     15    -106.2754      1.00000
     16    -106.1812      1.00000
     17    -106.1243      1.00000
     18    -106.1121      1.00000
     19    -106.0104      1.00000
     20    -105.9799      1.00000
     21    -105.9537      1.00000
     22    -105.4247      1.00000
     23    -105.1354      1.00000
     24     -95.0266      1.00000
     25     -95.0154      1.00000
     26     -94.9920      1.00000
     27     -94.9660      1.00000
     28     -94.9540      1.00000
     29     -94.9350      1.00000
     30     -93.8229      1.00000
     31     -93.8162      1.00000
     32     -93.7889      1.00000
     33     -93.7808      1.00000
     34     -93.7775      1.00000
     35     -93.7461      1.00000
     36     -91.8933      1.00000
     37     -91.8171      1.00000
     38     -91.8156      1.00000
     39     -91.8111      1.00000
     40     -91.7999      1.00000
     41     -91.7654      1.00000
     42     -91.7568      1.00000
     43     -91.7236      1.00000
     44     -91.7177      1.00000
     45     -91.0501      1.00000
     46     -91.0363      1.00000
     47     -91.0316      1.00000
     48     -70.3097      1.00000
     49     -70.2877      1.00000
     50     -70.2104      1.00000
     51     -66.7659      1.00000
     52     -66.7467      1.00000
     53     -66.7398      1.00000
     54     -66.7302      1.00000
     55     -66.7217      1.00000
     56     -66.7201      1.00000
     57     -66.3517      1.00000
     58     -66.3402      1.00000
     59     -66.3138      1.00000
     60     -66.2816      1.00000
     61     -66.2441      1.00000
     62     -66.1876      1.00000
     63     -66.1755      1.00000
     64     -66.1367      1.00000
     65     -66.0834      1.00000
     66     -66.0316      1.00000
     67     -66.0102      1.00000
     68     -65.9703      1.00000
     69     -65.9441      1.00000
     70     -65.9256      1.00000
     71     -65.8765      1.00000
     72     -65.8655      1.00000
     73     -65.8634      1.00000
     74     -65.8598      1.00000
     75     -65.8513      1.00000
     76     -65.8178      1.00000
     77     -65.8050      1.00000
     78     -65.7724      1.00000
     79     -65.7463      1.00000
     80     -65.7311      1.00000
     81     -65.7247      1.00000
     82     -65.7193      1.00000
     83     -65.7024      1.00000
     84     -65.6963      1.00000
     85     -65.6670      1.00000
     86     -65.6239      1.00000
     87     -65.1933      1.00000
     88     -65.1581      1.00000
     89     -65.1075      1.00000
     90     -64.9064      1.00000
     91     -64.8702      1.00000
     92     -64.8148      1.00000
     93     -25.9065      1.00000
     94     -25.5109      1.00000
     95     -25.0275      1.00000
     96     -24.8876      1.00000
     97     -24.8372      1.00000
     98     -24.7582      1.00000
     99     -24.7173      1.00000
    100     -24.6918      1.00000
    101     -24.4663      1.00000
    102     -24.4327      1.00000
    103     -24.3307      1.00000
    104     -24.2793      1.00000
    105     -24.2379      1.00000
    106     -24.1184      1.00000
    107     -24.0389      1.00000
    108     -23.5272      1.00000
    109     -23.4629      1.00000
    110     -23.1152      1.00000
    111     -22.9860      1.00000
    112     -22.9635      1.00000
    113     -22.9140      1.00000
    114     -22.9039      1.00000
    115     -22.8332      1.00000
    116     -22.8118      1.00000
    117     -22.7756      1.00000
    118     -22.7040      1.00000
    119     -22.4148      1.00000
    120     -22.3804      1.00000
    121     -22.2722      1.00000
    122     -22.2502      1.00000
    123     -22.2205      1.00000
    124     -22.1951      1.00000
    125     -22.1618      1.00000
    126     -22.1316      1.00000
    127     -22.1291      1.00000
    128     -22.1180      1.00000
    129     -22.0911      1.00000
    130     -22.0687      1.00000
    131     -22.0016      1.00000
    132     -21.9705      1.00000
    133     -21.9489      1.00000
    134     -21.9392      1.00000
    135     -21.8881      1.00000
    136     -21.8801      1.00000
    137     -21.8648      1.00000
    138     -21.7868      1.00000
    139     -21.7574      1.00000
    140     -21.7435      1.00000
    141     -21.7376      1.00000
    142     -21.6888      1.00000
    143     -21.6810      1.00000
    144     -21.6726      1.00000
    145     -21.6449      1.00000
    146     -21.6208      1.00000
    147     -21.6029      1.00000
    148     -21.5455      1.00000
    149     -21.5140      1.00000
    150     -21.4529      1.00000
    151     -21.2868      1.00000
    152     -20.4784      1.00000
    153     -20.4202      1.00000
    154     -20.3804      1.00000
    155     -20.2223      1.00000
    156     -19.8115      1.00000
    157     -19.7845      1.00000
    158     -19.7644      1.00000
    159     -19.7297      1.00000
    160     -19.5626      1.00000
    161     -19.5172      1.00000
    162     -19.3274      1.00000
    163     -19.2662      1.00000
    164     -19.1382      1.00000
    165     -14.4200      1.00000
    166     -13.5675      1.00000
    167     -13.1734      1.00000
    168     -13.1238      1.00000
    169     -12.9776      1.00000
    170     -12.5775      1.00000
    171     -12.3885      1.00000
    172     -12.3096      1.00000
    173     -12.0352      1.00000
    174     -11.9075      1.00000
    175     -11.8713      1.00000
    176     -11.6685      1.00000
    177     -11.6198      1.00000
    178     -11.5469      1.00000
    179     -11.4132      1.00000
    180     -10.9743      1.00000
    181     -10.8890      1.00000
    182     -10.6251      1.00000
    183     -10.4050      1.00000
    184     -10.3863      1.00000
    185     -10.2909      1.00000
    186     -10.1985      1.00000
    187     -10.1208      1.00000
    188      -9.9430      1.00000
    189      -9.8736      1.00000
    190      -9.8503      1.00000
    191      -9.7362      1.00000
    192      -9.6860      1.00000
    193      -9.6321      1.00000
    194      -9.5682      1.00000
    195      -9.5255      1.00000
    196      -9.4971      1.00000
    197      -9.4366      1.00000
    198      -9.4256      1.00000
    199      -9.3411      1.00000
    200      -9.2815      1.00000
    201      -9.2746      1.00000
    202      -9.1678      1.00000
    203      -9.0816      1.00000
    204      -9.0413      1.00000
    205      -8.9701      1.00000
    206      -8.8837      1.00000
    207      -8.8474      1.00000
    208      -8.8316      1.00000
    209      -8.7720      1.00000
    210      -8.7079      1.00000
    211      -8.6879      1.00000
    212      -8.6484      1.00000
    213      -8.5740      1.00000
    214      -8.5387      1.00000
    215      -8.4868      1.00000
    216      -8.4711      1.00000
    217      -8.4211      1.00000
    218      -8.3656      1.00000
    219      -8.3263      1.00000
    220      -8.3220      1.00000
    221      -8.2518      1.00000
    222      -8.1991      1.00000
    223      -8.1462      1.00000
    224      -8.0673      1.00000
    225      -7.8713      1.00000
    226      -7.7266      1.00000
    227      -7.6330      1.00000
    228      -7.4857      1.00000
    229      -7.4164      1.00000
    230      -7.3228      1.00000
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    233      -6.9840      1.00000
    234      -6.9632      1.00000
    235      -6.9236      1.00000
    236      -6.8757      1.00000
    237      -6.8562      1.00000
    238      -6.7645      1.00000
    239      -6.6828      1.00000
    240      -6.6620      1.00000
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    242      -6.5996      1.00000
    243      -6.5523      1.00000
    244      -6.5478      1.00000
    245      -6.5072      1.00000
    246      -6.5029      1.00000
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    248      -6.4337      1.00000
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    252      -6.3230      1.00000
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    255      -6.2308      1.00000
    256      -6.1618      1.00000
    257      -6.1130      1.00000
    258      -6.0824      1.00000
    259      -6.0605      1.00000
    260      -6.0222      1.00000
    261      -6.0115      1.00000
    262      -5.9816      1.00000
    263      -5.9582      1.00000
    264      -5.9403      1.00000
    265      -5.9283      1.00000
    266      -5.8998      1.00000
    267      -5.8535      1.00000
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    271      -5.7591      1.00000
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    300      -5.0658      1.00000
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    405       5.8251      0.00000
    406       5.8622      0.00000
    407       5.9111      0.00000
    408       5.9580      0.00000
    409       6.0059      0.00000
    410       6.0216      0.00000
    411       6.0748      0.00000
    412       6.2100      0.00000
    413       6.2934      0.00000
    414       6.3420      0.00000
    415       6.3911      0.00000
    416       6.4372      0.00000
    417       6.5157      0.00000
    418       6.5333      0.00000
    419       6.5557      0.00000
    420       6.5786      0.00000
    421       6.6865      0.00000
    422       6.7011      0.00000
    423       6.7403      0.00000
    424       6.8098      0.00000
    425       6.8771      0.00000
    426       6.8930      0.00000
    427       6.9264      0.00000
    428       6.9541      0.00000
    429       6.9887      0.00000
    430       6.9998      0.00000
    431       7.0327      0.00000
    432       7.0635      0.00000
    433       7.1140      0.00000
    434       7.1267      0.00000
    435       7.1579      0.00000
    436       7.1876      0.00000
    437       7.2042      0.00000
    438       7.2123      0.00000
    439       7.2478      0.00000
    440       7.2843      0.00000
    441       7.3221      0.00000
    442       7.3476      0.00000
    443       7.3593      0.00000
    444       7.3746      0.00000
    445       7.4163      0.00000
    446       7.4391      0.00000
    447       7.4580      0.00000
    448       7.4899      0.00000
    449       7.5422      0.00000
    450       7.5465      0.00000
    451       7.5772      0.00000
    452       7.6055      0.00000
    453       7.6393      0.00000
    454       7.6512      0.00000
    455       7.6993      0.00000
    456       7.7181      0.00000
    457       7.7727      0.00000
    458       7.7972      0.00000
    459       7.8147      0.00000
    460       7.8350      0.00000
    461       7.8410      0.00000
    462       7.8746      0.00000
    463       7.8840      0.00000
    464       7.9047      0.00000
    465       7.9402      0.00000
    466       7.9532      0.00000
    467       8.0066      0.00000
    468       8.0197      0.00000
    469       8.0880      0.00000
    470       8.1041      0.00000
    471       8.1241      0.00000
    472       8.1277      0.00000
    473       8.1480      0.00000
    474       8.1741      0.00000
    475       8.1987      0.00000
    476       8.2202      0.00000
    477       8.2471      0.00000
    478       8.2611      0.00000
    479       8.2913      0.00000
    480       8.3141      0.00000
    481       8.3865      0.00000
    482       8.4108      0.00000
    483       8.4186      0.00000
    484       8.4677      0.00000
    485       8.5342      0.00000
    486       8.5547      0.00000
    487       8.5599      0.00000
    488       8.5960      0.00000
    489       8.6236      0.00000
    490       8.6847      0.00000
    491       8.7134      0.00000
    492       8.7204      0.00000
    493       8.7521      0.00000
    494       8.8107      0.00000
    495       8.8313      0.00000
    496       8.8571      0.00000
    497       8.8913      0.00000
    498       8.9291      0.00000
    499       8.9626      0.00000
    500       8.9808      0.00000
    501       9.0421      0.00000
    502       9.0725      0.00000
    503       9.1110      0.00000
    504       9.1669      0.00000
    505       9.1755      0.00000
    506       9.2054      0.00000
    507       9.2622      0.00000
    508       9.2874      0.00000
    509       9.3224      0.00000
    510       9.3444      0.00000
    511       9.4033      0.00000
    512       9.4603      0.00000
    513       9.4850      0.00000
    514       9.5158      0.00000
    515       9.5732      0.00000
    516       9.6348      0.00000
    517       9.6904      0.00000
    518       9.7606      0.00000
    519       9.7950      0.00000
    520       9.8181      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.944  16.139 -16.355  -0.016  -0.039   0.047  -0.013  -0.033
 16.139   3.727  -6.568  -0.001   0.000  -0.002  -0.002  -0.002
-16.355  -6.568  15.453  -0.000  -0.002   0.004  -0.002  -0.006
 -0.016  -0.001  -0.000 -73.576   0.013  -0.034 -64.145   0.013
 -0.039   0.000  -0.002   0.013 -73.488  -0.003   0.013 -64.069
  0.047  -0.002   0.004  -0.034  -0.003 -73.515  -0.031  -0.007
 -0.013  -0.002  -0.002 -64.145   0.013  -0.031 -55.976   0.012
 -0.033  -0.002  -0.006   0.013 -64.069  -0.007   0.012 -55.910
  0.040   0.001   0.008  -0.031  -0.007 -64.088  -0.028  -0.010
  0.007   0.010  -0.024   8.408  -0.008   0.003   4.872  -0.013
  0.004   0.017  -0.042  -0.008   8.432   0.037  -0.013   4.886
  0.000  -0.018   0.046   0.003   0.037   8.399   0.010   0.044
 -0.040  -0.004  -0.010   0.029  -0.001  -0.009   0.027   0.001
  0.017   0.005   0.008  -0.023  -0.006  -0.001  -0.021  -0.006
  0.035  -0.006   0.010   0.006  -0.028  -0.018   0.005  -0.025
 -0.011  -0.020  -0.002  -0.001   0.028  -0.023   0.001   0.028
  0.036   0.004   0.006   0.007  -0.000   0.030   0.005  -0.001
  0.009  -0.002   0.062  -0.017   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.012  -0.002   0.007   0.009  -0.002
 -0.032   0.006  -0.001  -0.003   0.017   0.013  -0.001   0.012
 -0.042   0.005   0.107   0.007  -0.009   0.001   0.005  -0.007
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.002  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.010  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.003  -0.003  -0.003   0.006
  0.078   0.042  -0.029  -0.009  -0.013   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.002   0.008  -0.007   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.012   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.024  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.912  16.125 -16.374  -0.025  -0.052   0.058  -0.023  -0.047
 16.125   3.746  -6.502   0.003   0.007  -0.007   0.003   0.006
-16.374  -6.502  15.824  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.536  -0.001  -0.013 -64.117   0.004
 -0.052   0.007  -0.036  -0.001 -73.489   0.009   0.004 -64.072
  0.058  -0.007   0.040  -0.013   0.009 -73.515  -0.016  -0.000
 -0.023   0.003  -0.012 -64.117   0.004  -0.016 -55.955   0.006
 -0.047   0.006  -0.020   0.004 -64.072  -0.000   0.006 -55.912
  0.053  -0.007   0.021  -0.016  -0.000 -64.091  -0.017  -0.006
 -0.018   0.003   0.024   8.417  -0.043   0.045   4.890  -0.048
 -0.034   0.005   0.030  -0.043   8.377   0.083  -0.048   4.842
  0.039  -0.005  -0.043   0.045   0.083   8.347   0.052   0.092
 -0.017  -0.024   0.027   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.025  -0.013   0.008  -0.020  -0.010
  0.022   0.003  -0.007   0.005  -0.029  -0.014   0.004  -0.023
  0.002  -0.042   0.040   0.008   0.038  -0.037   0.007   0.032
  0.014   0.019  -0.019   0.003  -0.006   0.034   0.001  -0.006
 -0.028   0.011   0.065  -0.024  -0.005   0.013  -0.023  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.019   0.011
 -0.013  -0.000  -0.003  -0.003   0.025   0.011  -0.004   0.023
 -0.073   0.020   0.114  -0.005  -0.029   0.026  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.025  -0.006   0.002
  0.070   0.037  -0.020   0.038   0.004  -0.021   0.035   0.004
 -0.067  -0.031   0.017  -0.033  -0.024   0.004  -0.030  -0.023
  0.000  -0.006   0.005   0.007  -0.037  -0.019   0.006  -0.034
  0.135   0.061  -0.034   0.004   0.043  -0.036   0.004   0.039
 -0.056  -0.030   0.016   0.017  -0.001   0.037   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.001   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.005   0.003  -0.002   0.032   0.047  -0.041   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.026   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.003  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.001   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.001  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.094   0.000  -0.026  -0.047   0.035   0.028   0.051  -0.038  -0.002  -0.003   0.003   0.158  -0.131  -0.025   0.267
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.024   0.022
 -0.001  -0.047   0.002   0.254   2.532  -0.528  -0.272  -0.584   0.565   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.074
  0.002   0.035  -0.002  -0.329  -0.528   2.804   0.352   0.565  -0.877  -0.009  -0.014   0.024  -0.064   0.035  -0.023  -0.102
  0.000   0.028  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.026  -0.025
  0.001   0.051  -0.002  -0.272  -0.584   0.565   0.291   0.644  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.081
 -0.002  -0.038   0.002   0.352   0.565  -0.877  -0.377  -0.603   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.001  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.158  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.035   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.033
 -0.000  -0.025  -0.000   0.024  -0.034  -0.023  -0.026   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.022   0.074  -0.102  -0.025  -0.081   0.111   0.001   0.002  -0.003  -0.036   0.033   0.011   1.937
 -0.001  -0.133   0.000  -0.008  -0.022   0.064   0.010   0.024  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.010   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.003  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.018  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.002   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.003
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.534  -0.001  -0.208  -0.329   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.208   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.329   0.000   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.088
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.023
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.057   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.369   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.008  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.057  -0.037  -0.002  -0.002   0.001  -0.008   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.088  -0.094  -0.023  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.053  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.003   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  0.000   0.001  -0.000   0.001   0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   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      0.0096: real time      0.0097
    FORNL :  cpu time      0.2708: real time      0.2718
    STRESS:  cpu time      3.0566: real time      3.0647
    FORCOR:  cpu time      0.4418: real time      0.4429
    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   986.86359   986.86359   986.86359
  Ewald     519.70540   939.35140 -4070.47081 -1017.59154 -1047.61895 -1565.12983
  Hartree 23509.23186 23987.50157 19455.41380  -937.96245  -905.00122 -1448.48758
  E(xc)   -4580.45794 -4580.21168 -4579.60004    -0.13274    -0.02118    -0.35284
  Local  -39405.27920-40312.54967-30767.04187  1953.00218  1955.69497  3011.36243
  n-local   437.26617   427.22844   421.10358    -0.75614    -2.05319     3.74308
  augment  3756.75073  3759.00854  3760.13528     0.30482    -1.19823     0.75854
  Kinetic 14775.78589 14792.56526 14793.36853     3.18416     0.18200    -1.86731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.13350    -0.24254    -0.22793     0.04829    -0.01579     0.02649
  in kB      -0.09221    -0.16753    -0.15744     0.03335    -0.01091     0.01830
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.51
      direct lattice vectors                 reciprocal lattice vectors
    13.517161730  0.043776984  0.116278792     0.073846028  0.041886436 -0.000192337
    -6.720492649 11.847487923 -0.169747034    -0.000280321  0.084259453  0.000864518
     0.121583491 -0.147955236 14.459738087    -0.000597128  0.000652314  0.069169241

  length of vectors
    13.517732740 13.621923711 14.461006149     0.084898447  0.084264354  0.069174895


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.142E+03   0.220E+01 -.225E+01 -.242E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.760E+01 0.291E+00 -.195E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.764E+01 -.642E+00 0.269E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.811E+00 -.148E+01 -.116E+01
   0.258E+03 0.154E+03 -.297E+03   -.259E+03 -.156E+03 0.295E+03   0.815E+00 0.248E+01 0.123E+01
   -.448E+02 -.254E+03 -.242E+03   0.438E+02 0.254E+03 0.243E+03   0.102E+01 -.954E+00 -.786E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.663E+01 -.976E+00 0.592E+00
   -.848E+02 0.534E+03 0.390E+03   0.852E+02 -.539E+03 -.390E+03   -.453E+00 0.492E+01 0.593E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.700E+01 0.204E+01 -.334E+00
   -.203E+03 -.945E+02 0.160E+03   0.207E+03 0.964E+02 -.166E+03   -.356E+01 -.188E+01 0.582E+01
   -.669E+02 0.266E+03 0.287E+03   0.645E+02 -.267E+03 -.279E+03   0.239E+01 0.893E+00 -.743E+01
   0.917E+02 -.259E+03 -.232E+03   -.885E+02 0.260E+03 0.225E+03   -.312E+01 -.146E+01 0.696E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.258E+01 -.434E+01
   0.568E+00 0.243E+03 0.189E+03   -.306E+01 -.241E+03 -.187E+03   0.249E+01 -.199E+01 -.156E+01
   -.474E+03 -.222E+03 0.294E+03   0.472E+03 0.220E+03 -.292E+03   0.242E+01 0.153E+01 -.241E+01
   0.172E+03 0.511E+03 0.225E+03   -.165E+03 -.511E+03 -.227E+03   -.664E+01 0.418E+00 0.257E+01
   -.205E+03 0.436E+02 -.994E+02   0.208E+03 -.497E+02 0.106E+03   -.293E+01 0.608E+01 -.698E+01
   -.399E+03 0.271E+03 -.340E+03   0.398E+03 -.273E+03 0.331E+03   0.114E+01 0.214E+01 0.863E+01
   0.308E+03 -.907E+02 0.194E+03   -.307E+03 0.928E+02 -.184E+03   -.673E+00 -.214E+01 -.102E+02
   0.291E+03 -.190E+03 0.167E+03   -.294E+03 0.197E+03 -.174E+03   0.342E+01 -.622E+01 0.697E+01
   -.429E+02 -.323E+03 -.132E+03   0.345E+02 0.323E+03 0.136E+03   0.846E+01 -.330E+00 -.428E+01
   0.236E+03 0.200E+03 -.187E+03   -.229E+03 -.195E+03 0.185E+03   -.698E+01 -.509E+01 0.222E+01
   -.111E+03 -.382E+03 -.290E+03   0.113E+03 0.381E+03 0.290E+03   -.272E+01 0.701E+00 0.134E+00
   0.126E+03 0.370E+02 -.510E+02   -.125E+03 -.332E+02 0.503E+02   -.105E+01 -.397E+01 0.735E+00
   0.141E+03 0.126E+03 -.156E+03   -.139E+03 -.131E+03 0.154E+03   -.204E+01 0.468E+01 0.138E+01
   -.426E+02 -.194E+03 -.110E+03   0.460E+02 0.195E+03 0.106E+03   -.357E+01 -.428E+00 0.357E+01
   0.102E+03 -.718E+02 0.929E+02   -.102E+03 0.723E+02 -.912E+02   -.120E+00 -.436E+00 -.184E+01
   0.186E+03 -.809E+02 0.992E+02   -.186E+03 0.803E+02 -.104E+03   0.167E+00 0.684E+00 0.530E+01
   -.890E+02 0.730E+02 -.636E+02   0.890E+02 -.722E+02 0.697E+02   -.566E-01 -.914E+00 -.647E+01
   -.191E+03 0.636E+02 -.156E+03   0.191E+03 -.637E+02 0.154E+03   0.276E+00 0.105E+00 0.132E+01
   -.490E+02 0.806E+02 -.123E+03   0.517E+02 -.771E+02 0.121E+03   -.284E+01 -.365E+01 0.268E+01
   0.788E+02 0.129E+03 0.526E+02   -.816E+02 -.131E+03 -.496E+02   0.286E+01 0.186E+01 -.310E+01
   -.984E+02 -.450E+02 0.811E+02   0.955E+02 0.494E+02 -.791E+02   0.298E+01 -.464E+01 -.214E+01
   -.907E+01 0.144E+03 0.116E+03   0.825E+01 -.141E+03 -.120E+03   0.877E+00 -.304E+01 0.343E+01
   -.166E+03 -.111E+03 0.899E+02   0.164E+03 0.108E+03 -.887E+02   0.130E+01 0.334E+01 -.126E+01
   0.567E+02 -.695E+02 0.140E+03   -.596E+02 0.660E+02 -.138E+03   0.300E+01 0.363E+01 -.213E+01
   -.495E+01 -.146E+03 -.923E+02   0.628E+01 0.143E+03 0.950E+02   -.141E+01 0.315E+01 -.282E+01
   -.200E+03 0.404E+02 -.199E+03   0.215E+03 -.746E+02 0.205E+03   -.154E+02 0.343E+02 -.609E+01
   -.196E+03 0.226E+03 -.965E+02   0.214E+03 -.242E+03 0.928E+02   -.180E+02 0.157E+02 0.368E+01
   0.821E+02 -.150E+03 -.233E+03   -.608E+02 0.163E+03 0.253E+03   -.214E+02 -.137E+02 -.200E+02
   -.103E+03 -.151E+03 0.251E+03   0.132E+03 0.149E+03 -.264E+03   -.293E+02 0.240E+01 0.134E+02
   0.240E+03 0.603E+02 0.277E+03   -.248E+03 -.487E+02 -.302E+03   0.756E+01 -.117E+02 0.255E+02
   0.245E+02 -.929E+01 -.382E+03   0.772E+00 0.196E+02 0.399E+03   -.254E+02 -.104E+02 -.170E+02
   -.145E+03 -.120E+03 0.286E+03   0.173E+03 0.107E+03 -.296E+03   -.283E+02 0.121E+02 0.105E+02
   0.349E+02 -.608E+02 -.136E+03   -.436E+02 0.655E+02 0.139E+03   0.869E+01 -.481E+01 -.321E+01
   0.187E+03 -.302E+02 0.239E+03   -.202E+03 0.644E+02 -.247E+03   0.150E+02 -.343E+02 0.775E+01
   -.963E+02 -.727E+02 0.318E+03   0.882E+02 0.823E+02 -.322E+03   0.809E+01 -.955E+01 0.346E+01
   -.138E+03 -.125E+03 -.380E+03   0.140E+03 0.113E+03 0.407E+03   -.121E+01 0.116E+02 -.275E+02
   0.728E+02 -.506E+02 0.327E+03   -.531E+02 0.344E+02 -.347E+03   -.198E+02 0.163E+02 0.197E+02
   0.637E+02 0.109E+03 -.261E+03   -.841E+02 -.922E+02 0.283E+03   0.205E+02 -.164E+02 -.228E+02
   -.175E+02 0.135E+03 0.269E+03   -.896E+01 -.145E+03 -.288E+03   0.266E+02 0.103E+02 0.188E+02
   -.828E+01 0.778E+02 -.372E+03   -.206E+02 -.738E+02 0.386E+03   0.290E+02 -.404E+01 -.138E+02
   -.334E+02 0.410E+02 0.150E+03   0.421E+02 -.454E+02 -.152E+03   -.869E+01 0.443E+01 0.211E+01
   0.162E+03 0.126E+03 -.291E+03   -.190E+03 -.114E+03 0.304E+03   0.278E+02 -.126E+02 -.135E+02
   -.818E+02 0.349E+02 0.306E+03   0.599E+02 -.489E+02 -.325E+03   0.219E+02 0.140E+02 0.187E+02
   -.188E+03 -.200E+03 0.708E+02   0.175E+03 0.216E+03 -.592E+02   0.138E+02 -.166E+02 -.116E+02
   -.927E+02 -.837E+02 -.208E+03   0.913E+02 0.816E+02 0.222E+03   0.139E+01 0.217E+01 -.149E+02
   0.392E+03 -.728E+02 0.196E+03   -.420E+03 0.586E+02 -.201E+03   0.280E+02 0.143E+02 0.421E+01
   -.104E+03 0.285E+03 -.392E+02   0.124E+03 -.293E+03 0.552E+02   -.204E+02 0.759E+01 -.161E+02
   -.336E+03 -.342E+03 0.342E+02   0.345E+03 0.372E+03 -.272E+02   -.943E+01 -.308E+02 -.702E+01
   0.401E+03 0.505E+01 -.102E+02   -.429E+03 -.226E+02 0.231E+02   0.282E+02 0.176E+02 -.129E+02
   -.247E+03 0.256E+03 0.185E+03   0.285E+03 -.264E+03 -.190E+03   -.377E+02 0.773E+01 0.492E+01
   0.461E+03 0.195E+02 -.115E+03   -.482E+03 -.232E+02 0.124E+03   0.216E+02 0.365E+01 -.921E+01
   0.171E+01 0.385E+03 -.130E+03   0.161E+02 -.400E+03 0.154E+03   -.178E+02 0.154E+02 -.247E+02
   0.374E+02 -.309E+03 -.684E+01   -.562E+02 0.316E+03 -.947E+01   0.188E+02 -.729E+01 0.164E+02
   -.445E+03 -.441E+02 0.140E+03   0.467E+03 0.475E+02 -.149E+03   -.221E+02 -.339E+01 0.911E+01
   0.277E+03 -.290E+03 -.137E+03   -.314E+03 0.300E+03 0.138E+03   0.370E+02 -.101E+02 -.424E+00
   0.256E+01 -.347E+03 0.173E+03   -.190E+02 0.361E+03 -.200E+03   0.165E+02 -.141E+02 0.274E+02
   -.415E+03 0.529E+02 -.147E+03   0.443E+03 -.392E+02 0.148E+03   -.281E+02 -.137E+02 -.880E+00
   -.395E+03 0.421E+02 -.641E+02   0.423E+03 -.235E+02 0.540E+02   -.285E+02 -.186E+02 0.101E+02
   0.338E+03 0.298E+03 -.147E+03   -.340E+03 -.329E+03 0.143E+03   0.118E+01 0.317E+02 0.328E+01
   0.152E+03 0.211E+03 -.229E+02   -.139E+03 -.230E+03 0.103E+02   -.134E+02 0.189E+02 0.126E+02
   0.381E+02 0.114E+03 0.245E+03   -.336E+02 -.110E+03 -.260E+03   -.450E+01 -.381E+01 0.148E+02
   0.843E+02 -.338E+03 -.233E+03   -.635E+02 0.361E+03 0.245E+03   -.209E+02 -.232E+02 -.121E+02
   -.852E+02 -.298E+03 -.393E+03   0.899E+02 0.311E+03 0.415E+03   -.479E+01 -.131E+02 -.217E+02
   0.212E+03 0.162E+03 -.286E+03   -.238E+03 -.148E+03 0.308E+03   0.258E+02 -.132E+02 -.217E+02
   0.913E+01 0.219E+03 0.305E+03   -.326E+02 -.230E+03 -.329E+03   0.235E+02 0.110E+02 0.245E+02
   0.111E+02 -.206E+03 0.372E+03   -.920E+01 0.202E+03 -.402E+03   -.188E+01 0.368E+01 0.300E+02
   0.966E+02 0.244E+03 -.477E+03   -.103E+03 -.239E+03 0.507E+03   0.676E+01 -.430E+01 -.306E+02
   -.912E+02 0.335E+03 0.253E+03   0.709E+02 -.358E+03 -.264E+03   0.203E+02 0.231E+02 0.112E+02
   0.208E+03 -.226E+02 -.368E+03   -.215E+03 0.307E+02 0.387E+03   0.717E+01 -.808E+01 -.189E+02
   -.193E+03 0.380E+02 0.404E+03   0.200E+03 -.469E+02 -.424E+03   -.662E+01 0.893E+01 0.202E+02
   -.279E+03 -.223E+03 0.350E+03   0.303E+03 0.209E+03 -.371E+03   -.242E+02 0.135E+02 0.215E+02
   -.414E+01 -.290E+03 -.373E+03   0.287E+02 0.300E+03 0.397E+03   -.246E+02 -.100E+02 -.240E+02
   0.103E+03 0.395E+03 0.462E+03   -.110E+03 -.407E+03 -.482E+03   0.729E+01 0.111E+02 0.204E+02
   0.256E+03 -.475E+02 0.270E+03   -.256E+03 0.735E+02 -.285E+03   0.644E+00 -.260E+02 0.146E+02
   -.161E+03 0.199E+02 -.290E+03   0.156E+03 -.428E+02 0.312E+03   0.527E+01 0.229E+02 -.220E+02
   0.248E+03 -.695E+02 0.341E+03   -.240E+03 0.910E+02 -.362E+03   -.742E+01 -.216E+02 0.205E+02
   0.123E+03 0.114E+03 0.386E+03   -.114E+03 -.108E+03 -.408E+03   -.915E+01 -.600E+01 0.223E+02
   -.121E+03 -.111E+03 -.381E+03   0.112E+03 0.105E+03 0.405E+03   0.906E+01 0.633E+01 -.237E+02
   -.335E+03 0.881E+02 -.354E+03   0.334E+03 -.114E+03 0.369E+03   0.330E+00 0.257E+02 -.152E+02
   0.308E+03 -.338E+03 -.103E+03   -.333E+03 0.359E+03 0.943E+02   0.248E+02 -.211E+02 0.892E+01
   0.164E+03 -.433E+03 0.430E+02   -.169E+03 0.454E+03 -.456E+02   0.579E+01 -.219E+02 0.262E+01
   0.132E+03 0.270E+03 -.397E+02   -.135E+03 -.283E+03 0.176E+02   0.286E+01 0.139E+02 0.221E+02
   -.213E+03 -.168E+02 -.190E+03   0.217E+03 0.166E+02 0.185E+03   -.422E+01 0.161E+00 0.460E+01
   0.262E+03 0.354E+03 -.124E+03   -.273E+03 -.361E+03 0.101E+03   0.116E+02 0.710E+01 0.235E+02
   0.320E+03 0.338E+03 0.112E+03   -.337E+03 -.352E+03 -.122E+03   0.165E+02 0.141E+02 0.972E+01
   -.307E+03 0.400E+02 -.839E+02   0.329E+03 -.408E+02 0.604E+02   -.217E+02 0.812E+00 0.235E+02
   -.505E+03 -.609E+02 -.722E+02   0.529E+03 0.675E+02 0.501E+02   -.240E+02 -.661E+01 0.222E+02
   0.137E+03 -.342E+03 -.607E+02   -.146E+03 0.352E+03 0.338E+02   0.832E+01 -.965E+01 0.270E+02
   0.386E+03 0.596E+02 0.463E+02   -.409E+03 -.686E+02 -.235E+02   0.235E+02 0.902E+01 -.229E+02
   -.746E+02 0.213E+03 0.343E+02   0.800E+02 -.218E+03 -.750E+01   -.540E+01 0.480E+01 -.269E+02
   0.460E+03 -.116E+01 0.137E+03   -.482E+03 0.235E+01 -.128E+03   0.215E+02 -.120E+01 -.927E+01
   0.332E+03 -.335E+02 0.115E+03   -.356E+03 0.354E+02 -.935E+02   0.243E+02 -.190E+01 -.218E+02
   -.321E+03 0.317E+03 0.137E+03   0.346E+03 -.337E+03 -.129E+03   -.250E+02 0.194E+02 -.844E+01
   -.233E+03 0.543E+03 -.614E+02   0.241E+03 -.564E+03 0.657E+02   -.737E+01 0.214E+02 -.431E+01
   -.165E+03 -.197E+03 0.846E+02   0.175E+03 0.200E+03 -.597E+02   -.104E+02 -.275E+01 -.250E+02
   -.318E+03 -.326E+03 -.801E+02   0.335E+03 0.338E+03 0.898E+02   -.173E+02 -.130E+02 -.974E+01
   -.193E+03 -.377E+03 0.273E+02   0.196E+03 0.392E+03 -.513E+01   -.397E+01 -.158E+02 -.223E+02
 -----------------------------------------------------------------------------------------------
   -.822E+01 -.129E+01 0.125E+02   -.165E-11 -.398E-12 -.663E-12   0.813E+01 0.110E+01 -.132E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74015      3.66632      4.63693        -0.003758      0.000644      0.006188
     -1.19809      2.59794     12.86034         0.008874      0.013235     -0.002205
      8.09129      9.16358      1.55131         0.018148     -0.003995     -0.010542
      3.02380      7.83005      7.94999         0.006666      0.013584     -0.019457
      4.04045      3.96192      6.42677        -0.028210      0.005718      0.013775
     -1.16699     10.39739     11.26260         0.008900      0.010815      0.006205
      4.86725      9.09994      1.40933        -0.005061     -0.008878      0.002805
      8.07242      1.30951      3.24103         0.021753     -0.000244     -0.011373
      2.02776      2.63473     12.99574        -0.001399     -0.009001     -0.015565
     -3.59336     11.58462     12.98925        -0.007037     -0.020561      0.007723
      5.41440      8.92691     12.82495        -0.003617      0.001420      0.004093
      1.47914      2.81257      1.58222        -0.000458     -0.002461     -0.001804
     10.47213      0.16723      1.42073        -0.000798     -0.005430      0.003787
     -1.35757      5.20883      7.98663        -0.000348     -0.006465     -0.003389
      9.60741      3.96290      3.35161         0.003963     -0.003398     -0.005159
      5.02021      1.15821      3.37708         0.001712     -0.003371     -0.000677
      1.79861      5.09712     11.20122        -0.004630     -0.002514     -0.005737
      8.41681      1.07623      6.30138         0.000963     -0.002241      0.002036
     -1.48322     10.66127      8.20790        -0.000507      0.000039      0.007389
      5.12397      6.66245      3.25230         0.007315     -0.004465      0.016270
      1.83111     10.58679     11.12017        -0.003542      0.003907      0.002782
     -2.66266      7.77909     11.11466        -0.001839      0.019370     -0.013019
      8.38353      6.53134      6.41423         0.000096      0.007054      0.003560
     -1.30963      5.05445     11.17644        -0.008537      0.007278     -0.000063
      5.30432      1.26944      6.59217         0.008973      0.000905      0.005598
      5.33363      6.69093      6.48921        -0.000771      0.001591     -0.003919
     -2.87807      7.84019      8.05299        -0.011265      0.003098      0.003370
      3.57431      3.93713      3.36112         0.014855      0.004588      0.010720
      3.26421      7.84615     11.11466        -0.002523     -0.000743     -0.009260
      9.88361      3.87325      6.40425        -0.001577     -0.014198      0.003044
     -4.05263     11.83297      1.69312         0.007255     -0.012655     -0.015398
      1.69512      5.11020      7.94409         0.007262     -0.003491     -0.001873
      1.60039     10.45533      7.89196         0.004816      0.013529     -0.013905
     -5.02257      8.95821     12.94508         0.010026      0.009589     -0.002904
      8.24249      6.69764      3.24579         0.001532      0.001098      0.001965
     10.91674     -0.07562     12.75290         0.005013     -0.000409     -0.009481
     11.91555      2.78545      1.44892        -0.012750      0.004251      0.006390
     11.86915      1.27601      1.56032        -0.000166     -0.000889      0.004110
     -1.28146      8.77484     11.05658        -0.000937      0.000819     -0.003386
      0.11409      5.35174     11.61485        -0.003933      0.001717     -0.003022
     -1.69972      6.89280      7.72628        -0.023864     -0.007409     -0.014852
      2.16679      6.53135      7.46346         0.002925     -0.001492     -0.001685
      6.78340      1.43467      6.88398         0.003493     -0.007966      0.001787
      5.19687     10.63287     12.42336         0.001477     -0.000139     -0.004888
      6.52527      9.22861      1.55444        -0.001204      0.002839     -0.002368
     -4.97703     10.46355     12.79922        -0.003895     -0.000580     -0.005974
      8.16393      2.98300      3.47984        -0.001022      0.003110     -0.007378
      4.78979      5.31597      6.98228        -0.003796     -0.000144     -0.004488
      4.41179      2.75071      2.94552        -0.004223     -0.001109     -0.000856
      2.43826      9.00443     11.60368        -0.000459     -0.001838      0.001734
      0.13445     10.29186      7.55972         0.003269      0.002123      0.007003
      8.73484      4.85525      6.71269         0.021460      0.009308      0.018478
      0.36654      2.52963     12.87790        -0.002834     -0.000918      0.002553
      1.68325      1.13044      2.08162         0.005334     -0.002673      0.003708
      6.80989      6.39178      2.84347        -0.000318     -0.002147      0.007564
     10.88345      3.49086      2.29477        -0.001806      0.002827      0.004851
     -2.23578     10.82947     12.36052         0.001875      0.000060      0.002452
     -1.78327      3.72139     11.83057        -0.000109      0.005154      0.002318
     11.07769      4.18306      7.30094         0.014824     -0.022928     -0.006199
      4.49376      7.75270      7.25744         0.001183     -0.002425      0.008949
      4.67193      0.16096      7.39556        -0.000977      0.002324      0.000101
      4.72248      7.99304     11.48748        -0.002360     -0.004631      0.002582
      4.43021      7.95918      2.44351         0.005688     -0.003717     -0.001898
      3.79941      0.02242      2.87706         0.001494     -0.003850     -0.002303
     -4.04324      7.52380      7.11625        -0.019403      0.023446     -0.001623
      2.48593      3.78276     11.98091        -0.001932     -0.003620      0.000731
      2.15592      3.82381      2.85945         0.004782      0.004827      0.001863
      3.10310     11.71492     11.53074        -0.001795      0.000483      0.002041
      8.70031      8.00385      2.53885        -0.003258     -0.000896      0.001105
      2.25259     11.59609      7.14450         0.003170      0.001431     -0.003665
      2.61050      4.07716      7.27746        -0.002216     -0.004651      0.001678
     -4.00931      8.21162     12.12058        -0.000651     -0.003522     -0.002184
      9.15918      0.96568      2.13831        -0.007372     -0.003394     -0.000162
     -0.21491      3.25207      1.65742        -0.004718     -0.003717     -0.000968
      0.30436     10.82846     11.75928        -0.000957      0.000642     -0.001404
     -2.26153      6.13365     11.62841         0.000975      0.014873     -0.009507
      0.29167      4.91188      7.43464        -0.001351      0.008780      0.004231
      2.30779      9.13661      7.36577        -0.001220     -0.001145      0.002989
      4.61212      2.60380      7.07943         0.005995      0.001179     -0.002037
      7.10151      8.49024     12.75720         0.001670     -0.003867      0.000753
      4.23192     10.49584      1.82673        -0.001907     -0.001652      0.004295
      2.63179      1.23858     12.55048        -0.002879     -0.003260      0.002168
      9.17197      5.58284      2.81672         0.002296      0.001269     -0.000042
      6.74596      6.85151      6.96947        -0.001538     -0.008661      0.001922
      6.58251      0.95259      2.77279        -0.000535     -0.002387      0.002987
     -2.45585      9.27187      7.79269         0.002160      0.000049     -0.005468
      2.69572      6.53566     11.57803         0.001586     -0.000863      0.005579
      4.22031      5.22272      2.92368         0.001810      0.005963      0.009280
     11.70047      1.23988     12.45212        -0.002276      0.000443     -0.002104
     -4.82369     10.51117      2.00887        -0.000655     -0.001967      0.003154
      9.41932      2.45817      6.69273        -0.006365     -0.003853      0.007919
     11.68118      3.04004     14.42690        -0.000345     -0.001950      0.000901
     -1.46069     11.09940      9.83036        -0.003640      0.001272      0.000625
     -1.37479      4.81932      9.67407        -0.002935      0.004114      0.000628
      3.21305      7.83409      9.53045        -0.002552     -0.005490      0.002297
      4.97653      1.10518      5.12885        -0.001240     -0.002065      0.003934
      4.71348      8.56104     14.33275        -0.000473      0.003521      0.000622
     -3.51199     11.79153      0.29147        -0.003681     -0.006093     -0.005795
     10.32238      4.05917      4.95123        -0.004588     -0.003732      0.002583
      5.10046      6.87470      5.02202        -0.005339      0.009409      0.000541
     -3.33809      7.60752      9.48750        -0.008760      0.007539     -0.004796
      1.83352      5.02113      9.43251         0.000642      0.002636      0.001649
      3.43000      3.97276      4.93443        -0.002266     -0.006254      0.002043
     10.31361     -0.01106     14.13368         0.006877     -0.002539     -0.002367
     -4.79053      8.75041     -0.01684        -0.001613     -0.000084      0.000472
      8.41629      0.64212      4.66724         0.005829      0.002532      0.002206
      1.88758     10.53200      9.36527         0.006094      0.001786     -0.001707
      2.19678      3.13952      0.07798        -0.000266     -0.001441      0.000580
      8.36490      6.96648      4.73755         0.004221     -0.001711      0.001188
 -----------------------------------------------------------------------------------
    total drift:                               -0.093236     -0.189851     -0.667336


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54568589 eV

  energy  without entropy=    -1007.54568589  energy(sigma->0) =    -1007.54568589
 
 d Force = 0.1878335E-05[-0.855E-05, 0.123E-04]  d Energy = 0.2716109E-04-0.253E-04
 d Force = 0.6357158E-01[ 0.636E-01, 0.636E-01]  d Ewald  = 0.6721451E-01-0.364E-02


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


    POTLOK:  cpu time      2.3051: real time      2.3136


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


 stress matrix after NEB project (eV)
     -0.13350      0.04806      0.02649
      0.04829     -0.24254     -0.01338
      0.02622     -0.01579     -0.22793
  FORCES: max atom, RMS     0.031910    0.011462
  FORCE total and by dimension    0.119670    0.028210
  Stress total and by dimension    0.367503    0.242536


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


    WAVPRE:  cpu time      0.0198: real time      0.0200
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46413.33 KBytes
  max/ min on nodes  :       1729.95       1036.73

    ORTHCH:  cpu time      0.1699: real time      0.1706
    POTLOK:  cpu time      2.3489: real time      2.3549
    EDDIAG:  cpu time      0.4990: real time      0.5002
    CHARGE:  cpu time      0.1498: real time      0.1505
     LOOP+:  cpu time     50.2849: real time     50.4246


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8761: real time      1.8810
    TRIAL :  cpu time      1.9057: real time      1.9110
    CORREC:  cpu time      3.2588: real time      3.2676
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6695: real time      7.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9873940E-05  (-0.9207759E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2350854 magnetization       0.0256264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86242253
  Ewald energy   TEWEN  =     -2611.04430713
  -Hartree energ DENC   =    -66952.33886667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88055927
  PAW double counting   =     84650.48282022   -92084.05297402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.61218592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54569012 eV

  energy without entropy =    -1007.54569012  energy(sigma->0) =    -1007.54569012


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




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


    POTLOK:  cpu time      0.5432: real time      0.5448
    SETDIJ:  cpu time      1.8547: real time      1.8595
    TRIAL :  cpu time      1.8478: real time      1.8532
    CORREC:  cpu time      3.3076: real time      3.3164
    EDDIAG:  cpu time      0.5721: real time      0.5734
    CHARGE:  cpu time      0.1930: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time      8.3196: real time      8.3423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9822150E-05  (-0.4362261E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2350321 magnetization       0.0255880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86242253
  Ewald energy   TEWEN  =     -2611.04430713
  -Hartree energ DENC   =    -66952.36113001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88156660
  PAW double counting   =     84650.50777221   -92084.09235994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.57650581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54569994 eV

  energy without entropy =    -1007.54569994  energy(sigma->0) =    -1007.54569994


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


  average scaling for gradient   0.8565


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0406       2 -53.6059       3 -53.6451       4 -54.8408       5 -54.7696
       6 -50.8938       7 -51.6883       8 -51.6319       9 -51.5970      10-104.3143
      11-105.2994      12-105.2877      13-104.6026      14-106.1757      15-105.7818
      16-105.3589      17-105.5802      18-105.4528      19-105.1865      20-105.6849
      21-105.1324      22-105.1552      23-106.1923      24 -85.2623      25 -85.3356
      26 -86.3314      27 -84.8740      28 -85.3767      29 -85.3897      30 -85.0761
      31 -84.9556      32 -86.1850      33 -85.3813      34 -84.8878      35 -85.4416
      36 -84.9430      37 -85.0275      38-124.9322      39-123.2179      40-125.3826
      41-125.2843      42-127.1311      43-125.4227      44-125.0628      45-124.9233
      46-124.7782      47-124.7196      48-127.1196      49-125.4712      50-125.3262
      51-125.3692      52-125.4505      53-124.8799      54-125.0890      55-125.5564
      56-125.3311      57-122.9468      58-126.1258      59-125.4365      60-127.0750
      61-125.2317      62-125.3081      63-123.6435      64-125.0638      65-125.2918
      66-123.6155      67-125.2489      68-124.9962      69-126.2256      70-125.3658
      71-126.6362      72-125.0918      73-123.4810      74-125.1587      75-123.0999
      76-125.1829      77-126.0658      78-126.6498      79-126.5044      80-125.0789
      81-123.3639      82-123.2106      83-125.4573      84-126.1801      85-123.5900
      86-125.0585      87-125.4357      88-125.4912      89-125.9890      90-126.0093
      91-125.2597      92-125.9742      93-123.1533      94-125.5510      95-126.8357
      96-125.4555      97-123.5424      98-124.8597      99-125.2320     100-126.1978
     101-124.9428     102-126.0898     103-126.6613     104-124.9035     105-125.9214
     106-123.6118     107-125.4530     108-123.5252     109-125.6824
 
 
 
 E-fermi :   0.4241     XC(G=0):  -6.5737     alpha+bet : -6.0629

 Fermi energy:         0.4240627175

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7921      1.00000
      2    -140.7363      1.00000
      3    -139.5922      1.00000
      4    -139.5494      1.00000
      5    -137.6230      1.00000
      6    -137.5642      1.00000
      7    -137.5312      1.00000
      8    -136.8245      1.00000
      9    -114.3800      1.00000
     10    -107.0160      1.00000
     11    -107.0001      1.00000
     12    -106.6077      1.00000
     13    -106.5101      1.00000
     14    -106.4030      1.00000
     15    -106.2763      1.00000
     16    -106.1814      1.00000
     17    -106.1241      1.00000
     18    -106.1113      1.00000
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    520       9.8782      0.00000
 Fermi energy:         0.4240627175

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7920      1.00000
      2    -140.7299      1.00000
      3    -139.5922      1.00000
      4    -139.5494      1.00000
      5    -137.6229      1.00000
      6    -137.5642      1.00000
      7    -137.5312      1.00000
      8    -136.8245      1.00000
      9    -114.3692      1.00000
     10    -107.0160      1.00000
     11    -107.0001      1.00000
     12    -106.6074      1.00000
     13    -106.5102      1.00000
     14    -106.4030      1.00000
     15    -106.2764      1.00000
     16    -106.1814      1.00000
     17    -106.1241      1.00000
     18    -106.1113      1.00000
     19    -106.0103      1.00000
     20    -105.9802      1.00000
     21    -105.9538      1.00000
     22    -105.4246      1.00000
     23    -105.1356      1.00000
     24     -95.0264      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9660      1.00000
     28     -94.9539      1.00000
     29     -94.9350      1.00000
     30     -93.8231      1.00000
     31     -93.8164      1.00000
     32     -93.7891      1.00000
     33     -93.7806      1.00000
     34     -93.7773      1.00000
     35     -93.7459      1.00000
     36     -91.8931      1.00000
     37     -91.8174      1.00000
     38     -91.8154      1.00000
     39     -91.8109      1.00000
     40     -91.7995      1.00000
     41     -91.7656      1.00000
     42     -91.7571      1.00000
     43     -91.7232      1.00000
     44     -91.7174      1.00000
     45     -91.0502      1.00000
     46     -91.0364      1.00000
     47     -91.0317      1.00000
     48     -70.3012      1.00000
     49     -70.2796      1.00000
     50     -70.2023      1.00000
     51     -66.7660      1.00000
     52     -66.7463      1.00000
     53     -66.7400      1.00000
     54     -66.7303      1.00000
     55     -66.7213      1.00000
     56     -66.7197      1.00000
     57     -66.3521      1.00000
     58     -66.3406      1.00000
     59     -66.3142      1.00000
     60     -66.2819      1.00000
     61     -66.2444      1.00000
     62     -66.1879      1.00000
     63     -66.1752      1.00000
     64     -66.1364      1.00000
     65     -66.0831      1.00000
     66     -66.0326      1.00000
     67     -66.0112      1.00000
     68     -65.9713      1.00000
     69     -65.9443      1.00000
     70     -65.9258      1.00000
     71     -65.8763      1.00000
     72     -65.8647      1.00000
     73     -65.8633      1.00000
     74     -65.8600      1.00000
     75     -65.8505      1.00000
     76     -65.8177      1.00000
     77     -65.8042      1.00000
     78     -65.7723      1.00000
     79     -65.7462      1.00000
     80     -65.7314      1.00000
     81     -65.7249      1.00000
     82     -65.7194      1.00000
     83     -65.7025      1.00000
     84     -65.6962      1.00000
     85     -65.6673      1.00000
     86     -65.6240      1.00000
     87     -65.1933      1.00000
     88     -65.1580      1.00000
     89     -65.1075      1.00000
     90     -64.9066      1.00000
     91     -64.8704      1.00000
     92     -64.8150      1.00000
     93     -25.9063      1.00000
     94     -25.5107      1.00000
     95     -25.0274      1.00000
     96     -24.8875      1.00000
     97     -24.8375      1.00000
     98     -24.7581      1.00000
     99     -24.7172      1.00000
    100     -24.6918      1.00000
    101     -24.4661      1.00000
    102     -24.4327      1.00000
    103     -24.3309      1.00000
    104     -24.2793      1.00000
    105     -24.2378      1.00000
    106     -24.1183      1.00000
    107     -24.0387      1.00000
    108     -23.5271      1.00000
    109     -23.4627      1.00000
    110     -23.1150      1.00000
    111     -22.9859      1.00000
    112     -22.9636      1.00000
    113     -22.9142      1.00000
    114     -22.9038      1.00000
    115     -22.8331      1.00000
    116     -22.8117      1.00000
    117     -22.7751      1.00000
    118     -22.7039      1.00000
    119     -22.4149      1.00000
    120     -22.3802      1.00000
    121     -22.2722      1.00000
    122     -22.2503      1.00000
    123     -22.2206      1.00000
    124     -22.1952      1.00000
    125     -22.1619      1.00000
    126     -22.1315      1.00000
    127     -22.1292      1.00000
    128     -22.1178      1.00000
    129     -22.0907      1.00000
    130     -22.0685      1.00000
    131     -22.0014      1.00000
    132     -21.9705      1.00000
    133     -21.9487      1.00000
    134     -21.9392      1.00000
    135     -21.8882      1.00000
    136     -21.8801      1.00000
    137     -21.8652      1.00000
    138     -21.7869      1.00000
    139     -21.7572      1.00000
    140     -21.7433      1.00000
    141     -21.7373      1.00000
    142     -21.6888      1.00000
    143     -21.6808      1.00000
    144     -21.6724      1.00000
    145     -21.6444      1.00000
    146     -21.6208      1.00000
    147     -21.6029      1.00000
    148     -21.5456      1.00000
    149     -21.5137      1.00000
    150     -21.4532      1.00000
    151     -21.2869      1.00000
    152     -20.4785      1.00000
    153     -20.4201      1.00000
    154     -20.3800      1.00000
    155     -20.2225      1.00000
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    157     -19.7840      1.00000
    158     -19.7649      1.00000
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    160     -19.5625      1.00000
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    165     -14.4198      1.00000
    166     -13.5674      1.00000
    167     -13.1733      1.00000
    168     -13.1238      1.00000
    169     -12.9776      1.00000
    170     -12.5775      1.00000
    171     -12.3883      1.00000
    172     -12.3095      1.00000
    173     -12.0353      1.00000
    174     -11.9074      1.00000
    175     -11.8713      1.00000
    176     -11.6685      1.00000
    177     -11.6198      1.00000
    178     -11.5468      1.00000
    179     -11.4132      1.00000
    180     -10.9742      1.00000
    181     -10.8888      1.00000
    182     -10.6250      1.00000
    183     -10.4049      1.00000
    184     -10.3863      1.00000
    185     -10.2908      1.00000
    186     -10.1984      1.00000
    187     -10.1206      1.00000
    188      -9.9429      1.00000
    189      -9.8735      1.00000
    190      -9.8502      1.00000
    191      -9.7364      1.00000
    192      -9.6859      1.00000
    193      -9.6321      1.00000
    194      -9.5681      1.00000
    195      -9.5255      1.00000
    196      -9.4970      1.00000
    197      -9.4365      1.00000
    198      -9.4255      1.00000
    199      -9.3412      1.00000
    200      -9.2814      1.00000
    201      -9.2745      1.00000
    202      -9.1677      1.00000
    203      -9.0816      1.00000
    204      -9.0412      1.00000
    205      -8.9700      1.00000
    206      -8.8836      1.00000
    207      -8.8474      1.00000
    208      -8.8316      1.00000
    209      -8.7719      1.00000
    210      -8.7080      1.00000
    211      -8.6878      1.00000
    212      -8.6484      1.00000
    213      -8.5738      1.00000
    214      -8.5386      1.00000
    215      -8.4868      1.00000
    216      -8.4711      1.00000
    217      -8.4212      1.00000
    218      -8.3656      1.00000
    219      -8.3262      1.00000
    220      -8.3221      1.00000
    221      -8.2518      1.00000
    222      -8.1988      1.00000
    223      -8.1461      1.00000
    224      -8.0671      1.00000
    225      -7.8714      1.00000
    226      -7.7265      1.00000
    227      -7.6329      1.00000
    228      -7.4856      1.00000
    229      -7.4160      1.00000
    230      -7.3227      1.00000
    231      -7.3021      1.00000
    232      -7.1153      1.00000
    233      -6.9841      1.00000
    234      -6.9632      1.00000
    235      -6.9236      1.00000
    236      -6.8757      1.00000
    237      -6.8558      1.00000
    238      -6.7644      1.00000
    239      -6.6827      1.00000
    240      -6.6619      1.00000
    241      -6.6298      1.00000
    242      -6.5993      1.00000
    243      -6.5521      1.00000
    244      -6.5477      1.00000
    245      -6.5072      1.00000
    246      -6.5029      1.00000
    247      -6.4562      1.00000
    248      -6.4336      1.00000
    249      -6.3905      1.00000
    250      -6.3574      1.00000
    251      -6.3468      1.00000
    252      -6.3230      1.00000
    253      -6.2947      1.00000
    254      -6.2362      1.00000
    255      -6.2306      1.00000
    256      -6.1617      1.00000
    257      -6.1129      1.00000
    258      -6.0824      1.00000
    259      -6.0604      1.00000
    260      -6.0222      1.00000
    261      -6.0115      1.00000
    262      -5.9815      1.00000
    263      -5.9581      1.00000
    264      -5.9403      1.00000
    265      -5.9283      1.00000
    266      -5.8997      1.00000
    267      -5.8534      1.00000
    268      -5.8428      1.00000
    269      -5.8110      1.00000
    270      -5.8059      1.00000
    271      -5.7590      1.00000
    272      -5.7381      1.00000
    273      -5.7319      1.00000
    274      -5.6637      1.00000
    275      -5.6496      1.00000
    276      -5.6240      1.00000
    277      -5.6089      1.00000
    278      -5.6004      1.00000
    279      -5.5768      1.00000
    280      -5.5613      1.00000
    281      -5.5440      1.00000
    282      -5.5219      1.00000
    283      -5.4800      1.00000
    284      -5.4451      1.00000
    285      -5.4103      1.00000
    286      -5.3680      1.00000
    287      -5.3606      1.00000
    288      -5.3285      1.00000
    289      -5.3260      1.00000
    290      -5.2681      1.00000
    291      -5.2473      1.00000
    292      -5.2121      1.00000
    293      -5.1916      1.00000
    294      -5.1751      1.00000
    295      -5.1335      1.00000
    296      -5.1255      1.00000
    297      -5.1100      1.00000
    298      -5.0888      1.00000
    299      -5.0699      1.00000
    300      -5.0658      1.00000
    301      -5.0377      1.00000
    302      -5.0032      1.00000
    303      -4.9885      1.00000
    304      -4.9777      1.00000
    305      -4.9288      1.00000
    306      -4.9118      1.00000
    307      -4.8780      1.00000
    308      -4.8557      1.00000
    309      -4.8207      1.00000
    310      -4.7757      1.00000
    311      -4.7592      1.00000
    312      -4.6064      1.00000
    313      -4.5531      1.00000
    314      -4.5343      1.00000
    315      -4.4799      1.00000
    316      -4.4364      1.00000
    317      -4.4061      1.00000
    318      -4.3877      1.00000
    319      -4.3636      1.00000
    320      -4.3244      1.00000
    321      -4.2420      1.00000
    322      -4.2260      1.00000
    323      -4.1985      1.00000
    324      -4.1602      1.00000
    325      -4.1156      1.00000
    326      -4.0701      1.00000
    327      -4.0689      1.00000
    328      -4.0499      1.00000
    329      -4.0409      1.00000
    330      -4.0090      1.00000
    331      -3.9908      1.00000
    332      -3.9691      1.00000
    333      -3.9246      1.00000
    334      -3.8916      1.00000
    335      -3.8756      1.00000
    336      -3.8595      1.00000
    337      -3.8414      1.00000
    338      -3.8328      1.00000
    339      -3.8007      1.00000
    340      -3.7706      1.00000
    341      -3.7283      1.00000
    342      -3.7096      1.00000
    343      -3.6797      1.00000
    344      -3.6512      1.00000
    345      -3.6336      1.00000
    346      -3.5883      1.00000
    347      -3.5745      1.00000
    348      -3.5524      1.00000
    349      -3.5378      1.00000
    350      -3.5064      1.00000
    351      -3.4912      1.00000
    352      -3.4793      1.00000
    353      -3.4536      1.00000
    354      -3.4329      1.00000
    355      -3.4153      1.00000
    356      -3.3994      1.00000
    357      -3.3687      1.00000
    358      -3.3402      1.00000
    359      -3.3252      1.00000
    360      -3.2986      1.00000
    361      -3.2767      1.00000
    362      -3.2439      1.00000
    363      -3.2103      1.00000
    364      -3.1711      1.00000
    365      -3.1423      1.00000
    366      -3.1195      1.00000
    367      -2.8602      1.00000
    368      -2.8399      1.00000
    369      -2.8191      1.00000
    370      -2.7391      1.00000
    371      -2.7268      1.00000
    372      -2.6548      1.00000
    373      -2.4947      1.00000
    374      -2.4502      1.00000
    375      -2.3145      1.00000
    376      -2.1985      1.00000
    377      -2.1858      1.00000
    378      -1.9647      1.00000
    379      -1.8864      1.00000
    380      -1.8418      1.00000
    381      -0.8395      1.00000
    382      -0.8309      1.00000
    383      -0.7836      1.00000
    384      -0.6243      1.00000
    385      -0.4589      1.00000
    386       1.6357      0.00000
    387       3.5457      0.00000
    388       4.1036      0.00000
    389       4.2908      0.00000
    390       4.4435      0.00000
    391       4.6820      0.00000
    392       4.7558      0.00000
    393       4.8623      0.00000
    394       4.9886      0.00000
    395       5.3013      0.00000
    396       5.3566      0.00000
    397       5.4042      0.00000
    398       5.4495      0.00000
    399       5.5172      0.00000
    400       5.5620      0.00000
    401       5.5813      0.00000
    402       5.6517      0.00000
    403       5.6805      0.00000
    404       5.7561      0.00000
    405       5.8251      0.00000
    406       5.8623      0.00000
    407       5.9112      0.00000
    408       5.9581      0.00000
    409       6.0059      0.00000
    410       6.0217      0.00000
    411       6.0749      0.00000
    412       6.2100      0.00000
    413       6.2934      0.00000
    414       6.3420      0.00000
    415       6.3911      0.00000
    416       6.4373      0.00000
    417       6.5156      0.00000
    418       6.5333      0.00000
    419       6.5558      0.00000
    420       6.5787      0.00000
    421       6.6865      0.00000
    422       6.7012      0.00000
    423       6.7403      0.00000
    424       6.8099      0.00000
    425       6.8772      0.00000
    426       6.8930      0.00000
    427       6.9264      0.00000
    428       6.9540      0.00000
    429       6.9888      0.00000
    430       6.9997      0.00000
    431       7.0326      0.00000
    432       7.0635      0.00000
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    447       7.4579      0.00000
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    450       7.5466      0.00000
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    452       7.6055      0.00000
    453       7.6393      0.00000
    454       7.6512      0.00000
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    456       7.7181      0.00000
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    480       8.3141      0.00000
    481       8.3865      0.00000
    482       8.4107      0.00000
    483       8.4186      0.00000
    484       8.4678      0.00000
    485       8.5341      0.00000
    486       8.5547      0.00000
    487       8.5600      0.00000
    488       8.5959      0.00000
    489       8.6235      0.00000
    490       8.6846      0.00000
    491       8.7134      0.00000
    492       8.7203      0.00000
    493       8.7521      0.00000
    494       8.8106      0.00000
    495       8.8313      0.00000
    496       8.8570      0.00000
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    499       8.9625      0.00000
    500       8.9807      0.00000
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    505       9.1754      0.00000
    506       9.2053      0.00000
    507       9.2621      0.00000
    508       9.2872      0.00000
    509       9.3222      0.00000
    510       9.3443      0.00000
    511       9.4030      0.00000
    512       9.4601      0.00000
    513       9.4848      0.00000
    514       9.5156      0.00000
    515       9.5730      0.00000
    516       9.6344      0.00000
    517       9.6902      0.00000
    518       9.7602      0.00000
    519       9.7946      0.00000
    520       9.8177      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.943  16.137 -16.354  -0.016  -0.039   0.047  -0.013  -0.034
 16.137   3.727  -6.568  -0.001   0.000  -0.002  -0.002  -0.002
-16.354  -6.568  15.453  -0.000  -0.002   0.004  -0.003  -0.006
 -0.016  -0.001  -0.000 -73.569   0.013  -0.034 -64.139   0.013
 -0.039   0.000  -0.002   0.013 -73.482  -0.003   0.013 -64.063
  0.047  -0.002   0.004  -0.034  -0.003 -73.509  -0.031  -0.008
 -0.013  -0.002  -0.003 -64.139   0.013  -0.031 -55.971   0.012
 -0.034  -0.002  -0.006   0.013 -64.063  -0.008   0.012 -55.905
  0.040   0.001   0.008  -0.031  -0.008 -64.083  -0.028  -0.010
  0.007   0.010  -0.024   8.413  -0.008   0.003   4.875  -0.013
  0.004   0.017  -0.042  -0.008   8.436   0.037  -0.013   4.889
 -0.000  -0.019   0.046   0.003   0.037   8.404   0.010   0.044
 -0.040  -0.004  -0.010   0.029  -0.001  -0.009   0.027   0.001
  0.017   0.005   0.008  -0.023  -0.006  -0.001  -0.021  -0.006
  0.035  -0.006   0.010   0.006  -0.028  -0.018   0.005  -0.025
 -0.011  -0.020  -0.002  -0.001   0.028  -0.023   0.001   0.028
  0.036   0.004   0.006   0.007  -0.000   0.030   0.005  -0.001
  0.009  -0.002   0.062  -0.017   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.012  -0.002   0.007   0.009  -0.002
 -0.032   0.006  -0.001  -0.003   0.017   0.013  -0.001   0.012
 -0.042   0.005   0.107   0.007  -0.008   0.001   0.005  -0.006
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.002  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.009  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.003  -0.003  -0.003   0.006
  0.078   0.042  -0.029  -0.009  -0.014   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.003   0.008  -0.007   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.013   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.024  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.912  16.124 -16.373  -0.025  -0.052   0.058  -0.023  -0.047
 16.124   3.746  -6.502   0.003   0.006  -0.007   0.003   0.006
-16.373  -6.502  15.824  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.529  -0.001  -0.013 -64.112   0.004
 -0.052   0.006  -0.036  -0.001 -73.483   0.009   0.004 -64.066
  0.058  -0.007   0.040  -0.013   0.009 -73.509  -0.016  -0.001
 -0.023   0.003  -0.012 -64.112   0.004  -0.016 -55.950   0.007
 -0.047   0.006  -0.020   0.004 -64.066  -0.001   0.007 -55.907
  0.053  -0.007   0.021  -0.016  -0.001 -64.086  -0.018  -0.006
 -0.018   0.003   0.024   8.421  -0.043   0.045   4.893  -0.048
 -0.034   0.005   0.030  -0.043   8.381   0.083  -0.048   4.845
  0.039  -0.005  -0.043   0.045   0.083   8.351   0.051   0.092
 -0.017  -0.024   0.027   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.025  -0.014   0.008  -0.020  -0.010
  0.022   0.003  -0.007   0.005  -0.029  -0.014   0.004  -0.023
  0.002  -0.042   0.040   0.008   0.038  -0.037   0.007   0.032
  0.014   0.019  -0.019   0.003  -0.006   0.034   0.001  -0.006
 -0.028   0.011   0.064  -0.024  -0.005   0.013  -0.023  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.019   0.011
 -0.013  -0.000  -0.003  -0.003   0.024   0.011  -0.004   0.023
 -0.072   0.020   0.114  -0.005  -0.029   0.026  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.025  -0.006   0.002
  0.070   0.037  -0.020   0.038   0.004  -0.020   0.035   0.004
 -0.067  -0.031   0.017  -0.033  -0.024   0.004  -0.030  -0.023
  0.000  -0.006   0.005   0.007  -0.037  -0.019   0.006  -0.033
  0.134   0.061  -0.034   0.004   0.042  -0.035   0.004   0.039
 -0.056  -0.030   0.016   0.017  -0.001   0.036   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.000   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.006   0.003  -0.002   0.032   0.047  -0.040   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.025   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.002  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.000   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.001  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.094   0.000  -0.026  -0.047   0.035   0.027   0.051  -0.038  -0.002  -0.003   0.003   0.157  -0.131  -0.025   0.267
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.024   0.022
 -0.001  -0.047   0.002   0.254   2.532  -0.528  -0.272  -0.585   0.565   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.074
  0.002   0.035  -0.002  -0.329  -0.528   2.804   0.352   0.565  -0.877  -0.009  -0.014   0.024  -0.064   0.036  -0.023  -0.102
  0.000   0.027  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.026  -0.025
  0.001   0.051  -0.002  -0.272  -0.585   0.565   0.291   0.644  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.081
 -0.002  -0.038   0.002   0.352   0.565  -0.877  -0.377  -0.603   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.001  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.157  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.036   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.032
 -0.000  -0.025  -0.000   0.024  -0.034  -0.023  -0.026   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.022   0.074  -0.102  -0.025  -0.081   0.111   0.001   0.002  -0.003  -0.036   0.032   0.011   1.937
 -0.001  -0.133   0.000  -0.008  -0.022   0.065   0.010   0.024  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.010   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.003  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.019  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.002   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.003
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.534  -0.001  -0.208  -0.329   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.208   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.329   0.000   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.088
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.022
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.057   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.369   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.008  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.057  -0.037  -0.002  -0.002   0.001  -0.008   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.088  -0.094  -0.022  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.052  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  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   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   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      0.0062: real time      0.0062
    FORNL :  cpu time      0.2846: real time      0.2852
    STRESS:  cpu time      3.2789: real time      3.2875
    FORCOR:  cpu time      0.4397: real time      0.4410
    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   986.86242   986.86242   986.86242
  Ewald     519.67075   939.38002 -4070.43778 -1017.58293 -1047.61812 -1565.15487
  Hartree 23509.33582 23987.54350 19455.46955  -937.96552  -904.98216 -1448.49319
  E(xc)   -4580.46536 -4580.21913 -4579.60745    -0.13287    -0.02104    -0.35304
  Local  -39405.33405-40312.56265-30767.08172  1952.99754  1955.66978  3011.39198
  n-local   437.40288   427.42689   421.29265    -0.76597    -2.05118     3.72018
  augment  3756.74523  3758.99970  3760.12749     0.30340    -1.19670     0.75451
  Kinetic 14775.79101 14792.57788 14793.38195     3.17866     0.18644    -1.87874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00870     0.00863     0.00711     0.03231    -0.01298    -0.01317
  in kB       0.00601     0.00596     0.00491     0.02232    -0.00897    -0.00910
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.51
      direct lattice vectors                 reciprocal lattice vectors
    13.517173729  0.043779369  0.116283512     0.073845955  0.041886417 -0.000192359
    -6.720496542 11.847488176 -0.169750215    -0.000280336  0.084259443  0.000864525
     0.121588582 -0.147956397 14.459740784    -0.000597151  0.000652319  0.069169229

  length of vectors
    13.517744786 13.621925891 14.461008900     0.084898375  0.084264344  0.069174882


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.142E+03   0.224E+01 -.225E+01 -.245E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.760E+01 0.296E+00 -.195E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.764E+01 -.644E+00 0.269E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.815E+00 -.148E+01 -.117E+01
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 -----------------------------------------------------------------------------------------------
   -.820E+01 -.125E+01 0.125E+02   -.131E-11 -.227E-12 0.000E+00   0.819E+01 0.112E+01 -.132E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74016      3.66632      4.63693         0.001609     -0.005069      0.014726
     -1.19809      2.59793     12.86034         0.025336      0.030285     -0.006302
      8.09129      9.16358      1.55132         0.043661     -0.011838     -0.027240
      3.02380      7.83004      7.95001         0.018839      0.035202     -0.051901
      4.04047      3.96192      6.42676        -0.062374      0.014602      0.035032
     -1.16699     10.39738     11.26260         0.024045      0.020249      0.009724
      4.86726      9.09994      1.40933        -0.014668     -0.017212      0.004228
      8.07241      1.30951      3.24104         0.053816      0.002757     -0.029058
      2.02777      2.63473     12.99575        -0.000059     -0.008430     -0.039198
     -3.59336     11.58461     12.98926        -0.007158     -0.009230      0.000669
      5.41441      8.92691     12.82496        -0.000893     -0.002093     -0.001195
      1.47914      2.81257      1.58222        -0.000258      0.000384      0.001342
     10.47214      0.16723      1.42073        -0.000267      0.000088      0.000115
     -1.35757      5.20883      7.98663        -0.003342     -0.001548      0.000561
      9.60743      3.96290      3.35161         0.000767     -0.003079     -0.000270
      5.02021      1.15822      3.37709        -0.003026     -0.004042     -0.000577
      1.79862      5.09712     11.20122        -0.002512     -0.002238      0.003769
      8.41682      1.07623      6.30139        -0.000800     -0.002763      0.001945
     -1.48322     10.66128      8.20791         0.000166     -0.001319     -0.001917
      5.12398      6.66245      3.25230        -0.000366      0.000615      0.010254
      1.83112     10.58679     11.12017        -0.000264     -0.000975      0.001580
     -2.66266      7.77909     11.11466        -0.005229      0.012601     -0.012602
      8.38354      6.53134      6.41424        -0.001945      0.000859      0.001879
     -1.30964      5.05446     11.17644        -0.005420      0.005064      0.000418
      5.30434      1.26945      6.59218         0.003367     -0.001051      0.004494
      5.33364      6.69093      6.48920        -0.001853      0.000749     -0.000299
     -2.87808      7.84019      8.05300        -0.009358      0.002343      0.000769
      3.57434      3.93714      3.36114         0.006131      0.001178      0.008359
      3.26422      7.84615     11.11465        -0.002584     -0.002122     -0.005969
      9.88361      3.87323      6.40426         0.001115     -0.009889      0.004160
     -4.05263     11.83296      1.69309         0.004023     -0.008575     -0.007632
      1.69513      5.11019      7.94409         0.003309     -0.002950     -0.000227
      1.60041     10.45535      7.89195         0.001910      0.008028     -0.008085
     -5.02255      8.95823     12.94507         0.003784      0.003815     -0.002087
      8.24250      6.69765      3.24579         0.000888      0.000572      0.001716
     10.91676     -0.07562     12.75289         0.003009     -0.000656     -0.005540
     11.91555      2.78546      1.44893        -0.008024      0.002092      0.005227
     11.86916      1.27601      1.56032        -0.001588      0.001909      0.002334
     -1.28146      8.77484     11.05658         0.000460     -0.001225     -0.001508
      0.11410      5.35174     11.61485        -0.008361     -0.000977     -0.002520
     -1.69972      6.89280      7.72627        -0.012061     -0.003612     -0.003827
      2.16680      6.53136      7.46346        -0.004129     -0.007759     -0.000695
      6.78340      1.43467      6.88399         0.009861     -0.004566      0.006679
      5.19688     10.63288     12.42336         0.001531     -0.003036     -0.001450
      6.52528      9.22861      1.55444        -0.009533      0.000829      0.000040
     -4.97703     10.46355     12.79922        -0.000612      0.013643     -0.002568
      8.16392      2.98300      3.47984         0.015125     -0.006524     -0.012042
      4.78980      5.31597      6.98228        -0.002786      0.004160     -0.001664
      4.41179      2.75071      2.94552        -0.006411     -0.003153     -0.000626
      2.43827      9.00443     11.60368        -0.002384      0.000264      0.000989
      0.13445     10.29186      7.55973         0.002506      0.000519      0.005218
      8.73486      4.85526      6.71270         0.008936      0.005760      0.010157
      0.36655      2.52963     12.87791        -0.010929     -0.000146      0.002461
      1.68325      1.13044      2.08162         0.008217     -0.009675      0.000650
      6.80989      6.39178      2.84347         0.002023      0.003123      0.003163
     10.88346      3.49086      2.29477        -0.006694      0.005684      0.007330
     -2.23578     10.82947     12.36052        -0.001673      0.000668      0.004305
     -1.78326      3.72139     11.83057         0.000464     -0.002455      0.004331
     11.07771      4.18306      7.30094         0.000091     -0.010115     -0.005351
      4.49377      7.75270      7.25745        -0.006994     -0.000838      0.006764
      4.67193      0.16096      7.39556        -0.000416     -0.000733      0.001963
      4.72249      7.99303     11.48748        -0.004171     -0.002252      0.002152
      4.43021      7.95918      2.44351         0.003714     -0.002288     -0.000161
      3.79942      0.02242      2.87706        -0.007514     -0.003634     -0.005826
     -4.04324      7.52381      7.11625        -0.006510      0.008906      0.002883
      2.48594      3.78276     11.98091        -0.003832     -0.002133      0.002306
      2.15592      3.82381      2.85945         0.016091      0.002072      0.007089
      3.10311     11.71492     11.53074        -0.002534     -0.000683      0.000804
      8.70032      8.00385      2.53886        -0.002367      0.001082     -0.000205
      2.25259     11.59609      7.14451         0.006725      0.009755     -0.006772
      2.61050      4.07716      7.27746         0.004608     -0.004206     -0.003467
     -4.00931      8.21162     12.12058         0.000348     -0.003071     -0.001371
      9.15919      0.96568      2.13832        -0.008386     -0.000675      0.006046
     -0.21491      3.25207      1.65742        -0.010048     -0.004701     -0.001033
      0.30437     10.82846     11.75928        -0.008266     -0.002012     -0.000927
     -2.26152      6.13365     11.62840        -0.005340      0.011360     -0.000704
      0.29167      4.91188      7.43464         0.007598      0.003747      0.003524
      2.30780      9.13661      7.36577         0.002322     -0.007817      0.005725
      4.61213      2.60380      7.07943        -0.000982     -0.001411      0.003178
      7.10151      8.49023     12.75720         0.013201      0.003836      0.004739
      4.23192     10.49584      1.82673         0.000226     -0.005070      0.003327
      2.63180      1.23858     12.55048        -0.000457     -0.006726      0.003841
      9.17198      5.58284      2.81672         0.000590      0.004089      0.000946
      6.74597      6.85151      6.96947        -0.000184     -0.002950      0.001622
      6.58252      0.95260      2.77280        -0.006756     -0.007549     -0.002651
     -2.45585      9.27187      7.79269        -0.000341     -0.003047     -0.000346
      2.69573      6.53566     11.57804        -0.000167      0.000742      0.001251
      4.22031      5.22272      2.92368         0.001838      0.013629      0.001270
     11.70048      1.23989     12.45212        -0.003121     -0.004437     -0.001710
     -4.82369     10.51118      2.00887        -0.002663     -0.004082      0.002281
      9.41933      2.45817      6.69274        -0.004173     -0.011235      0.008591
     11.68119      3.04004     14.42690        -0.001502     -0.000435      0.004622
     -1.46069     11.09940      9.83036        -0.001860      0.000127      0.004521
     -1.37479      4.81933      9.67407        -0.001877      0.001858     -0.000431
      3.21306      7.83409      9.53045        -0.001482     -0.002608      0.001138
      4.97653      1.10519      5.12885        -0.001889     -0.002645      0.012519
      4.71349      8.56105     14.33275        -0.001308      0.001517      0.006538
     -3.51199     11.79153      0.29147         0.003945     -0.003982     -0.017550
     10.32238      4.05917      4.95124        -0.000209     -0.001339      0.004664
      5.10047      6.87470      5.02203        -0.005130      0.005312     -0.007246
     -3.33809      7.60753      9.48749        -0.006232      0.001366      0.008814
      1.83353      5.02113      9.43251        -0.000799      0.001128     -0.006565
      3.43000      3.97276      4.93443        -0.006823     -0.001647      0.007366
     10.31362     -0.01106     14.13369         0.005392     -0.002580     -0.007522
     -4.79053      8.75040     -0.01684        -0.004348      0.000995      0.008470
      8.41630      0.64213      4.66724         0.004074     -0.004704      0.003929
      1.88759     10.53200      9.36528        -0.000707     -0.000902     -0.010391
      2.19678      3.13952      0.07798        -0.000277      0.000363      0.010718
      8.36491      6.96648      4.73755         0.001557      0.000784      0.005009
 -----------------------------------------------------------------------------------
    total drift:                               -0.014554     -0.132007     -0.745715


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54569994 eV

  energy  without entropy=    -1007.54569994  energy(sigma->0) =    -1007.54569994
 
 d Force =-0.4106556E-06[-0.425E-05, 0.343E-05]  d Energy = 0.1405666E-04-0.145E-04
 d Force =-0.2553457E-01[-0.255E-01,-0.255E-01]  d Ewald  =-0.2699777E-01 0.146E-02


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


    POTLOK:  cpu time      2.3051: real time      2.3110


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


 stress matrix after NEB project (eV)
      0.00870      0.03209     -0.01317
      0.03231      0.00863     -0.01057
     -0.01343     -0.01298      0.00711
  FORCES: max atom, RMS     0.073014    0.016340
  FORCE total and by dimension    0.170599    0.062374
  Stress total and by dimension    0.053925    0.032307


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


    WAVPRE:  cpu time      0.0198: real time      0.0201
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46413.50 KBytes
  max/ min on nodes  :       1729.95       1036.73

    ORTHCH:  cpu time      0.1754: real time      0.1758
    POTLOK:  cpu time      2.3227: real time      2.3287
    EDDIAG:  cpu time      0.5701: real time      0.5717
    CHARGE:  cpu time      0.1662: real time      0.1666
     LOOP+:  cpu time     27.4839: real time     27.5580


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.4901: real time      0.4915
    SETDIJ:  cpu time      1.8613: real time      1.8661
    TRIAL :  cpu time      1.9564: real time      1.9616
    CORREC:  cpu time      3.2768: real time      3.2860
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.7436: real time      7.7646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8314062E-05  (-0.5173770E-05)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2346785 magnetization       0.0257149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86308314
  Ewald energy   TEWEN  =     -2611.05952673
  -Hartree energ DENC   =    -66952.01424933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87147002
  PAW double counting   =     84650.26659506   -92083.80638799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.94352422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54569844 eV

  energy without entropy =    -1007.54569844  energy(sigma->0) =    -1007.54569844


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




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


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.8654: real time      1.8703
    TRIAL :  cpu time      1.8490: real time      1.8543
    CORREC:  cpu time      3.1943: real time      3.2029
    EDDIAG:  cpu time      0.4951: real time      0.4966
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      8.0200: real time      8.0420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3682464E-05  (-0.6269412E-06)
 number of electron     771.0000188 magnetization       1.0000001
 augmentation part      164.2347779 magnetization       0.0257264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       986.86308314
  Ewald energy   TEWEN  =     -2611.05952673
  -Hartree energ DENC   =    -66952.10726220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87502853
  PAW double counting   =     84650.37184575   -92083.95949411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.80621810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.54570212 eV

  energy without entropy =    -1007.54570212  energy(sigma->0) =    -1007.54570212


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


  average scaling for gradient   0.8474


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.0505       2 -53.6060       3 -53.6449       4 -54.8408       5 -54.7692
       6 -50.8936       7 -51.6883       8 -51.6322       9 -51.5970      10-104.3142
      11-105.2994      12-105.2882      13-104.6026      14-106.1759      15-105.7820
      16-105.3589      17-105.5803      18-105.4522      19-105.1865      20-105.6846
      21-105.1323      22-105.1550      23-106.1921      24 -85.2622      25 -85.3353
      26 -86.3310      27 -84.8739      28 -85.3768      29 -85.3896      30 -85.0758
      31 -84.9556      32 -86.1851      33 -85.3811      34 -84.8876      35 -85.4412
      36 -84.9428      37 -85.0276      38-124.9324      39-123.2176      40-125.3830
      41-125.2852      42-127.1311      43-125.4214      44-125.0626      45-124.9230
      46-124.7777      47-124.7215      48-127.1192      49-125.4711      50-125.3263
      51-125.3694      52-125.4504      53-124.8802      54-125.0900      55-125.5558
      56-125.3307      57-122.9465      58-126.1258      59-125.4365      60-127.0754
      61-125.2321      62-125.3081      63-123.6437      64-125.0637      65-125.2913
      66-123.6158      67-125.2500      68-124.9959      69-126.2255      70-125.3646
      71-126.6362      72-125.0916      73-123.4813      74-125.1595      75-123.0998
      76-125.1826      77-126.0662      78-126.6503      79-126.5041      80-125.0793
      81-123.3639      82-123.2108      83-125.4572      84-126.1798      85-123.5897
      86-125.0586      87-125.4359      88-125.4909      89-125.9886      90-126.0090
      91-125.2586      92-125.9743      93-123.1531      94-125.5513      95-126.8351
      96-125.4554      97-123.5426      98-124.8590      99-125.2322     100-126.1971
     101-124.9423     102-126.0899     103-126.6610     104-124.9039     105-125.9214
     106-123.6114     107-125.4532     108-123.5256     109-125.6821
 
 
 
 E-fermi :   0.4237     XC(G=0):  -6.5736     alpha+bet : -6.0629

 Fermi energy:         0.4236577393

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7921      1.00000
      2    -140.7358      1.00000
      3    -139.5920      1.00000
      4    -139.5494      1.00000
      5    -137.6230      1.00000
      6    -137.5645      1.00000
      7    -137.5313      1.00000
      8    -136.8243      1.00000
      9    -114.3903      1.00000
     10    -107.0157      1.00000
     11    -107.0003      1.00000
     12    -106.6079      1.00000
     13    -106.5099      1.00000
     14    -106.4032      1.00000
     15    -106.2757      1.00000
     16    -106.1813      1.00000
     17    -106.1241      1.00000
     18    -106.1119      1.00000
     19    -106.0103      1.00000
     20    -105.9800      1.00000
     21    -105.9537      1.00000
     22    -105.4247      1.00000
     23    -105.1355      1.00000
     24     -95.0264      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9774      1.00000
     28     -94.9617      1.00000
     29     -94.9397      1.00000
     30     -93.8229      1.00000
     31     -93.8161      1.00000
     32     -93.7888      1.00000
     33     -93.7807      1.00000
     34     -93.7773      1.00000
     35     -93.7459      1.00000
     36     -91.8932      1.00000
     37     -91.8176      1.00000
     38     -91.8155      1.00000
     39     -91.8110      1.00000
     40     -91.7996      1.00000
     41     -91.7658      1.00000
     42     -91.7574      1.00000
     43     -91.7233      1.00000
     44     -91.7174      1.00000
     45     -91.0500      1.00000
     46     -91.0362      1.00000
     47     -91.0315      1.00000
     48     -70.3404      1.00000
     49     -70.3188      1.00000
     50     -70.2233      1.00000
     51     -66.7658      1.00000
     52     -66.7466      1.00000
     53     -66.7397      1.00000
     54     -66.7301      1.00000
     55     -66.7215      1.00000
     56     -66.7200      1.00000
     57     -66.3530      1.00000
     58     -66.3412      1.00000
     59     -66.3149      1.00000
     60     -66.2816      1.00000
     61     -66.2441      1.00000
     62     -66.1877      1.00000
     63     -66.1753      1.00000
     64     -66.1365      1.00000
     65     -66.0832      1.00000
     66     -66.0319      1.00000
     67     -66.0105      1.00000
     68     -65.9706      1.00000
     69     -65.9442      1.00000
     70     -65.9257      1.00000
     71     -65.8763      1.00000
     72     -65.8653      1.00000
     73     -65.8633      1.00000
     74     -65.8599      1.00000
     75     -65.8511      1.00000
     76     -65.8177      1.00000
     77     -65.8048      1.00000
     78     -65.7723      1.00000
     79     -65.7462      1.00000
     80     -65.7311      1.00000
     81     -65.7247      1.00000
     82     -65.7193      1.00000
     83     -65.7024      1.00000
     84     -65.6962      1.00000
     85     -65.6670      1.00000
     86     -65.6239      1.00000
     87     -65.1934      1.00000
     88     -65.1582      1.00000
     89     -65.1076      1.00000
     90     -64.9065      1.00000
     91     -64.8703      1.00000
     92     -64.8149      1.00000
     93     -25.9203      1.00000
     94     -25.5160      1.00000
     95     -25.0354      1.00000
     96     -24.9089      1.00000
     97     -24.8399      1.00000
     98     -24.7608      1.00000
     99     -24.7181      1.00000
    100     -24.7112      1.00000
    101     -24.4664      1.00000
    102     -24.4330      1.00000
    103     -24.3343      1.00000
    104     -24.2795      1.00000
    105     -24.2379      1.00000
    106     -24.1184      1.00000
    107     -24.0558      1.00000
    108     -23.5450      1.00000
    109     -23.4692      1.00000
    110     -23.1295      1.00000
    111     -22.9878      1.00000
    112     -22.9656      1.00000
    113     -22.9246      1.00000
    114     -22.9086      1.00000
    115     -22.8543      1.00000
    116     -22.8223      1.00000
    117     -22.7760      1.00000
    118     -22.7375      1.00000
    119     -22.4160      1.00000
    120     -22.3806      1.00000
    121     -22.2729      1.00000
    122     -22.2566      1.00000
    123     -22.2248      1.00000
    124     -22.1983      1.00000
    125     -22.1640      1.00000
    126     -22.1366      1.00000
    127     -22.1323      1.00000
    128     -22.1196      1.00000
    129     -22.0956      1.00000
    130     -22.0702      1.00000
    131     -22.0065      1.00000
    132     -21.9740      1.00000
    133     -21.9537      1.00000
    134     -21.9412      1.00000
    135     -21.8913      1.00000
    136     -21.8842      1.00000
    137     -21.8671      1.00000
    138     -21.7880      1.00000
    139     -21.7589      1.00000
    140     -21.7438      1.00000
    141     -21.7380      1.00000
    142     -21.6888      1.00000
    143     -21.6813      1.00000
    144     -21.6729      1.00000
    145     -21.6453      1.00000
    146     -21.6208      1.00000
    147     -21.6029      1.00000
    148     -21.5455      1.00000
    149     -21.5140      1.00000
    150     -21.4530      1.00000
    151     -21.3335      1.00000
    152     -20.4784      1.00000
    153     -20.4206      1.00000
    154     -20.3803      1.00000
    155     -20.2549      1.00000
    156     -19.8118      1.00000
    157     -19.7844      1.00000
    158     -19.7665      1.00000
    159     -19.7330      1.00000
    160     -19.5637      1.00000
    161     -19.5171      1.00000
    162     -19.3274      1.00000
    163     -19.2662      1.00000
    164     -19.1382      1.00000
    165     -14.4305      1.00000
    166     -13.5823      1.00000
    167     -13.1809      1.00000
    168     -13.1253      1.00000
    169     -12.9794      1.00000
    170     -12.5846      1.00000
    171     -12.3929      1.00000
    172     -12.3250      1.00000
    173     -12.0372      1.00000
    174     -11.9089      1.00000
    175     -11.8721      1.00000
    176     -11.6698      1.00000
    177     -11.6218      1.00000
    178     -11.5536      1.00000
    179     -11.4142      1.00000
    180     -10.9836      1.00000
    181     -10.8967      1.00000
    182     -10.6321      1.00000
    183     -10.4082      1.00000
    184     -10.3878      1.00000
    185     -10.2981      1.00000
    186     -10.2036      1.00000
    187     -10.1249      1.00000
    188      -9.9497      1.00000
    189      -9.8779      1.00000
    190      -9.8561      1.00000
    191      -9.7400      1.00000
    192      -9.6902      1.00000
    193      -9.6335      1.00000
    194      -9.5704      1.00000
    195      -9.5278      1.00000
    196      -9.4995      1.00000
    197      -9.4395      1.00000
    198      -9.4267      1.00000
    199      -9.3431      1.00000
    200      -9.2828      1.00000
    201      -9.2774      1.00000
    202      -9.1711      1.00000
    203      -9.0848      1.00000
    204      -9.0440      1.00000
    205      -8.9719      1.00000
    206      -8.8870      1.00000
    207      -8.8494      1.00000
    208      -8.8357      1.00000
    209      -8.7740      1.00000
    210      -8.7124      1.00000
    211      -8.6932      1.00000
    212      -8.6504      1.00000
    213      -8.5770      1.00000
    214      -8.5412      1.00000
    215      -8.4954      1.00000
    216      -8.4740      1.00000
    217      -8.4264      1.00000
    218      -8.3672      1.00000
    219      -8.3410      1.00000
    220      -8.3233      1.00000
    221      -8.2575      1.00000
    222      -8.2062      1.00000
    223      -8.1523      1.00000
    224      -8.0714      1.00000
    225      -7.8736      1.00000
    226      -7.7549      1.00000
    227      -7.6623      1.00000
    228      -7.4875      1.00000
    229      -7.4184      1.00000
    230      -7.3607      1.00000
    231      -7.3197      1.00000
    232      -7.1255      1.00000
    233      -6.9944      1.00000
    234      -6.9671      1.00000
    235      -6.9293      1.00000
    236      -6.8803      1.00000
    237      -6.8589      1.00000
    238      -6.7791      1.00000
    239      -6.6970      1.00000
    240      -6.6735      1.00000
    241      -6.6443      1.00000
    242      -6.6069      1.00000
    243      -6.5753      1.00000
    244      -6.5601      1.00000
    245      -6.5152      1.00000
    246      -6.5116      1.00000
    247      -6.4702      1.00000
    248      -6.4443      1.00000
    249      -6.3944      1.00000
    250      -6.3649      1.00000
    251      -6.3487      1.00000
    252      -6.3287      1.00000
    253      -6.3014      1.00000
    254      -6.2486      1.00000
    255      -6.2341      1.00000
    256      -6.1749      1.00000
    257      -6.1157      1.00000
    258      -6.0870      1.00000
    259      -6.0730      1.00000
    260      -6.0335      1.00000
    261      -6.0159      1.00000
    262      -5.9910      1.00000
    263      -5.9697      1.00000
    264      -5.9482      1.00000
    265      -5.9308      1.00000
    266      -5.9089      1.00000
    267      -5.8687      1.00000
    268      -5.8506      1.00000
    269      -5.8159      1.00000
    270      -5.8110      1.00000
    271      -5.7671      1.00000
    272      -5.7441      1.00000
    273      -5.7338      1.00000
    274      -5.6648      1.00000
    275      -5.6538      1.00000
    276      -5.6264      1.00000
    277      -5.6169      1.00000
    278      -5.6061      1.00000
    279      -5.5843      1.00000
    280      -5.5688      1.00000
    281      -5.5478      1.00000
    282      -5.5239      1.00000
    283      -5.4947      1.00000
    284      -5.4472      1.00000
    285      -5.4141      1.00000
    286      -5.3743      1.00000
    287      -5.3658      1.00000
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    520       9.8779      0.00000
 Fermi energy:         0.4236577393

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7920      1.00000
      2    -140.7294      1.00000
      3    -139.5920      1.00000
      4    -139.5495      1.00000
      5    -137.6230      1.00000
      6    -137.5645      1.00000
      7    -137.5313      1.00000
      8    -136.8243      1.00000
      9    -114.3792      1.00000
     10    -107.0157      1.00000
     11    -107.0003      1.00000
     12    -106.6076      1.00000
     13    -106.5100      1.00000
     14    -106.4032      1.00000
     15    -106.2757      1.00000
     16    -106.1814      1.00000
     17    -106.1241      1.00000
     18    -106.1118      1.00000
     19    -106.0103      1.00000
     20    -105.9800      1.00000
     21    -105.9537      1.00000
     22    -105.4247      1.00000
     23    -105.1355      1.00000
     24     -95.0264      1.00000
     25     -95.0152      1.00000
     26     -94.9918      1.00000
     27     -94.9655      1.00000
     28     -94.9534      1.00000
     29     -94.9345      1.00000
     30     -93.8229      1.00000
     31     -93.8161      1.00000
     32     -93.7888      1.00000
     33     -93.7807      1.00000
     34     -93.7773      1.00000
     35     -93.7459      1.00000
     36     -91.8932      1.00000
     37     -91.8176      1.00000
     38     -91.8155      1.00000
     39     -91.8110      1.00000
     40     -91.7996      1.00000
     41     -91.7659      1.00000
     42     -91.7573      1.00000
     43     -91.7233      1.00000
     44     -91.7174      1.00000
     45     -91.0500      1.00000
     46     -91.0362      1.00000
     47     -91.0315      1.00000
     48     -70.3116      1.00000
     49     -70.2893      1.00000
     50     -70.2117      1.00000
     51     -66.7658      1.00000
     52     -66.7466      1.00000
     53     -66.7397      1.00000
     54     -66.7301      1.00000
     55     -66.7215      1.00000
     56     -66.7200      1.00000
     57     -66.3523      1.00000
     58     -66.3408      1.00000
     59     -66.3144      1.00000
     60     -66.2817      1.00000
     61     -66.2442      1.00000
     62     -66.1877      1.00000
     63     -66.1753      1.00000
     64     -66.1365      1.00000
     65     -66.0832      1.00000
     66     -66.0320      1.00000
     67     -66.0106      1.00000
     68     -65.9706      1.00000
     69     -65.9443      1.00000
     70     -65.9258      1.00000
     71     -65.8763      1.00000
     72     -65.8652      1.00000
     73     -65.8633      1.00000
     74     -65.8600      1.00000
     75     -65.8511      1.00000
     76     -65.8177      1.00000
     77     -65.8048      1.00000
     78     -65.7723      1.00000
     79     -65.7462      1.00000
     80     -65.7311      1.00000
     81     -65.7247      1.00000
     82     -65.7193      1.00000
     83     -65.7024      1.00000
     84     -65.6962      1.00000
     85     -65.6670      1.00000
     86     -65.6239      1.00000
     87     -65.1933      1.00000
     88     -65.1581      1.00000
     89     -65.1075      1.00000
     90     -64.9065      1.00000
     91     -64.8703      1.00000
     92     -64.8149      1.00000
     93     -25.9062      1.00000
     94     -25.5107      1.00000
     95     -25.0273      1.00000
     96     -24.8874      1.00000
     97     -24.8372      1.00000
     98     -24.7581      1.00000
     99     -24.7172      1.00000
    100     -24.6916      1.00000
    101     -24.4662      1.00000
    102     -24.4326      1.00000
    103     -24.3307      1.00000
    104     -24.2792      1.00000
    105     -24.2378      1.00000
    106     -24.1182      1.00000
    107     -24.0386      1.00000
    108     -23.5270      1.00000
    109     -23.4626      1.00000
    110     -23.1149      1.00000
    111     -22.9858      1.00000
    112     -22.9635      1.00000
    113     -22.9138      1.00000
    114     -22.9038      1.00000
    115     -22.8330      1.00000
    116     -22.8116      1.00000
    117     -22.7753      1.00000
    118     -22.7037      1.00000
    119     -22.4148      1.00000
    120     -22.3803      1.00000
    121     -22.2722      1.00000
    122     -22.2501      1.00000
    123     -22.2204      1.00000
    124     -22.1951      1.00000
    125     -22.1617      1.00000
    126     -22.1315      1.00000
    127     -22.1291      1.00000
    128     -22.1178      1.00000
    129     -22.0909      1.00000
    130     -22.0685      1.00000
    131     -22.0015      1.00000
    132     -21.9704      1.00000
    133     -21.9487      1.00000
    134     -21.9391      1.00000
    135     -21.8881      1.00000
    136     -21.8800      1.00000
    137     -21.8648      1.00000
    138     -21.7868      1.00000
    139     -21.7573      1.00000
    140     -21.7434      1.00000
    141     -21.7375      1.00000
    142     -21.6887      1.00000
    143     -21.6808      1.00000
    144     -21.6724      1.00000
    145     -21.6448      1.00000
    146     -21.6207      1.00000
    147     -21.6028      1.00000
    148     -21.5454      1.00000
    149     -21.5139      1.00000
    150     -21.4529      1.00000
    151     -21.2878      1.00000
    152     -20.4783      1.00000
    153     -20.4202      1.00000
    154     -20.3802      1.00000
    155     -20.2230      1.00000
    156     -19.8115      1.00000
    157     -19.7843      1.00000
    158     -19.7647      1.00000
    159     -19.7299      1.00000
    160     -19.5626      1.00000
    161     -19.5170      1.00000
    162     -19.3274      1.00000
    163     -19.2661      1.00000
    164     -19.1382      1.00000
    165     -14.4198      1.00000
    166     -13.5673      1.00000
    167     -13.1732      1.00000
    168     -13.1237      1.00000
    169     -12.9775      1.00000
    170     -12.5773      1.00000
    171     -12.3883      1.00000
    172     -12.3094      1.00000
    173     -12.0352      1.00000
    174     -11.9074      1.00000
    175     -11.8712      1.00000
    176     -11.6684      1.00000
    177     -11.6197      1.00000
    178     -11.5467      1.00000
    179     -11.4131      1.00000
    180     -10.9741      1.00000
    181     -10.8888      1.00000
    182     -10.6249      1.00000
    183     -10.4049      1.00000
    184     -10.3862      1.00000
    185     -10.2908      1.00000
    186     -10.1984      1.00000
    187     -10.1206      1.00000
    188      -9.9428      1.00000
    189      -9.8735      1.00000
    190      -9.8502      1.00000
    191      -9.7362      1.00000
    192      -9.6859      1.00000
    193      -9.6320      1.00000
    194      -9.5681      1.00000
    195      -9.5254      1.00000
    196      -9.4970      1.00000
    197      -9.4364      1.00000
    198      -9.4255      1.00000
    199      -9.3410      1.00000
    200      -9.2813      1.00000
    201      -9.2745      1.00000
    202      -9.1677      1.00000
    203      -9.0815      1.00000
    204      -9.0412      1.00000
    205      -8.9700      1.00000
    206      -8.8836      1.00000
    207      -8.8474      1.00000
    208      -8.8316      1.00000
    209      -8.7719      1.00000
    210      -8.7079      1.00000
    211      -8.6878      1.00000
    212      -8.6483      1.00000
    213      -8.5739      1.00000
    214      -8.5386      1.00000
    215      -8.4868      1.00000
    216      -8.4710      1.00000
    217      -8.4212      1.00000
    218      -8.3656      1.00000
    219      -8.3261      1.00000
    220      -8.3219      1.00000
    221      -8.2517      1.00000
    222      -8.1990      1.00000
    223      -8.1461      1.00000
    224      -8.0671      1.00000
    225      -7.8713      1.00000
    226      -7.7264      1.00000
    227      -7.6328      1.00000
    228      -7.4857      1.00000
    229      -7.4162      1.00000
    230      -7.3227      1.00000
    231      -7.3020      1.00000
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    233      -6.9839      1.00000
    234      -6.9632      1.00000
    235      -6.9235      1.00000
    236      -6.8758      1.00000
    237      -6.8560      1.00000
    238      -6.7644      1.00000
    239      -6.6828      1.00000
    240      -6.6619      1.00000
    241      -6.6299      1.00000
    242      -6.5995      1.00000
    243      -6.5521      1.00000
    244      -6.5478      1.00000
    245      -6.5072      1.00000
    246      -6.5030      1.00000
    247      -6.4563      1.00000
    248      -6.4338      1.00000
    249      -6.3906      1.00000
    250      -6.3574      1.00000
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    252      -6.3230      1.00000
    253      -6.2948      1.00000
    254      -6.2362      1.00000
    255      -6.2307      1.00000
    256      -6.1619      1.00000
    257      -6.1129      1.00000
    258      -6.0823      1.00000
    259      -6.0604      1.00000
    260      -6.0221      1.00000
    261      -6.0114      1.00000
    262      -5.9815      1.00000
    263      -5.9580      1.00000
    264      -5.9404      1.00000
    265      -5.9282      1.00000
    266      -5.8998      1.00000
    267      -5.8533      1.00000
    268      -5.8428      1.00000
    269      -5.8109      1.00000
    270      -5.8059      1.00000
    271      -5.7590      1.00000
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    274      -5.6636      1.00000
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    276      -5.6240      1.00000
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    278      -5.6003      1.00000
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    280      -5.5613      1.00000
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    300      -5.0657      1.00000
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    356      -3.3993      1.00000
    357      -3.3687      1.00000
    358      -3.3402      1.00000
    359      -3.3252      1.00000
    360      -3.2986      1.00000
    361      -3.2767      1.00000
    362      -3.2439      1.00000
    363      -3.2103      1.00000
    364      -3.1710      1.00000
    365      -3.1423      1.00000
    366      -3.1195      1.00000
    367      -2.8601      1.00000
    368      -2.8398      1.00000
    369      -2.8193      1.00000
    370      -2.7392      1.00000
    371      -2.7270      1.00000
    372      -2.6551      1.00000
    373      -2.4948      1.00000
    374      -2.4504      1.00000
    375      -2.3144      1.00000
    376      -2.1985      1.00000
    377      -2.1860      1.00000
    378      -1.9646      1.00000
    379      -1.8862      1.00000
    380      -1.8416      1.00000
    381      -0.8478      1.00000
    382      -0.8398      1.00000
    383      -0.7922      1.00000
    384      -0.6330      1.00000
    385      -0.4668      1.00000
    386       1.6333      0.00000
    387       3.5456      0.00000
    388       4.1032      0.00000
    389       4.2904      0.00000
    390       4.4432      0.00000
    391       4.6819      0.00000
    392       4.7558      0.00000
    393       4.8621      0.00000
    394       4.9886      0.00000
    395       5.3012      0.00000
    396       5.3565      0.00000
    397       5.4039      0.00000
    398       5.4493      0.00000
    399       5.5172      0.00000
    400       5.5620      0.00000
    401       5.5812      0.00000
    402       5.6517      0.00000
    403       5.6805      0.00000
    404       5.7560      0.00000
    405       5.8251      0.00000
    406       5.8623      0.00000
    407       5.9112      0.00000
    408       5.9581      0.00000
    409       6.0060      0.00000
    410       6.0217      0.00000
    411       6.0747      0.00000
    412       6.2099      0.00000
    413       6.2934      0.00000
    414       6.3420      0.00000
    415       6.3911      0.00000
    416       6.4372      0.00000
    417       6.5157      0.00000
    418       6.5334      0.00000
    419       6.5558      0.00000
    420       6.5787      0.00000
    421       6.6865      0.00000
    422       6.7011      0.00000
    423       6.7403      0.00000
    424       6.8099      0.00000
    425       6.8772      0.00000
    426       6.8930      0.00000
    427       6.9265      0.00000
    428       6.9541      0.00000
    429       6.9888      0.00000
    430       6.9998      0.00000
    431       7.0327      0.00000
    432       7.0635      0.00000
    433       7.1140      0.00000
    434       7.1267      0.00000
    435       7.1579      0.00000
    436       7.1877      0.00000
    437       7.2042      0.00000
    438       7.2124      0.00000
    439       7.2478      0.00000
    440       7.2843      0.00000
    441       7.3221      0.00000
    442       7.3477      0.00000
    443       7.3593      0.00000
    444       7.3746      0.00000
    445       7.4163      0.00000
    446       7.4392      0.00000
    447       7.4579      0.00000
    448       7.4899      0.00000
    449       7.5423      0.00000
    450       7.5466      0.00000
    451       7.5773      0.00000
    452       7.6056      0.00000
    453       7.6394      0.00000
    454       7.6512      0.00000
    455       7.6993      0.00000
    456       7.7181      0.00000
    457       7.7727      0.00000
    458       7.7972      0.00000
    459       7.8147      0.00000
    460       7.8350      0.00000
    461       7.8411      0.00000
    462       7.8746      0.00000
    463       7.8840      0.00000
    464       7.9047      0.00000
    465       7.9402      0.00000
    466       7.9532      0.00000
    467       8.0066      0.00000
    468       8.0197      0.00000
    469       8.0881      0.00000
    470       8.1041      0.00000
    471       8.1241      0.00000
    472       8.1277      0.00000
    473       8.1480      0.00000
    474       8.1741      0.00000
    475       8.1987      0.00000
    476       8.2202      0.00000
    477       8.2472      0.00000
    478       8.2612      0.00000
    479       8.2913      0.00000
    480       8.3141      0.00000
    481       8.3865      0.00000
    482       8.4108      0.00000
    483       8.4186      0.00000
    484       8.4677      0.00000
    485       8.5341      0.00000
    486       8.5547      0.00000
    487       8.5599      0.00000
    488       8.5959      0.00000
    489       8.6235      0.00000
    490       8.6846      0.00000
    491       8.7134      0.00000
    492       8.7204      0.00000
    493       8.7521      0.00000
    494       8.8106      0.00000
    495       8.8313      0.00000
    496       8.8570      0.00000
    497       8.8912      0.00000
    498       8.9291      0.00000
    499       8.9625      0.00000
    500       8.9807      0.00000
    501       9.0419      0.00000
    502       9.0723      0.00000
    503       9.1110      0.00000
    504       9.1667      0.00000
    505       9.1754      0.00000
    506       9.2052      0.00000
    507       9.2621      0.00000
    508       9.2871      0.00000
    509       9.3220      0.00000
    510       9.3441      0.00000
    511       9.4028      0.00000
    512       9.4600      0.00000
    513       9.4847      0.00000
    514       9.5154      0.00000
    515       9.5728      0.00000
    516       9.6341      0.00000
    517       9.6901      0.00000
    518       9.7600      0.00000
    519       9.7944      0.00000
    520       9.8175      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.941  16.139 -16.355  -0.016  -0.039   0.047  -0.013  -0.033
 16.139   3.727  -6.568  -0.001   0.000  -0.002  -0.002  -0.002
-16.355  -6.568  15.454  -0.000  -0.002   0.004  -0.002  -0.006
 -0.016  -0.001  -0.000 -73.576   0.013  -0.034 -64.145   0.013
 -0.039   0.000  -0.002   0.013 -73.488  -0.003   0.013 -64.069
  0.047  -0.002   0.004  -0.034  -0.003 -73.515  -0.031  -0.007
 -0.013  -0.002  -0.002 -64.145   0.013  -0.031 -55.976   0.012
 -0.033  -0.002  -0.006   0.013 -64.069  -0.007   0.012 -55.910
  0.040   0.001   0.008  -0.031  -0.007 -64.089  -0.028  -0.010
  0.007   0.010  -0.024   8.408  -0.009   0.003   4.872  -0.013
  0.004   0.017  -0.042  -0.009   8.431   0.037  -0.013   4.885
 -0.000  -0.018   0.046   0.003   0.037   8.399   0.010   0.045
 -0.040  -0.004  -0.010   0.029  -0.001  -0.009   0.027   0.001
  0.017   0.005   0.008  -0.023  -0.006  -0.001  -0.021  -0.006
  0.035  -0.006   0.010   0.006  -0.028  -0.018   0.005  -0.025
 -0.010  -0.020  -0.002  -0.001   0.028  -0.023   0.001   0.028
  0.036   0.004   0.006   0.007  -0.000   0.030   0.005  -0.001
  0.008  -0.002   0.062  -0.017   0.007  -0.005  -0.013   0.005
  0.007   0.000  -0.051   0.012  -0.002   0.007   0.009  -0.002
 -0.032   0.006  -0.001  -0.003   0.017   0.013  -0.001   0.012
 -0.042   0.005   0.107   0.007  -0.009   0.001   0.005  -0.007
 -0.007   0.001  -0.053  -0.007  -0.005  -0.014  -0.004  -0.004
  0.015   0.024  -0.019  -0.002  -0.009   0.016  -0.005  -0.010
 -0.024  -0.020   0.014   0.004   0.010  -0.009   0.007   0.011
  0.026  -0.002   0.005  -0.002   0.003  -0.003  -0.003   0.006
  0.078   0.042  -0.029  -0.009  -0.014   0.019  -0.010  -0.018
 -0.015  -0.021   0.019   0.002   0.008  -0.007   0.002   0.008
 -0.005  -0.000   0.014   0.008   0.000  -0.011   0.006   0.000
  0.006   0.000  -0.018  -0.011  -0.009   0.006  -0.007  -0.006
 -0.001   0.000   0.003   0.004   0.006   0.002   0.003   0.004
  0.003   0.000  -0.010  -0.005   0.001   0.011  -0.003   0.002
  0.003   0.000  -0.010   0.002  -0.015   0.002   0.002  -0.009
 -0.005  -0.001   0.014  -0.006   0.010  -0.015  -0.004   0.007
  0.002   0.000  -0.004   0.009  -0.002   0.010   0.007  -0.001
  0.004   0.006   0.005  -0.016   0.005   0.020  -0.017   0.004
 -0.003  -0.007  -0.007   0.008   0.012  -0.003   0.012   0.014
 -0.001   0.000   0.002  -0.017  -0.008  -0.010  -0.015  -0.010
 -0.002  -0.004  -0.006   0.009  -0.017  -0.012   0.009  -0.014
 -0.001  -0.004  -0.004  -0.010   0.013  -0.008  -0.009   0.019
  0.004   0.006   0.006   0.015  -0.018   0.019   0.015  -0.019
 -0.002  -0.002  -0.001  -0.025   0.004  -0.025  -0.024   0.004
 pseudopotential strength for first ion, spin component:           2
-79.910  16.126 -16.374  -0.025  -0.052   0.058  -0.023  -0.047
 16.126   3.746  -6.502   0.003   0.007  -0.007   0.003   0.006
-16.374  -6.502  15.825  -0.022  -0.036   0.040  -0.012  -0.020
 -0.025   0.003  -0.022 -73.536  -0.001  -0.013 -64.117   0.004
 -0.052   0.007  -0.036  -0.001 -73.490   0.009   0.004 -64.072
  0.058  -0.007   0.040  -0.013   0.009 -73.515  -0.016  -0.000
 -0.023   0.003  -0.012 -64.117   0.004  -0.016 -55.955   0.006
 -0.047   0.006  -0.020   0.004 -64.072  -0.000   0.006 -55.912
  0.053  -0.007   0.021  -0.016  -0.000 -64.091  -0.017  -0.006
 -0.018   0.003   0.024   8.417  -0.043   0.045   4.889  -0.048
 -0.034   0.005   0.030  -0.043   8.377   0.083  -0.048   4.841
  0.039  -0.005  -0.043   0.045   0.083   8.347   0.052   0.092
 -0.017  -0.024   0.027   0.029   0.008  -0.019   0.023   0.007
  0.003   0.022  -0.023  -0.025  -0.014   0.008  -0.020  -0.010
  0.022   0.003  -0.007   0.005  -0.029  -0.014   0.004  -0.023
  0.002  -0.042   0.040   0.008   0.038  -0.037   0.007   0.032
  0.014   0.019  -0.019   0.003  -0.006   0.034   0.001  -0.006
 -0.028   0.011   0.065  -0.024  -0.005   0.013  -0.023  -0.003
  0.034  -0.010  -0.056   0.021   0.013  -0.005   0.019   0.011
 -0.013  -0.000  -0.003  -0.003   0.025   0.011  -0.004   0.023
 -0.073   0.020   0.114  -0.005  -0.029   0.026  -0.003  -0.026
  0.022  -0.008  -0.053  -0.005   0.003  -0.025  -0.006   0.002
  0.070   0.037  -0.020   0.038   0.004  -0.021   0.035   0.004
 -0.068  -0.031   0.017  -0.033  -0.024   0.004  -0.030  -0.023
  0.000  -0.006   0.005   0.007  -0.037  -0.019   0.006  -0.034
  0.135   0.061  -0.034   0.004   0.043  -0.036   0.004   0.039
 -0.056  -0.030   0.016   0.017  -0.001   0.037   0.016  -0.001
 -0.003  -0.001   0.001   0.016   0.006  -0.023   0.012   0.005
  0.002   0.002   0.002  -0.022  -0.023   0.020  -0.016  -0.017
  0.001  -0.000  -0.005   0.009   0.016  -0.000   0.008   0.012
  0.002   0.001  -0.001  -0.010   0.001   0.018  -0.007   0.002
  0.001   0.001   0.002  -0.000  -0.029   0.008  -0.000  -0.020
 -0.003  -0.001   0.002  -0.005   0.017  -0.024  -0.003   0.012
  0.001   0.000  -0.002   0.013  -0.001   0.013   0.010  -0.000
  0.006  -0.001   0.001  -0.030  -0.018   0.043  -0.033  -0.017
 -0.005   0.003  -0.002   0.032   0.047  -0.041   0.039   0.050
 -0.001  -0.004   0.000  -0.023  -0.026   0.006  -0.023  -0.030
 -0.003   0.001  -0.001   0.014  -0.006  -0.025   0.017  -0.006
 -0.003   0.003  -0.001   0.006   0.040  -0.025   0.004   0.049
  0.006  -0.001   0.002  -0.003  -0.032   0.033   0.002  -0.034
 -0.003  -0.001  -0.001  -0.018   0.000  -0.019  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.000  -0.001   0.002   0.000   0.001  -0.002   0.000   0.001  -0.001   0.001  -0.001  -0.000   0.001
  0.003   1.094   0.000  -0.026  -0.047   0.035   0.027   0.051  -0.038  -0.002  -0.003   0.003   0.158  -0.131  -0.025   0.267
  0.005   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.026   0.001   2.253   0.254  -0.329  -0.286  -0.272   0.352   0.009   0.007  -0.009   0.028  -0.030   0.024   0.022
 -0.001  -0.047   0.002   0.254   2.532  -0.528  -0.272  -0.584   0.565   0.007   0.017  -0.014   0.022  -0.018  -0.034   0.074
  0.002   0.035  -0.002  -0.329  -0.528   2.804   0.352   0.565  -0.877  -0.009  -0.014   0.024  -0.064   0.035  -0.023  -0.102
  0.000   0.027  -0.001  -0.286  -0.272   0.352   0.326   0.291  -0.377  -0.008  -0.008   0.010  -0.030   0.032  -0.026  -0.025
  0.001   0.051  -0.002  -0.272  -0.584   0.565   0.291   0.644  -0.603  -0.008  -0.017   0.016  -0.024   0.020   0.037  -0.081
 -0.002  -0.038   0.002   0.352   0.565  -0.877  -0.377  -0.603   0.960   0.010   0.016  -0.025   0.070  -0.039   0.025   0.111
  0.000  -0.002   0.000   0.009   0.007  -0.009  -0.008  -0.008   0.010   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001
  0.001  -0.003   0.000   0.007   0.017  -0.014  -0.008  -0.017   0.016   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002
 -0.001   0.003  -0.000  -0.009  -0.014   0.024   0.010   0.016  -0.025  -0.000  -0.000   0.001  -0.002   0.001  -0.000  -0.003
  0.001   0.158  -0.000   0.028   0.022  -0.064  -0.030  -0.024   0.070   0.000   0.001  -0.002   1.973   0.019   0.009  -0.036
 -0.001  -0.131   0.000  -0.030  -0.018   0.035   0.032   0.020  -0.039  -0.000  -0.000   0.001   0.019   1.988  -0.005   0.033
 -0.000  -0.025  -0.000   0.024  -0.034  -0.023  -0.026   0.037   0.025   0.000  -0.000  -0.000   0.009  -0.005   2.003   0.011
  0.001   0.267  -0.001   0.022   0.074  -0.102  -0.025  -0.081   0.111   0.001   0.002  -0.003  -0.036   0.033   0.011   1.937
 -0.001  -0.133   0.000  -0.008  -0.022   0.064   0.010   0.024  -0.070  -0.001  -0.001   0.002   0.021  -0.012  -0.007   0.040
  0.000  -0.022  -0.000  -0.019  -0.020   0.033   0.021   0.022  -0.036  -0.000  -0.001   0.001  -0.006  -0.001  -0.003   0.003
 -0.000   0.018   0.000   0.015   0.022  -0.022  -0.017  -0.024   0.024   0.000   0.001  -0.001  -0.001  -0.011   0.000  -0.004
  0.000  -0.005   0.000  -0.003   0.010   0.004   0.003  -0.011  -0.004  -0.000   0.000   0.000  -0.003   0.000  -0.015  -0.001
  0.001  -0.042  -0.000  -0.020  -0.041   0.049   0.022   0.045  -0.053  -0.001  -0.001   0.001   0.003  -0.004  -0.001  -0.005
 -0.000   0.018   0.000   0.006   0.016  -0.027  -0.007  -0.017   0.030   0.000   0.000  -0.001  -0.003   0.002   0.003  -0.005
  0.000  -0.003  -0.000  -0.003  -0.003   0.005   0.003   0.003  -0.005  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.005  -0.000  -0.003  -0.006   0.007   0.003   0.006  -0.008  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.002
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
  0.001  -0.004  -0.000  -0.012  -0.011   0.022   0.010   0.011  -0.018  -0.000  -0.000   0.000   0.003  -0.000  -0.003   0.001
 -0.001   0.007   0.000   0.019   0.022  -0.027  -0.014  -0.019   0.025   0.000   0.000  -0.001  -0.002   0.002   0.001  -0.004
  0.000  -0.003  -0.000  -0.003  -0.011   0.004   0.003   0.008  -0.004  -0.000  -0.000   0.000  -0.001  -0.002  -0.001  -0.000
 -0.001   0.004   0.000   0.011   0.012  -0.023  -0.009  -0.013   0.019   0.000   0.000  -0.000   0.001   0.002  -0.000  -0.003
 -0.001   0.003   0.000   0.004   0.023  -0.010  -0.004  -0.017   0.011   0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.001
  0.001  -0.004  -0.000  -0.005  -0.019   0.028   0.007   0.017  -0.023  -0.000  -0.000   0.001   0.002   0.001  -0.001   0.002
 -0.000   0.000   0.000  -0.003   0.003  -0.009   0.001  -0.003   0.007  -0.000   0.000  -0.000   0.001   0.002   0.001   0.001
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.003   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.003  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.534  -0.001  -0.208  -0.328   0.409   0.227   0.358  -0.446  -0.006  -0.010   0.013  -0.080   0.068   0.032  -0.100
 -0.000  -0.001   0.000   0.000   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.208   0.000   0.085   0.114  -0.144  -0.091  -0.126   0.159   0.003   0.003  -0.004   0.067  -0.057   0.009   0.021
 -0.001  -0.328   0.000   0.114   0.199  -0.235  -0.126  -0.219   0.258   0.003   0.006  -0.007   0.031  -0.053  -0.059   0.089
  0.000   0.409  -0.001  -0.144  -0.235   0.309   0.159   0.258  -0.338  -0.004  -0.007   0.009  -0.066   0.034  -0.010  -0.094
  0.000   0.227  -0.000  -0.091  -0.126   0.159   0.098   0.139  -0.175  -0.003  -0.004   0.005  -0.073   0.062  -0.010  -0.023
  0.001   0.358  -0.001  -0.126  -0.219   0.258   0.139   0.241  -0.283  -0.004  -0.007   0.008  -0.034   0.058   0.064  -0.096
 -0.000  -0.446   0.001   0.159   0.258  -0.338  -0.175  -0.283   0.369   0.005   0.008  -0.011   0.072  -0.037   0.011   0.102
 -0.000  -0.006   0.000   0.003   0.003  -0.004  -0.003  -0.004   0.005   0.000   0.000  -0.000   0.003  -0.002   0.000   0.001
 -0.000  -0.010   0.000   0.003   0.006  -0.007  -0.004  -0.007   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.013  -0.000  -0.004  -0.007   0.009   0.005   0.008  -0.011  -0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.003
 -0.000  -0.080   0.001   0.067   0.031  -0.066  -0.073  -0.034   0.072   0.003   0.001  -0.002   0.006  -0.009  -0.006   0.014
  0.000   0.068  -0.000  -0.057  -0.053   0.034   0.062   0.058  -0.037  -0.002  -0.002   0.001  -0.009   0.004   0.004  -0.012
  0.000   0.032  -0.000   0.009  -0.059  -0.010  -0.010   0.064   0.011   0.000  -0.002  -0.001  -0.006   0.004  -0.005  -0.005
 -0.000  -0.100   0.001   0.021   0.089  -0.094  -0.023  -0.096   0.102   0.001   0.003  -0.003   0.014  -0.012  -0.005   0.011
  0.000   0.053  -0.000   0.019  -0.023   0.077  -0.020   0.025  -0.084   0.001  -0.001   0.003  -0.008   0.008   0.004  -0.005
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.005  -0.001   0.003  -0.001
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.005   0.000   0.000
  0.000  -0.003   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.003   0.000   0.000  -0.000   0.003   0.000   0.008  -0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.007
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.003  -0.002  -0.002
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.004  -0.000  -0.001  -0.003   0.002   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.006   0.001  -0.000  -0.002
 -0.001  -0.006   0.000   0.001   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.005  -0.006  -0.000   0.004
  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   0.005   0.003  -0.001
 -0.000  -0.005   0.000   0.001   0.004  -0.003  -0.002  -0.004   0.005   0.000   0.000  -0.000   0.002  -0.003   0.005   0.004
 -0.001  -0.004   0.000   0.002   0.001  -0.003  -0.002  -0.003   0.003   0.000   0.000  -0.000  -0.000  -0.001  -0.006   0.006
  0.001   0.006  -0.000  -0.004  -0.004   0.004   0.003   0.005  -0.006  -0.000  -0.000   0.000  -0.001  -0.002   0.000  -0.007
 -0.000  -0.002   0.000   0.002   0.001  -0.001  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.003   0.000  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2685: real time      0.2692
    STRESS:  cpu time      3.0096: real time      3.0176
    FORCOR:  cpu time      0.5031: real time      0.5046
    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   986.86308   986.86308   986.86308
  Ewald     519.69028   939.36388 -4070.45640 -1017.58778 -1047.61859 -1565.14076
  Hartree 23509.21165 23987.48392 19455.43322  -937.94828  -905.01220 -1448.46566
  E(xc)   -4580.46069 -4580.21432 -4579.60275    -0.13267    -0.02121    -0.35268
  Local  -39405.23559-40312.53124-30767.06398  1952.97798  1955.71009  3011.33806
  n-local   437.41926   427.45192   421.31319    -0.76013    -2.05806     3.73041
  augment  3756.75154  3759.01127  3760.13754     0.30672    -1.20016     0.76300
  Kinetic 14775.76462 14792.54778 14793.34946     3.18501     0.18165    -1.86467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00415    -0.02370    -0.02663     0.04085    -0.01848     0.00772
  in kB       0.00287    -0.01637    -0.01839     0.02822    -0.01276     0.00533
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2319.51
      direct lattice vectors                 reciprocal lattice vectors
    13.517166965  0.043778025  0.116280851     0.073845996  0.041886428 -0.000192347
    -6.720494347 11.847488034 -0.169748422    -0.000280328  0.084259449  0.000864521
     0.121585712 -0.147955743 14.459739263    -0.000597138  0.000652316  0.069169236

  length of vectors
    13.517737995 13.621924662 14.461007349     0.084898416  0.084264350  0.069174889


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.172E+03 -.291E+03 -.140E+03   -.174E+03 0.293E+03 0.142E+03   0.222E+01 -.225E+01 -.243E+01
   0.299E+03 -.110E+03 0.249E+03   -.291E+03 0.110E+03 -.247E+03   -.761E+01 0.280E+00 -.195E+01
   -.311E+03 0.848E+02 -.201E+03   0.303E+03 -.842E+02 0.198E+03   0.762E+01 -.636E+00 0.271E+01
   -.135E+03 -.217E+03 0.154E+03   0.134E+03 0.219E+03 -.153E+03   0.802E+00 -.150E+01 -.114E+01
   0.258E+03 0.154E+03 -.297E+03   -.259E+03 -.156E+03 0.295E+03   0.838E+00 0.248E+01 0.121E+01
   -.448E+02 -.254E+03 -.242E+03   0.438E+02 0.254E+03 0.243E+03   0.101E+01 -.961E+00 -.788E+00
   0.377E+03 0.123E+03 -.167E+03   -.384E+03 -.122E+03 0.166E+03   0.664E+01 -.971E+00 0.591E+00
   -.848E+02 0.534E+03 0.390E+03   0.852E+02 -.539E+03 -.390E+03   -.476E+00 0.492E+01 0.606E+00
   -.357E+03 -.143E+03 0.220E+03   0.364E+03 0.141E+03 -.220E+03   -.700E+01 0.204E+01 -.317E+00
   -.203E+03 -.945E+02 0.160E+03   0.207E+03 0.964E+02 -.166E+03   -.356E+01 -.188E+01 0.582E+01
   -.669E+02 0.266E+03 0.287E+03   0.645E+02 -.267E+03 -.279E+03   0.239E+01 0.893E+00 -.743E+01
   0.917E+02 -.259E+03 -.232E+03   -.885E+02 0.260E+03 0.225E+03   -.312E+01 -.146E+01 0.696E+01
   0.200E+03 0.130E+03 -.114E+03   -.201E+03 -.132E+03 0.118E+03   0.150E+01 0.258E+01 -.434E+01
   0.568E+00 0.243E+03 0.189E+03   -.306E+01 -.241E+03 -.187E+03   0.249E+01 -.199E+01 -.156E+01
   -.474E+03 -.222E+03 0.294E+03   0.472E+03 0.220E+03 -.292E+03   0.242E+01 0.153E+01 -.241E+01
   0.172E+03 0.511E+03 0.225E+03   -.165E+03 -.511E+03 -.227E+03   -.664E+01 0.419E+00 0.257E+01
   -.205E+03 0.436E+02 -.994E+02   0.208E+03 -.497E+02 0.106E+03   -.293E+01 0.608E+01 -.698E+01
   -.399E+03 0.271E+03 -.340E+03   0.398E+03 -.273E+03 0.331E+03   0.114E+01 0.214E+01 0.863E+01
   0.308E+03 -.907E+02 0.194E+03   -.307E+03 0.928E+02 -.184E+03   -.673E+00 -.214E+01 -.102E+02
   0.291E+03 -.190E+03 0.167E+03   -.294E+03 0.197E+03 -.174E+03   0.342E+01 -.622E+01 0.697E+01
   -.429E+02 -.323E+03 -.132E+03   0.345E+02 0.323E+03 0.136E+03   0.846E+01 -.330E+00 -.428E+01
   0.236E+03 0.200E+03 -.187E+03   -.229E+03 -.195E+03 0.185E+03   -.698E+01 -.509E+01 0.222E+01
   -.111E+03 -.382E+03 -.290E+03   0.113E+03 0.381E+03 0.290E+03   -.272E+01 0.700E+00 0.134E+00
   0.126E+03 0.370E+02 -.510E+02   -.125E+03 -.332E+02 0.503E+02   -.105E+01 -.397E+01 0.735E+00
   0.141E+03 0.126E+03 -.156E+03   -.139E+03 -.131E+03 0.154E+03   -.204E+01 0.468E+01 0.138E+01
   -.426E+02 -.194E+03 -.110E+03   0.460E+02 0.195E+03 0.106E+03   -.357E+01 -.428E+00 0.357E+01
   0.102E+03 -.718E+02 0.929E+02   -.102E+03 0.723E+02 -.912E+02   -.119E+00 -.436E+00 -.184E+01
   0.186E+03 -.809E+02 0.992E+02   -.186E+03 0.803E+02 -.104E+03   0.166E+00 0.683E+00 0.530E+01
   -.890E+02 0.730E+02 -.636E+02   0.890E+02 -.722E+02 0.697E+02   -.564E-01 -.914E+00 -.647E+01
   -.191E+03 0.636E+02 -.156E+03   0.191E+03 -.637E+02 0.154E+03   0.277E+00 0.105E+00 0.132E+01
   -.490E+02 0.806E+02 -.123E+03   0.517E+02 -.771E+02 0.121E+03   -.284E+01 -.365E+01 0.268E+01
   0.788E+02 0.129E+03 0.526E+02   -.816E+02 -.131E+03 -.496E+02   0.286E+01 0.186E+01 -.310E+01
   -.984E+02 -.450E+02 0.811E+02   0.955E+02 0.494E+02 -.791E+02   0.298E+01 -.464E+01 -.214E+01
   -.907E+01 0.144E+03 0.116E+03   0.825E+01 -.141E+03 -.120E+03   0.876E+00 -.304E+01 0.343E+01
   -.166E+03 -.111E+03 0.899E+02   0.164E+03 0.108E+03 -.887E+02   0.130E+01 0.334E+01 -.126E+01
   0.567E+02 -.695E+02 0.140E+03   -.596E+02 0.660E+02 -.138E+03   0.300E+01 0.363E+01 -.213E+01
   -.495E+01 -.146E+03 -.923E+02   0.628E+01 0.143E+03 0.950E+02   -.141E+01 0.315E+01 -.282E+01
   -.200E+03 0.404E+02 -.199E+03   0.215E+03 -.746E+02 0.205E+03   -.154E+02 0.343E+02 -.609E+01
   -.196E+03 0.227E+03 -.965E+02   0.214E+03 -.242E+03 0.928E+02   -.180E+02 0.157E+02 0.368E+01
   0.821E+02 -.150E+03 -.233E+03   -.608E+02 0.163E+03 0.253E+03   -.214E+02 -.137E+02 -.200E+02
   -.103E+03 -.151E+03 0.251E+03   0.132E+03 0.149E+03 -.264E+03   -.293E+02 0.241E+01 0.134E+02
   0.240E+03 0.603E+02 0.277E+03   -.248E+03 -.487E+02 -.302E+03   0.756E+01 -.117E+02 0.255E+02
   0.245E+02 -.929E+01 -.382E+03   0.775E+00 0.196E+02 0.399E+03   -.254E+02 -.104E+02 -.170E+02
   -.145E+03 -.120E+03 0.286E+03   0.173E+03 0.107E+03 -.296E+03   -.283E+02 0.121E+02 0.105E+02
   0.349E+02 -.608E+02 -.136E+03   -.436E+02 0.655E+02 0.139E+03   0.869E+01 -.481E+01 -.321E+01
   0.187E+03 -.302E+02 0.239E+03   -.202E+03 0.644E+02 -.247E+03   0.150E+02 -.343E+02 0.775E+01
   -.963E+02 -.728E+02 0.318E+03   0.882E+02 0.823E+02 -.322E+03   0.809E+01 -.955E+01 0.346E+01
   -.138E+03 -.125E+03 -.380E+03   0.140E+03 0.113E+03 0.407E+03   -.121E+01 0.116E+02 -.275E+02
   0.728E+02 -.506E+02 0.327E+03   -.531E+02 0.344E+02 -.347E+03   -.198E+02 0.163E+02 0.197E+02
   0.637E+02 0.109E+03 -.261E+03   -.841E+02 -.922E+02 0.283E+03   0.205E+02 -.164E+02 -.228E+02
   -.175E+02 0.135E+03 0.269E+03   -.896E+01 -.145E+03 -.288E+03   0.266E+02 0.103E+02 0.188E+02
   -.828E+01 0.778E+02 -.372E+03   -.206E+02 -.738E+02 0.386E+03   0.290E+02 -.404E+01 -.138E+02
   -.334E+02 0.410E+02 0.150E+03   0.421E+02 -.454E+02 -.152E+03   -.869E+01 0.443E+01 0.211E+01
   0.162E+03 0.126E+03 -.291E+03   -.190E+03 -.114E+03 0.304E+03   0.278E+02 -.126E+02 -.135E+02
   -.818E+02 0.349E+02 0.306E+03   0.599E+02 -.489E+02 -.325E+03   0.219E+02 0.140E+02 0.187E+02
   -.188E+03 -.200E+03 0.708E+02   0.175E+03 0.216E+03 -.592E+02   0.138E+02 -.166E+02 -.116E+02
   -.927E+02 -.837E+02 -.208E+03   0.913E+02 0.816E+02 0.222E+03   0.139E+01 0.217E+01 -.149E+02
   0.392E+03 -.728E+02 0.196E+03   -.420E+03 0.585E+02 -.201E+03   0.280E+02 0.143E+02 0.421E+01
   -.104E+03 0.285E+03 -.392E+02   0.124E+03 -.293E+03 0.552E+02   -.204E+02 0.759E+01 -.161E+02
   -.336E+03 -.342E+03 0.342E+02   0.345E+03 0.372E+03 -.272E+02   -.943E+01 -.308E+02 -.702E+01
   0.401E+03 0.505E+01 -.102E+02   -.429E+03 -.226E+02 0.231E+02   0.282E+02 0.176E+02 -.129E+02
   -.247E+03 0.256E+03 0.185E+03   0.285E+03 -.264E+03 -.190E+03   -.377E+02 0.773E+01 0.492E+01
   0.461E+03 0.195E+02 -.115E+03   -.482E+03 -.232E+02 0.124E+03   0.216E+02 0.365E+01 -.921E+01
   0.171E+01 0.385E+03 -.130E+03   0.161E+02 -.400E+03 0.154E+03   -.178E+02 0.154E+02 -.247E+02
   0.374E+02 -.309E+03 -.684E+01   -.562E+02 0.316E+03 -.947E+01   0.188E+02 -.729E+01 0.164E+02
   -.445E+03 -.441E+02 0.140E+03   0.467E+03 0.475E+02 -.149E+03   -.221E+02 -.339E+01 0.911E+01
   0.277E+03 -.290E+03 -.137E+03   -.314E+03 0.300E+03 0.138E+03   0.370E+02 -.101E+02 -.423E+00
   0.256E+01 -.347E+03 0.173E+03   -.190E+02 0.361E+03 -.200E+03   0.165E+02 -.141E+02 0.274E+02
   -.415E+03 0.529E+02 -.147E+03   0.443E+03 -.392E+02 0.148E+03   -.281E+02 -.137E+02 -.880E+00
   -.395E+03 0.421E+02 -.641E+02   0.423E+03 -.235E+02 0.540E+02   -.285E+02 -.186E+02 0.101E+02
   0.338E+03 0.298E+03 -.147E+03   -.340E+03 -.329E+03 0.143E+03   0.118E+01 0.317E+02 0.328E+01
   0.152E+03 0.211E+03 -.229E+02   -.139E+03 -.230E+03 0.103E+02   -.134E+02 0.189E+02 0.126E+02
   0.381E+02 0.114E+03 0.245E+03   -.336E+02 -.110E+03 -.260E+03   -.450E+01 -.381E+01 0.148E+02
   0.843E+02 -.338E+03 -.233E+03   -.635E+02 0.361E+03 0.245E+03   -.209E+02 -.232E+02 -.121E+02
   -.851E+02 -.298E+03 -.393E+03   0.899E+02 0.311E+03 0.415E+03   -.479E+01 -.131E+02 -.217E+02
   0.212E+03 0.162E+03 -.286E+03   -.238E+03 -.148E+03 0.308E+03   0.258E+02 -.132E+02 -.217E+02
   0.912E+01 0.219E+03 0.305E+03   -.326E+02 -.230E+03 -.329E+03   0.235E+02 0.110E+02 0.245E+02
   0.111E+02 -.206E+03 0.372E+03   -.919E+01 0.202E+03 -.402E+03   -.188E+01 0.368E+01 0.300E+02
   0.966E+02 0.244E+03 -.477E+03   -.103E+03 -.239E+03 0.507E+03   0.676E+01 -.430E+01 -.306E+02
   -.912E+02 0.335E+03 0.253E+03   0.709E+02 -.358E+03 -.264E+03   0.203E+02 0.231E+02 0.112E+02
   0.208E+03 -.226E+02 -.368E+03   -.215E+03 0.307E+02 0.387E+03   0.717E+01 -.809E+01 -.189E+02
   -.193E+03 0.380E+02 0.404E+03   0.200E+03 -.469E+02 -.424E+03   -.662E+01 0.893E+01 0.202E+02
   -.279E+03 -.223E+03 0.350E+03   0.303E+03 0.209E+03 -.371E+03   -.242E+02 0.135E+02 0.215E+02
   -.414E+01 -.290E+03 -.373E+03   0.287E+02 0.300E+03 0.397E+03   -.246E+02 -.100E+02 -.240E+02
   0.103E+03 0.395E+03 0.462E+03   -.110E+03 -.407E+03 -.482E+03   0.729E+01 0.111E+02 0.204E+02
   0.256E+03 -.475E+02 0.270E+03   -.256E+03 0.735E+02 -.285E+03   0.643E+00 -.260E+02 0.146E+02
   -.161E+03 0.199E+02 -.290E+03   0.156E+03 -.428E+02 0.312E+03   0.527E+01 0.229E+02 -.220E+02
   0.248E+03 -.695E+02 0.341E+03   -.240E+03 0.910E+02 -.362E+03   -.742E+01 -.216E+02 0.204E+02
   0.123E+03 0.114E+03 0.386E+03   -.114E+03 -.108E+03 -.408E+03   -.915E+01 -.600E+01 0.223E+02
   -.121E+03 -.111E+03 -.381E+03   0.112E+03 0.105E+03 0.405E+03   0.906E+01 0.633E+01 -.237E+02
   -.335E+03 0.881E+02 -.354E+03   0.334E+03 -.114E+03 0.369E+03   0.330E+00 0.257E+02 -.152E+02
   0.308E+03 -.338E+03 -.103E+03   -.333E+03 0.359E+03 0.943E+02   0.248E+02 -.211E+02 0.892E+01
   0.164E+03 -.433E+03 0.430E+02   -.169E+03 0.454E+03 -.456E+02   0.579E+01 -.219E+02 0.262E+01
   0.132E+03 0.270E+03 -.397E+02   -.135E+03 -.283E+03 0.176E+02   0.286E+01 0.139E+02 0.221E+02
   -.213E+03 -.168E+02 -.190E+03   0.217E+03 0.166E+02 0.185E+03   -.422E+01 0.161E+00 0.460E+01
   0.262E+03 0.354E+03 -.124E+03   -.273E+03 -.361E+03 0.101E+03   0.116E+02 0.710E+01 0.235E+02
   0.320E+03 0.338E+03 0.112E+03   -.337E+03 -.352E+03 -.122E+03   0.165E+02 0.141E+02 0.972E+01
   -.307E+03 0.400E+02 -.839E+02   0.329E+03 -.408E+02 0.604E+02   -.217E+02 0.812E+00 0.235E+02
   -.505E+03 -.609E+02 -.722E+02   0.529E+03 0.675E+02 0.501E+02   -.240E+02 -.661E+01 0.222E+02
   0.137E+03 -.342E+03 -.607E+02   -.146E+03 0.352E+03 0.338E+02   0.832E+01 -.965E+01 0.270E+02
   0.386E+03 0.596E+02 0.463E+02   -.409E+03 -.686E+02 -.235E+02   0.235E+02 0.902E+01 -.229E+02
   -.746E+02 0.213E+03 0.343E+02   0.800E+02 -.218E+03 -.750E+01   -.540E+01 0.480E+01 -.269E+02
   0.460E+03 -.116E+01 0.137E+03   -.482E+03 0.235E+01 -.128E+03   0.215E+02 -.120E+01 -.927E+01
   0.332E+03 -.335E+02 0.115E+03   -.356E+03 0.354E+02 -.935E+02   0.243E+02 -.190E+01 -.218E+02
   -.321E+03 0.317E+03 0.137E+03   0.346E+03 -.337E+03 -.129E+03   -.250E+02 0.194E+02 -.844E+01
   -.233E+03 0.543E+03 -.614E+02   0.241E+03 -.564E+03 0.657E+02   -.737E+01 0.214E+02 -.431E+01
   -.165E+03 -.197E+03 0.846E+02   0.175E+03 0.200E+03 -.597E+02   -.104E+02 -.275E+01 -.250E+02
   -.318E+03 -.326E+03 -.801E+02   0.335E+03 0.338E+03 0.899E+02   -.173E+02 -.130E+02 -.974E+01
   -.193E+03 -.377E+03 0.273E+02   0.196E+03 0.392E+03 -.513E+01   -.397E+01 -.158E+02 -.223E+02
 -----------------------------------------------------------------------------------------------
   -.819E+01 -.128E+01 0.125E+02   0.227E-11 0.102E-11 -.368E-12   0.810E+01 0.107E+01 -.131E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.74015      3.66632      4.63693         0.004552     -0.002109      0.010796
     -1.19809      2.59794     12.86034         0.003649      0.007677     -0.001261
      8.09129      9.16358      1.55131         0.008447     -0.000116     -0.004562
      3.02380      7.83004      7.95000         0.002438      0.004654     -0.006061
      4.04046      3.96192      6.42677        -0.014049      0.001986      0.004693
     -1.16699     10.39738     11.26260         0.003508      0.007572      0.004409
      4.86725      9.09994      1.40933        -0.001820     -0.005526      0.002217
      8.07242      1.30951      3.24103         0.011179     -0.003093     -0.006412
      2.02776      2.63473     12.99574        -0.002344     -0.008758     -0.007016
     -3.59336     11.58462     12.98925        -0.006944     -0.016534      0.004787
      5.41441      8.92691     12.82496        -0.002402      0.000636      0.001695
      1.47914      2.81257      1.58222        -0.000176     -0.001119     -0.001464
     10.47214      0.16723      1.42073        -0.000169     -0.003382      0.002048
     -1.35757      5.20883      7.98663        -0.001243     -0.004672     -0.002405
      9.60742      3.96290      3.35161         0.004708     -0.002142     -0.004163
      5.02021      1.15822      3.37708        -0.000009     -0.003973     -0.001057
      1.79861      5.09712     11.20122        -0.003428     -0.001999     -0.003170
      8.41682      1.07623      6.30138         0.000469     -0.002572      0.002292
     -1.48322     10.66127      8.20790        -0.000114      0.000237      0.003858
      5.12397      6.66245      3.25230         0.004999     -0.002072      0.014043
      1.83112     10.58679     11.12017        -0.001952      0.002767      0.001786
     -2.66266      7.77909     11.11466        -0.002965      0.017569     -0.013463
      8.38353      6.53134      6.41424        -0.000480      0.005586      0.002665
     -1.30963      5.05445     11.17644        -0.007564      0.006936     -0.000496
      5.30433      1.26944      6.59217         0.007436      0.000441      0.005361
      5.33364      6.69093      6.48921        -0.000890      0.001676     -0.003008
     -2.87808      7.84019      8.05300        -0.010886      0.003383      0.002232
      3.57432      3.93713      3.36113         0.011921      0.003954      0.009868
      3.26421      7.84615     11.11466        -0.002210     -0.000937     -0.008882
      9.88361      3.87324      6.40426        -0.000299     -0.012395      0.003580
     -4.05263     11.83297      1.69311         0.006474     -0.011360     -0.013565
      1.69513      5.11019      7.94409         0.006572     -0.003129     -0.001634
      1.60040     10.45534      7.89196         0.004265      0.012439     -0.012682
     -5.02256      8.95822     12.94508         0.008449      0.008300     -0.003172
      8.24250      6.69764      3.24579         0.001372      0.001748      0.001705
     10.91674     -0.07562     12.75290         0.004667     -0.000063     -0.008852
     11.91555      2.78545      1.44892        -0.010995      0.003877      0.005468
     11.86916      1.27601      1.56032        -0.000271      0.000068      0.002986
     -1.28146      8.77484     11.05658        -0.000627      0.000598     -0.003208
      0.11410      5.35174     11.61485        -0.005162      0.001426     -0.003574
     -1.69972      6.89280      7.72627        -0.020273     -0.005715     -0.011732
      2.16680      6.53136      7.46346         0.001566     -0.002751     -0.001276
      6.78340      1.43467      6.88398         0.005606     -0.007545      0.003801
      5.19688     10.63287     12.42336         0.001849     -0.000786     -0.004347
      6.52527      9.22861      1.55444        -0.003257      0.002729     -0.001803
     -4.97703     10.46355     12.79922        -0.002530      0.003860     -0.005349
      8.16392      2.98300      3.47984         0.010699     -0.002751     -0.013718
      4.78979      5.31597      6.98228        -0.003231      0.001823     -0.003968
      4.41179      2.75071      2.94552        -0.005948     -0.001680     -0.001516
      2.43827      9.00443     11.60368        -0.000667     -0.000893      0.000928
      0.13445     10.29186      7.55972         0.003562      0.002442      0.005867
      8.73485      4.85525      6.71269         0.018584      0.009019      0.016171
      0.36654      2.52963     12.87791        -0.004804     -0.000705      0.002259
      1.68325      1.13044      2.08162         0.006392     -0.004907      0.002051
      6.80989      6.39178      2.84347         0.000929      0.000900      0.005876
     10.88346      3.49086      2.29477        -0.002573      0.004222      0.004939
     -2.23578     10.82947     12.36052         0.000830      0.000199      0.002425
     -1.78327      3.72139     11.83057        -0.000212      0.003273      0.002109
     11.07769      4.18306      7.30094         0.010212     -0.018860     -0.006351
      4.49376      7.75270      7.25744         0.000064     -0.002553      0.007642
      4.67193      0.16096      7.39556        -0.000297      0.002065      0.000127
      4.72248      7.99304     11.48748        -0.002634     -0.003562      0.001869
      4.43021      7.95918      2.44351         0.005542     -0.002994     -0.001464
      3.79942      0.02242      2.87706        -0.001014     -0.003746     -0.003761
     -4.04324      7.52380      7.11625        -0.015551      0.019448     -0.000604
      2.48594      3.78276     11.98091        -0.002164     -0.002847      0.000716
      2.15592      3.82381      2.85945         0.008698      0.004466      0.003406
      3.10311     11.71492     11.53074        -0.001875      0.000513      0.000919
      8.70032      8.00385      2.53885        -0.003062     -0.000039      0.000848
      2.25259     11.59609      7.14450         0.004404      0.004453     -0.005037
      2.61050      4.07716      7.27746         0.000405     -0.004231     -0.000205
     -4.00931      8.21162     12.12058        -0.000116     -0.002625     -0.002407
      9.15918      0.96568      2.13831        -0.006942     -0.003074      0.000789
     -0.21491      3.25207      1.65742        -0.006068     -0.003796     -0.001417
      0.30436     10.82846     11.75928        -0.002887      0.000229     -0.001801
     -2.26153      6.13365     11.62841        -0.000781      0.014048     -0.007358
      0.29167      4.91188      7.43464         0.001340      0.007281      0.003532
      2.30780      9.13661      7.36577        -0.000421     -0.001957      0.003605
      4.61212      2.60380      7.07943         0.003934      0.000740     -0.000694
      7.10151      8.49024     12.75720         0.005662     -0.000885      0.001405
      4.23192     10.49584      1.82673        -0.000838     -0.002202      0.003557
      2.63179      1.23858     12.55048        -0.002090     -0.003817      0.002324
      9.17197      5.58284      2.81672         0.002055      0.003648     -0.000113
      6.74596      6.85151      6.96947        -0.001091     -0.006225      0.001460
      6.58251      0.95260      2.77280        -0.002759     -0.005069      0.000532
     -2.45585      9.27187      7.79269         0.001159     -0.000553     -0.004154
      2.69572      6.53566     11.57804         0.001459      0.000095      0.003399
      4.22031      5.22272      2.92368         0.001629      0.009027      0.006465
     11.70047      1.23989     12.45212        -0.002353     -0.000668     -0.002499
     -4.82369     10.51117      2.00887        -0.001316     -0.002453      0.002451
      9.41932      2.45817      6.69273        -0.005026     -0.005831      0.008366
     11.68118      3.04004     14.42690        -0.000654     -0.001352      0.001308
     -1.46069     11.09940      9.83036        -0.003059      0.001274      0.001289
     -1.37479      4.81933      9.67407        -0.002539      0.003690      0.000015
      3.21306      7.83409      9.53045        -0.001985     -0.004731      0.001183
      4.97653      1.10519      5.12885        -0.001684     -0.002805      0.006727
      4.71349      8.56105     14.33275        -0.000310      0.003340      0.001649
     -3.51199     11.79153      0.29147        -0.001310     -0.005410     -0.009902
     10.32238      4.05917      4.95123        -0.002505     -0.002382      0.003604
      5.10046      6.87470      5.02202        -0.004863      0.008731     -0.001983
     -3.33809      7.60753      9.48750        -0.008088      0.006216     -0.001097
      1.83353      5.02113      9.43251         0.000807      0.002613     -0.000968
      3.43000      3.97276      4.93443        -0.003405     -0.004410      0.003580
     10.31361     -0.01106     14.13368         0.006812     -0.002224     -0.004592
     -4.79053      8.75040     -0.01684        -0.002223      0.000955      0.001829
      8.41630      0.64212      4.66724         0.005450     -0.000537      0.002970
      1.88758     10.53200      9.36527         0.004315      0.001587     -0.005023
      2.19678      3.13952      0.07798        -0.000124     -0.000676      0.002938
      8.36491      6.96648      4.73755         0.003458     -0.000214      0.001831
 -----------------------------------------------------------------------------------
    total drift:                               -0.095253     -0.210402     -0.641289


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.54570212 eV

  energy  without entropy=    -1007.54570212  energy(sigma->0) =    -1007.54570212
 
 d Force = 0.3710774E-06[-0.166E-05, 0.240E-05]  d Energy = 0.2174376E-05-0.180E-05
 d Force = 0.1439474E-01[ 0.144E-01, 0.144E-01]  d Ewald  = 0.1521959E-01-0.825E-03


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


    POTLOK:  cpu time      2.3519: real time      2.3579


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


 stress matrix after NEB project (eV)
      0.00415      0.04063      0.00772
      0.04085     -0.02370     -0.01607
      0.00745     -0.01848     -0.02663
  FORCES: max atom, RMS     0.026233    0.009449
  FORCE total and by dimension    0.098652    0.020273
  Stress total and by dimension    0.072954    0.040851


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     38.4562: real time     38.7281
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56581. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7334. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10131. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1989.010
                            User time (sec):     1967.030
                          System time (sec):       21.980
                         Elapsed time (sec):     2003.756
  
                   Maximum memory used (kb):      367108.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1718669
                          Major page faults:            0
                 Voluntary context switches:        23133
